LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.19061 3.19061 3.19061 Created orthogonal box = (0 0 0) to (3.90769 2.25611 106.842) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.21025 4.51221 5.52631 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.2675 ghost atom cutoff = 10.2675 binsize = 5.13377, bins = 1 1 21 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) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -16.413586 -16.413586 2511.6552 -198.23367 -198.23367 7931.4329 -16.413586 0 100 -16.667302 -16.667302 14.9952 14.47683 13.852763 16.656007 -16.667302 0 200 -16.668532 -16.668532 30.999263 9.6007395 64.320746 19.076302 -16.668532 0 300 -16.668828 -16.668828 2.5303587 1.602013 4.3990256 1.5900375 -16.668828 0 400 -16.668833 -16.668833 0.0042835732 -0.0048105305 0.096470028 -0.078808778 -16.668833 0 500 -16.710846 -16.710846 46.083318 -20.569713 63.329841 95.489827 -16.710846 0 600 -16.719705 -16.719705 -44.458993 -5.6307223 -97.770866 -29.97539 -16.719705 0 700 -16.725781 -16.725781 -6.1893866 -5.3074344 0.065203466 -13.325929 -16.725781 0 800 -16.727566 -16.727566 -4.8027325 -1.118271 -4.7396497 -8.5502769 -16.727566 0 900 -16.728203 -16.728203 -27.625123 -37.718592 8.5322795 -53.689058 -16.728203 0 1000 -16.7291 -16.7291 1.3684221 6.3514014 2.7787093 -5.0248445 -16.7291 0 1100 -16.729239 -16.729239 -27.023956 -10.273651 -31.889806 -38.908412 -16.729239 0 1200 -16.729339 -16.729339 0.069278097 -11.019901 10.686774 0.54096212 -16.729339 0 1300 -16.729404 -16.729404 0.80271922 0.64392067 -0.16594944 1.9301864 -16.729404 0 1400 -16.729447 -16.729447 -5.2342129 -2.4649738 -2.4484776 -10.789187 -16.729447 0 1500 -16.729482 -16.729482 -0.55243427 6.333352 -7.00056 -0.99009482 -16.729482 0 1600 -16.729495 -16.729495 -1.4707364 -1.9078553 -1.5927255 -0.91162841 -16.729495 0 1700 -16.729497 -16.729497 0.011696192 0.031708641 0.1447685 -0.14138857 -16.729497 0 1800 -16.729497 -16.729497 -0.018070365 -0.0084224972 -0.02357749 -0.022211107 -16.729497 0 1900 -16.729497 -16.729497 -0.012432908 -0.015516329 -0.017514429 -0.0042679676 -16.729497 0 2000 -16.729497 -16.729497 0.0014588989 0.0016897206 0.0017757657 0.00091121053 -16.729497 0 2100 -16.729497 -16.729497 -0.00096437717 -0.0016072961 -0.00040004643 -0.00088578896 -16.729497 0 2189 -16.729497 -16.729497 5.9666155e-05 -9.627764e-05 0.00019360455 8.1671558e-05 -16.729497 0 Loop time of 5.91394 on 1 procs for 2189 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.4135858321 -16.7294974085 -16.7294974085 Force two-norm initial, final = 5.30731 1.36404e-07 Force max component initial, final = 4.66297 1.13583e-07 Final line search alpha, max atom move = 1 1.13583e-07 Iterations, force evaluations = 2189 4371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1664 | 4.1664 | 4.1664 | 0.0 | 70.45 Neigh | 0.84022 | 0.84022 | 0.84022 | 0.0 | 14.21 Comm | 0.29484 | 0.29484 | 0.29484 | 0.0 | 4.99 Output | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6115 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8924 ave 8924 max 8924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 Neighbor list builds = 370 Dangerous builds = 175 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2189 -16.411724 -16.411724 2498.8581 521.20307 -896.71454 7872.0857 -16.411724 0 2200 -16.635671 -16.635671 -254.04878 -376.46134 87.13616 -472.82117 -16.635671 0 2300 -16.662317 -16.662317 -20.107009 4.9347613 -45.641591 -19.614198 -16.662317 0 2400 -16.663825 -16.663825 -32.683211 4.7332215 -124.69071 21.907856 -16.663825 0 2500 -16.713412 -16.713412 59.932717 50.340461 26.231159 103.22653 -16.713412 0 2600 -16.725433 -16.725433 -58.831099 -29.936047 -84.343248 -62.214002 -16.725433 0 2700 -16.728205 -16.728205 3.9001667 11.11292 3.6879795 -3.1003993 -16.728205 0 2800 -16.729261 -16.729261 15.463194 45.94491 -29.503834 29.948506 -16.729261 0 2900 -16.73269 -16.73269 1.6992501 -2.1144493 7.2144204 -0.002220928 -16.73269 0 3000 -16.732863 -16.732863 -9.7282818 -22.449359 -13.337313 6.6018268 -16.732863 0 3100 -16.733005 -16.733005 3.5504342 6.9256433 2.850691 0.87496842 -16.733005 0 3200 -16.733075 -16.733075 1.2937598 0.15513466 2.6141349 1.1120098 -16.733075 0 3300 -16.733176 -16.733176 -1.290723 -4.2307434 -0.92864959 1.287224 -16.733176 0 3400 -16.733246 -16.733246 -0.16208025 -0.95132472 0.5005736 -0.035489651 -16.733246 0 3500 -16.733261 -16.733261 1.050314 1.5321776 0.35180831 1.2669562 -16.733261 0 3600 -16.733275 -16.733275 -0.10621511 -0.15727531 -0.064418775 -0.096951246 -16.733275 0 3700 -16.733276 -16.733276 -0.033261455 -0.018403434 0.014639995 -0.096020928 -16.733276 0 3800 -16.733276 -16.733276 -0.0037642789 -0.012753304 -0.00099484704 0.0024553146 -16.733276 0 3900 -16.733276 -16.733276 -0.0002641804 -0.001568437 0.0012916593 -0.00051576348 -16.733276 0 3974 -16.733276 -16.733276 -4.5759323e-06 -4.6294216e-05 2.8076353e-05 4.4900664e-06 -16.733276 0 Loop time of 5.15795 on 1 procs for 1785 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 = -16.4117239292 -16.7332763592 -16.7332763592 Force two-norm initial, final = 5.2928 2.3138e-07 Force max component initial, final = 4.62872 5.16327e-08 Final line search alpha, max atom move = 0.5 2.58164e-08 Iterations, force evaluations = 1785 3564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9033 | 3.9033 | 3.9033 | 0.0 | 75.68 Neigh | 0.44225 | 0.44225 | 0.44225 | 0.0 | 8.57 Comm | 0.23113 | 0.23113 | 0.23113 | 0.0 | 4.48 Output | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5806 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 Neighbor list builds = 308 Dangerous builds = 130 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3974 -16.733276 -16.733276 -4.5759235e-06 -4.6294224e-05 2.8076386e-05 4.4900672e-06 -16.733276 0 4000 -16.733276 -16.733276 0.00010155971 0.00012775223 7.9053329e-05 9.7873582e-05 -16.733276 0 4100 -16.733276 -16.733276 -7.7699677e-05 -9.5328086e-05 -0.00011046936 -2.7301586e-05 -16.733276 0 4200 -16.733276 -16.733276 1.4952921e-06 3.9065648e-07 2.6988382e-06 1.3963816e-06 -16.733276 0 4300 -16.733276 -16.733276 -8.5368439e-08 -1.3999434e-07 -4.8295103e-08 -6.7815878e-08 -16.733276 0 4384 -16.733276 -16.733276 3.9581285e-08 1.6478837e-08 8.7010433e-09 9.3563975e-08 -16.733276 0 Loop time of 0.77041 on 1 procs for 410 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 = -16.7332763592 -16.7332763592 -16.7332763592 Force two-norm initial, final = 2.07029e-07 5.63552e-11 Force max component initial, final = 5.16327e-08 5.5008e-11 Final line search alpha, max atom move = 1 5.5008e-11 Iterations, force evaluations = 410 819 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67279 | 0.67279 | 0.67279 | 0.0 | 87.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026332 | 0.026332 | 0.026332 | 0.0 | 3.42 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.07 Other | | 0.07059 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 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 : 4384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4384 -16.731421 -16.731421 15.506401 -78.594435 84.111954 41.001683 -16.731421 0 4400 -16.731458 -16.731458 0.034191854 1.6834575 -1.5780819 -0.0027999769 -16.731458 0 4500 -16.731461 -16.731461 -0.0084578897 -0.17664132 0.28610458 -0.13483693 -16.731461 0 4600 -16.731461 -16.731461 -0.039774107 -0.045833969 -0.056701297 -0.016787055 -16.731461 0 4700 -16.731461 -16.731461 0.003459728 -0.0033168113 0.0070726168 0.0066233785 -16.731461 0 4800 -16.731461 -16.731461 -7.2827277e-05 0.00018050552 -0.00016269793 -0.00023628942 -16.731461 0 4900 -16.731461 -16.731461 1.106761e-06 7.7910812e-06 4.3270518e-06 -8.79785e-06 -16.731461 0 5000 -16.731461 -16.731461 1.5849438e-08 -7.6806895e-09 1.4904273e-08 4.032473e-08 -16.731461 0 5046 -16.731461 -16.731461 -1.4272862e-10 -6.690867e-10 -5.8171289e-10 8.2261374e-10 -16.731461 0 Loop time of 1.56032 on 1 procs for 662 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 = -16.7314209415 -16.731461304 -16.731461304 Force two-norm initial, final = 0.0724375 1.06974e-12 Force max component initial, final = 0.049451 4.83619e-13 Final line search alpha, max atom move = 1 4.83619e-13 Iterations, force evaluations = 662 1323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3017 | 1.3017 | 1.3017 | 0.0 | 83.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065871 | 0.065871 | 0.065871 | 0.0 | 4.22 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.02 Modify | 0.0010159 | 0.0010159 | 0.0010159 | 0.0 | 0.07 Other | | 0.1914 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 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 : 5046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5046 -16.726843 -16.726843 39.220906 -69.342564 84.859432 102.14585 -16.726843 0 5100 -16.727009 -16.727009 5.5822309 4.0669566 13.000103 -0.32036657 -16.727009 0 5200 -16.727019 -16.727019 -0.033322447 -0.0671073 0.012184988 -0.045045028 -16.727019 0 5300 -16.727019 -16.727019 -0.0010276999 -0.0026187855 -0.0023312968 0.0018669826 -16.727019 0 5400 -16.727019 -16.727019 3.9801612e-07 -2.0761138e-05 2.4797422e-05 -2.842235e-06 -16.727019 0 5500 -16.727019 -16.727019 7.8769017e-05 4.1052831e-05 0.00012348039 7.177383e-05 -16.727019 0 5600 -16.727019 -16.727019 3.5608772e-05 2.5062172e-05 3.7629921e-05 4.4134223e-05 -16.727019 0 5700 -16.727019 -16.727019 2.2355428e-06 2.0298726e-06 2.0432865e-06 2.6334694e-06 -16.727019 0 5790 -16.727019 -16.727019 -1.1316858e-07 -1.2104079e-07 -1.2820199e-07 -9.0262958e-08 -16.727019 0 Loop time of 1.79972 on 1 procs for 744 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 = -16.7268428883 -16.727018983 -16.727018983 Force two-norm initial, final = 0.0910353 1.57135e-10 Force max component initial, final = 0.0600574 7.53747e-11 Final line search alpha, max atom move = 1 7.53747e-11 Iterations, force evaluations = 744 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4627 | 1.4627 | 1.4627 | 0.0 | 81.27 Neigh | 0.0081513 | 0.0081513 | 0.0081513 | 0.0 | 0.45 Comm | 0.10244 | 0.10244 | 0.10244 | 0.0 | 5.69 Output | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.02 Modify | 0.0012655 | 0.0012655 | 0.0012655 | 0.0 | 0.07 Other | | 0.2248 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 5790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5790 -16.721157 -16.721157 51.95296 -56.21534 79.032331 133.04189 -16.721157 0 5800 -16.721362 -16.721362 -52.807658 -87.372166 -15.899036 -55.151773 -16.721362 0 5900 -16.721434 -16.721434 0.38989572 0.28678178 0.28784966 0.59505574 -16.721434 0 6000 -16.721434 -16.721434 -0.29990212 -0.36279644 0.070593602 -0.60750352 -16.721434 0 6100 -16.721434 -16.721434 -0.08895198 -0.06371841 -0.090265023 -0.11287251 -16.721434 0 6200 -16.721434 -16.721434 0.017630709 -0.017837272 0.044096512 0.026632887 -16.721434 0 6257 -16.721434 -16.721434 -0.0031829461 0.0013445697 -0.0073840247 -0.0035093833 -16.721434 0 Loop time of 0.954592 on 1 procs for 467 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 = -16.7211570821 -16.7214342902 -16.7214342902 Force two-norm initial, final = 0.101168 4.92573e-06 Force max component initial, final = 0.0782359 4.34259e-06 Final line search alpha, max atom move = 1 4.34259e-06 Iterations, force evaluations = 467 933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7652 | 0.7652 | 0.7652 | 0.0 | 80.16 Neigh | 0.024461 | 0.024461 | 0.024461 | 0.0 | 2.56 Comm | 0.051529 | 0.051529 | 0.051529 | 0.0 | 5.40 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.08 Other | | 0.1125 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63226 ave 63226 max 63226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63226 Ave neighs/atom = 545.052 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 : 6257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6257 -16.715566 -16.715566 52.090036 -46.392114 65.970289 136.69193 -16.715566 0 6300 -16.715832 -16.715832 -0.27006691 -0.4600762 -2.3296086 1.979484 -16.715832 0 6400 -16.715844 -16.715844 -0.39383358 -0.68830117 -0.96572824 0.47252866 -16.715844 0 6500 -16.715844 -16.715844 0.22798716 0.10063521 0.1800548 0.40327145 -16.715844 0 6600 -16.715844 -16.715844 0.10804949 0.49900068 -0.077922032 -0.096930185 -16.715844 0 6700 -16.715844 -16.715844 0.0018530425 0.0056720122 4.3527632e-05 -0.00015641237 -16.715844 0 6800 -16.715844 -16.715844 0.00013104129 8.4012722e-05 0.00029568072 1.3430431e-05 -16.715844 0 6900 -16.715844 -16.715844 1.3411742e-05 7.6175032e-06 8.007312e-06 2.461041e-05 -16.715844 0 6914 -16.715844 -16.715844 2.8940511e-06 3.1968757e-06 5.4876511e-06 -2.3735173e-09 -16.715844 0 Loop time of 1.29423 on 1 procs for 657 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 = -16.7155657478 -16.7158442835 -16.7158442835 Force two-norm initial, final = 0.0979133 5.03373e-09 Force max component initial, final = 0.0804007 3.22823e-09 Final line search alpha, max atom move = 1 3.22823e-09 Iterations, force evaluations = 657 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1014 | 1.1014 | 1.1014 | 0.0 | 85.10 Neigh | 0.015506 | 0.015506 | 0.015506 | 0.0 | 1.20 Comm | 0.045598 | 0.045598 | 0.045598 | 0.0 | 3.52 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.02 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.07 Other | | 0.1305 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 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 : 6914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6914 -16.710742 -16.710742 46.384659 -35.176848 55.728823 118.602 -16.710742 0 7000 -16.710953 -16.710953 -0.52584476 -0.80345951 -0.19554466 -0.57853011 -16.710953 0 7100 -16.710955 -16.710955 -0.32269533 -0.42123818 0.00070565325 -0.54755347 -16.710955 0 7200 -16.710955 -16.710955 -0.20122006 -0.5121583 -0.16209253 0.070590646 -16.710955 0 7300 -16.710955 -16.710955 -0.11845449 -0.070277022 -0.12717765 -0.1579088 -16.710955 0 7400 -16.710955 -16.710955 -8.8385093e-05 0.00017854659 -0.00030211102 -0.00014159085 -16.710955 0 7500 -16.710955 -16.710955 -1.0960448e-06 -1.0762891e-06 -1.267533e-06 -9.4431237e-07 -16.710955 0 7571 -16.710955 -16.710955 -4.8597707e-09 1.3870864e-07 -1.098444e-07 -4.3443554e-08 -16.710955 0 Loop time of 1.94796 on 1 procs for 657 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 = -16.7107419113 -16.7109551051 -16.7109551051 Force two-norm initial, final = 0.0838903 1.09086e-10 Force max component initial, final = 0.0697762 8.16301e-11 Final line search alpha, max atom move = 1 8.16301e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5543 | 1.5543 | 1.5543 | 0.0 | 79.79 Neigh | 0.0059731 | 0.0059731 | 0.0059731 | 0.0 | 0.31 Comm | 0.064061 | 0.064061 | 0.064061 | 0.0 | 3.29 Output | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.02 Modify | 0.00098634 | 0.00098634 | 0.00098634 | 0.0 | 0.05 Other | | 0.3223 | | | 16.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63218 ave 63218 max 63218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63218 Ave neighs/atom = 544.983 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 : 7571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7571 -16.707061 -16.707061 33.925429 -25.093688 37.386864 89.483111 -16.707061 0 7600 -16.707177 -16.707177 -1.6201642 -1.8439723 -1.462758 -1.5537623 -16.707177 0 7700 -16.707185 -16.707185 -0.0043872128 -0.074779773 -0.070604916 0.13222305 -16.707185 0 7800 -16.707185 -16.707185 -0.0083529164 -0.025783511 -0.00010296184 0.00082772389 -16.707185 0 7900 -16.707185 -16.707185 -8.9177024e-05 -0.00054420775 0.00037406038 -9.7383709e-05 -16.707185 0 7903 -16.707185 -16.707185 -7.3740405e-05 -8.1327089e-06 3.710142e-05 -0.00025018993 -16.707185 0 Loop time of 0.562558 on 1 procs for 332 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 = -16.707060571 -16.7071852676 -16.7071852676 Force two-norm initial, final = 0.0621546 1.62251e-07 Force max component initial, final = 0.0526558 1.47219e-07 Final line search alpha, max atom move = 1 1.47219e-07 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46504 | 0.46504 | 0.46504 | 0.0 | 82.67 Neigh | 0.0061119 | 0.0061119 | 0.0061119 | 0.0 | 1.09 Comm | 0.033467 | 0.033467 | 0.033467 | 0.0 | 5.95 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.03 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.08 Other | | 0.05731 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63266 ave 63266 max 63266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63266 Ave neighs/atom = 545.397 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 : 7903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7903 -16.704719 -16.704719 22.154725 -14.518476 23.176954 57.805697 -16.704719 0 8000 -16.704771 -16.704771 0.23394726 0.15437804 0.29967174 0.24779201 -16.704771 0 8100 -16.704771 -16.704771 0.0050858461 0.010077933 0.0052525443 -7.2938551e-05 -16.704771 0 8179 -16.704771 -16.704771 3.0811477e-06 0.0001809942 0.00022053886 -0.00039228961 -16.704771 0 Loop time of 0.611934 on 1 procs for 276 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 = -16.7047188566 -16.704770848 -16.704770848 Force two-norm initial, final = 0.0396897 3.06154e-07 Force max component initial, final = 0.0340207 2.30873e-07 Final line search alpha, max atom move = 1 2.30873e-07 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50955 | 0.50955 | 0.50955 | 0.0 | 83.27 Neigh | 0.022835 | 0.022835 | 0.022835 | 0.0 | 3.73 Comm | 0.018739 | 0.018739 | 0.018739 | 0.0 | 3.06 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.08 Other | | 0.06021 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63218 ave 63218 max 63218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63218 Ave neighs/atom = 544.983 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 : 8179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8179 -16.703808 -16.703808 7.7015473 -7.6238733 8.5214963 22.207019 -16.703808 0 8200 -16.703815 -16.703815 -1.6586761 0.040977744 -1.6526142 -3.3643919 -16.703815 0 8300 -16.703816 -16.703816 0.026845982 0.030422176 0.017735062 0.032380707 -16.703816 0 8400 -16.703816 -16.703816 2.6492252e-05 9.5792899e-05 -7.2286889e-05 5.5970746e-05 -16.703816 0 8500 -16.703816 -16.703816 7.5679199e-06 2.9058541e-06 1.2184521e-05 7.6133844e-06 -16.703816 0 8600 -16.703816 -16.703816 -4.8192637e-09 -3.9894122e-09 -3.7554773e-09 -6.7129015e-09 -16.703816 0 8700 -16.703816 -16.703816 7.8985787e-10 1.3224659e-09 1.7258322e-10 8.7452449e-10 -16.703816 0 8707 -16.703816 -16.703816 -1.8023982e-10 -1.1826437e-10 -3.1271327e-10 -1.0974182e-10 -16.703816 0 Loop time of 1.28684 on 1 procs for 528 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 = -16.7038076099 -16.7038157227 -16.7038157227 Force two-norm initial, final = 0.0155247 2.99453e-13 Force max component initial, final = 0.013071 1.84067e-13 Final line search alpha, max atom move = 1 1.84067e-13 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0937 | 1.0937 | 1.0937 | 0.0 | 84.99 Neigh | 0.0025842 | 0.0025842 | 0.0025842 | 0.0 | 0.20 Comm | 0.046255 | 0.046255 | 0.046255 | 0.0 | 3.59 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.02 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.06 Other | | 0.1432 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63234 ave 63234 max 63234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63234 Ave neighs/atom = 545.121 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 : 8707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8707 -16.704355 -16.704355 -4.5352188 3.0561775 -4.6249229 -12.036911 -16.704355 0 8800 -16.704357 -16.704357 0.14491021 0.20597163 0.079484872 0.14927413 -16.704357 0 8900 -16.704357 -16.704357 0.048123036 0.013019791 0.069283782 0.062065534 -16.704357 0 9000 -16.704357 -16.704357 0.0045807248 -0.010228189 0.014059241 0.0099111225 -16.704357 0 9069 -16.704357 -16.704357 7.6898313e-06 -6.6091219e-05 -5.9960289e-05 0.000149121 -16.704357 0 Loop time of 0.837723 on 1 procs for 362 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 = -16.7043545225 -16.7043567845 -16.7043567845 Force two-norm initial, final = 0.00821281 4.35892e-07 Force max component initial, final = 0.00708514 8.77755e-08 Final line search alpha, max atom move = 0.5 4.38878e-08 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70673 | 0.70673 | 0.70673 | 0.0 | 84.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024503 | 0.024503 | 0.024503 | 0.0 | 2.93 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.07 Other | | 0.1058 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63218 ave 63218 max 63218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63218 Ave neighs/atom = 544.983 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 : 9069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9069 -16.706333 -16.706333 -17.174017 11.892167 -17.88573 -45.528486 -16.706333 0 9100 -16.706365 -16.706365 4.342524 6.7171255 1.0849434 5.2255031 -16.706365 0 9200 -16.706367 -16.706367 -0.42735536 -0.77370261 -0.083012364 -0.42535112 -16.706367 0 9300 -16.706367 -16.706367 -0.021682178 -0.2402194 -0.052145236 0.2273181 -16.706367 0 9400 -16.706367 -16.706367 -0.057046518 -0.057773207 -0.047782742 -0.065583604 -16.706367 0 9500 -16.706367 -16.706367 9.0600855e-05 0.00030397078 0.00036439117 -0.00039655938 -16.706367 0 9600 -16.706367 -16.706367 3.1478679e-05 -0.0002124298 -0.00011134965 0.00041821549 -16.706367 0 9700 -16.706367 -16.706367 -1.8289108e-07 5.7984341e-07 -2.8838877e-07 -8.4012788e-07 -16.706367 0 9798 -16.706367 -16.706367 2.2129845e-09 -8.1661277e-11 3.0215217e-09 3.6990931e-09 -16.706367 0 Loop time of 1.707 on 1 procs for 729 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 = -16.7063334665 -16.7063673571 -16.7063673571 Force two-norm initial, final = 0.031233 6.15232e-12 Force max component initial, final = 0.0267983 2.17733e-12 Final line search alpha, max atom move = 1 2.17733e-12 Iterations, force evaluations = 729 1457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4346 | 1.4346 | 1.4346 | 0.0 | 84.04 Neigh | 0.006777 | 0.006777 | 0.006777 | 0.0 | 0.40 Comm | 0.098645 | 0.098645 | 0.098645 | 0.0 | 5.78 Output | 0.0072751 | 0.0072751 | 0.0072751 | 0.0 | 0.43 Modify | 0.0011311 | 0.0011311 | 0.0011311 | 0.0 | 0.07 Other | | 0.1586 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 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 : 9798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9798 -16.709692 -16.709692 -27.900373 23.102205 -30.920653 -75.882671 -16.709692 0 9800 -16.7097 -16.7097 -15.22589 -29.034593 -16.109518 -0.53356008 -16.7097 0 9900 -16.709788 -16.709788 0.25171089 -0.047676023 1.0867255 -0.28391679 -16.709788 0 10000 -16.709788 -16.709788 0.014711303 0.00096833345 0.039403635 0.0037619404 -16.709788 0 10100 -16.709788 -16.709788 0.048539607 0.075991487 0.043516585 0.026110748 -16.709788 0 10163 -16.709788 -16.709788 -0.0011193217 -0.0062128526 -0.0089939004 0.011848788 -16.709788 0 Loop time of 0.64548 on 1 procs for 365 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.709692333 -16.7097879036 -16.7097879036 Force two-norm initial, final = 0.0527738 9.55986e-06 Force max component initial, final = 0.0446609 6.97383e-06 Final line search alpha, max atom move = 1 6.97383e-06 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53675 | 0.53675 | 0.53675 | 0.0 | 83.16 Neigh | 0.0048988 | 0.0048988 | 0.0048988 | 0.0 | 0.76 Comm | 0.026672 | 0.026672 | 0.026672 | 0.0 | 4.13 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.04 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.08 Other | | 0.07642 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 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 : 10163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10163 -16.714245 -16.714245 -38.512073 29.925986 -43.704963 -101.75724 -16.714245 0 10200 -16.71441 -16.71441 -3.2266313 -1.8041216 8.5173006 -16.393073 -16.71441 0 10300 -16.714419 -16.714419 0.063433805 0.57120051 0.60277149 -0.98367058 -16.714419 0 10400 -16.71442 -16.71442 0.022974108 -0.35090185 0.18575918 0.234065 -16.71442 0 10500 -16.71442 -16.71442 0.019140905 0.089192954 0.25347149 -0.28524173 -16.71442 0 10600 -16.71442 -16.71442 -0.011939091 0.011193718 -0.015286522 -0.031724468 -16.71442 0 10700 -16.71442 -16.71442 -0.0063272947 -0.011819646 -0.00099558982 -0.0061666485 -16.71442 0 10800 -16.71442 -16.71442 -0.00029757379 -0.00058430027 -0.00026358939 -4.4831706e-05 -16.71442 0 10900 -16.71442 -16.71442 -0.00010002452 -0.00010375692 -9.8083424e-05 -9.8233214e-05 -16.71442 0 11000 -16.71442 -16.71442 6.8383031e-09 3.3246905e-09 -8.474741e-09 2.566496e-08 -16.71442 0 11017 -16.71442 -16.71442 -2.0963508e-10 4.5345296e-10 2.5072891e-10 -1.3330871e-09 -16.71442 0 Loop time of 1.91323 on 1 procs for 854 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 = -16.7142448916 -16.7144198154 -16.7144198154 Force two-norm initial, final = 0.071087 1.32379e-12 Force max component initial, final = 0.0598813 7.84513e-13 Final line search alpha, max atom move = 1 7.84513e-13 Iterations, force evaluations = 854 1705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6159 | 1.6159 | 1.6159 | 0.0 | 84.46 Neigh | 0.01778 | 0.01778 | 0.01778 | 0.0 | 0.93 Comm | 0.06397 | 0.06397 | 0.06397 | 0.0 | 3.34 Output | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.02 Modify | 0.0013666 | 0.0013666 | 0.0013666 | 0.0 | 0.07 Other | | 0.2139 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11017 -16.719661 -16.719661 -45.043092 39.793592 -55.974187 -118.94868 -16.719661 0 11100 -16.719902 -16.719902 0.68984457 0.28477841 0.71633632 1.068419 -16.719902 0 11200 -16.719905 -16.719905 0.11950725 0.18352964 -0.17885726 0.35384938 -16.719905 0 11300 -16.719905 -16.719905 0.0073497839 0.010538593 0.010512988 0.00099777102 -16.719905 0 11376 -16.719905 -16.719905 -5.0338383e-07 -1.5319624e-05 2.0829633e-05 -7.0201602e-06 -16.719905 0 Loop time of 0.928148 on 1 procs for 359 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 = -16.7196606152 -16.7199048487 -16.7199048487 Force two-norm initial, final = 0.0849519 1.99787e-07 Force max component initial, final = 0.069985 4.34536e-08 Final line search alpha, max atom move = 0.5 2.17268e-08 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7742 | 0.7742 | 0.7742 | 0.0 | 83.41 Neigh | 0.014475 | 0.014475 | 0.014475 | 0.0 | 1.56 Comm | 0.040799 | 0.040799 | 0.040799 | 0.0 | 4.40 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.07 Other | | 0.09783 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 11376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11376 -16.725366 -16.725366 -48.383853 49.458258 -67.290596 -127.31922 -16.725366 0 11400 -16.725608 -16.725608 10.02597 6.2126698 21.329194 2.5360449 -16.725608 0 11500 -16.725637 -16.725637 -0.039647497 -0.0015606678 -0.072934838 -0.044446986 -16.725637 0 11600 -16.725637 -16.725637 0.018312586 0.26043559 0.17975075 -0.38524859 -16.725637 0 11700 -16.725637 -16.725637 -0.043936379 -0.050718119 -0.22670591 0.14561489 -16.725637 0 11800 -16.725637 -16.725637 -0.0075444893 -0.0083419563 -0.0044112682 -0.0098802434 -16.725637 0 11873 -16.725637 -16.725637 5.5773431e-05 -0.00096756201 0.00043694652 0.00069793578 -16.725637 0 Loop time of 1.33292 on 1 procs for 497 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7253664598 -16.7256374982 -16.7256374982 Force two-norm initial, final = 0.093634 7.63591e-07 Force max component initial, final = 0.0748938 5.68926e-07 Final line search alpha, max atom move = 1 5.68926e-07 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0788 | 1.0788 | 1.0788 | 0.0 | 80.94 Neigh | 0.021353 | 0.021353 | 0.021353 | 0.0 | 1.60 Comm | 0.043504 | 0.043504 | 0.043504 | 0.0 | 3.26 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.02 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.06 Other | | 0.1881 | | | 14.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 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 : 11873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11873 -16.730406 -16.730406 -40.730172 60.73817 -76.469202 -106.45948 -16.730406 0 11900 -16.730596 -16.730596 -2.2134461 -7.2168157 4.4199882 -3.8435108 -16.730596 0 12000 -16.73061 -16.73061 -0.49716183 -0.313535 -1.2248837 0.046933234 -16.73061 0 12100 -16.730611 -16.730611 -0.29842528 -0.082932489 -0.14921834 -0.663125 -16.730611 0 12200 -16.730611 -16.730611 0.2073842 0.17253911 0.21808584 0.23152765 -16.730611 0 12300 -16.730611 -16.730611 0.000709619 -0.00082183304 0.0015431215 0.0014075685 -16.730611 0 12400 -16.730611 -16.730611 2.586649e-05 2.2563951e-05 2.83816e-05 2.665392e-05 -16.730611 0 12500 -16.730611 -16.730611 9.5262557e-08 1.3642022e-07 -7.4821988e-07 8.9758733e-07 -16.730611 0 12600 -16.730611 -16.730611 -3.0787936e-09 2.3669087e-09 -1.4186617e-08 2.5833278e-09 -16.730611 0 12682 -16.730611 -16.730611 3.4126145e-10 7.5759384e-10 1.401751e-10 1.2601539e-10 -16.730611 0 Loop time of 1.95271 on 1 procs for 809 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 = -16.7304055652 -16.7306107097 -16.7306107097 Force two-norm initial, final = 0.0882207 5.41877e-13 Force max component initial, final = 0.0626092 4.45356e-13 Final line search alpha, max atom move = 1 4.45356e-13 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6387 | 1.6387 | 1.6387 | 0.0 | 83.92 Neigh | 0.022083 | 0.022083 | 0.022083 | 0.0 | 1.13 Comm | 0.07456 | 0.07456 | 0.07456 | 0.0 | 3.82 Output | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.02 Modify | 0.01347 | 0.01347 | 0.01347 | 0.0 | 0.69 Other | | 0.2035 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12682 -16.733366 -16.733366 -23.073726 73.015135 -81.124452 -61.111861 -16.733366 0 12700 -16.733436 -16.733436 -1.8959114 0.11906983 -3.8347639 -1.97204 -16.733436 0 12800 -16.733442 -16.733442 -1.171393 -0.80847703 -1.9218787 -0.78382344 -16.733442 0 12900 -16.733442 -16.733442 -0.11462677 -0.33252966 -0.10194891 0.090598254 -16.733442 0 13000 -16.733442 -16.733442 -0.112546 0.050169372 0.027689549 -0.41549691 -16.733442 0 13100 -16.733442 -16.733442 -0.0013358395 0.0051414071 0.0017384698 -0.010887395 -16.733442 0 13200 -16.733442 -16.733442 -4.3714728e-05 0.00016531323 1.3907787e-05 -0.0003103652 -16.733442 0 13300 -16.733442 -16.733442 -1.9746102e-06 2.300991e-07 -3.5953049e-06 -2.5586247e-06 -16.733442 0 13400 -16.733442 -16.733442 2.8202066e-08 5.5978597e-08 4.6326272e-08 -1.7698673e-08 -16.733442 0 13500 -16.733442 -16.733442 3.5947523e-08 3.8560677e-08 4.3423063e-08 2.5858827e-08 -16.733442 0 13599 -16.733442 -16.733442 -1.5576182e-09 4.5297236e-09 3.0406421e-09 -1.224322e-08 -16.733442 0 Loop time of 2.07516 on 1 procs for 917 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 = -16.7333662249 -16.7334423471 -16.7334423471 Force two-norm initial, final = 0.0748208 8.80931e-12 Force max component initial, final = 0.0477007 7.19919e-12 Final line search alpha, max atom move = 1 7.19919e-12 Iterations, force evaluations = 917 1833 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7553 | 1.7553 | 1.7553 | 0.0 | 84.59 Neigh | 0.01867 | 0.01867 | 0.01867 | 0.0 | 0.90 Comm | 0.07029 | 0.07029 | 0.07029 | 0.0 | 3.39 Output | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.02 Modify | 0.0014687 | 0.0014687 | 0.0014687 | 0.0 | 0.07 Other | | 0.229 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13599 -16.732633 -16.732633 6.7277839 81.92732 -79.736532 17.992564 -16.732633 0 13600 -16.732647 -16.732647 -8.3579473 -2.3929923 -11.957645 -10.723205 -16.732647 0 13700 -16.732652 -16.732652 -0.028021721 -0.02626431 -0.024892487 -0.032908367 -16.732652 0 13800 -16.732652 -16.732652 -7.6646644e-05 -8.1619076e-05 -8.29915e-05 -6.5329357e-05 -16.732652 0 13900 -16.732652 -16.732652 -1.1763626e-06 -1.327815e-06 -7.7633619e-07 -1.4249366e-06 -16.732652 0 13948 -16.732652 -16.732652 -8.7876405e-08 -1.3119027e-07 -7.5910862e-08 -5.6528083e-08 -16.732652 0 Loop time of 0.965533 on 1 procs for 349 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 = -16.7326334957 -16.732651765 -16.732651765 Force two-norm initial, final = 0.0681631 1.14297e-10 Force max component initial, final = 0.0481678 7.71127e-11 Final line search alpha, max atom move = 1 7.71127e-11 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79433 | 0.79433 | 0.79433 | 0.0 | 82.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063538 | 0.063538 | 0.063538 | 0.0 | 6.58 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.06 Other | | 0.107 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 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 : 13948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13948 -16.727051 -16.727051 46.417186 84.954756 -70.992736 125.28954 -16.727051 0 14000 -16.727304 -16.727304 -1.8209667 -5.7783502 -11.246667 11.562117 -16.727304 0 14100 -16.727309 -16.727309 -0.92169606 -0.77627779 -1.2920658 -0.69674459 -16.727309 0 14200 -16.727309 -16.727309 -0.053980982 -0.13763648 0.1267652 -0.15107167 -16.727309 0 14300 -16.727309 -16.727309 -0.0054952784 -0.002044777 -0.055665584 0.041224526 -16.727309 0 14400 -16.727309 -16.727309 -0.00044379152 -0.00094105784 1.4772739e-05 -0.00040508947 -16.727309 0 14500 -16.727309 -16.727309 -1.3442116e-05 1.1440738e-05 -3.7135758e-05 -1.4631327e-05 -16.727309 0 14512 -16.727309 -16.727309 -1.4494054e-05 3.7480689e-06 -3.0968024e-05 -1.6262206e-05 -16.727309 0 Loop time of 1.21564 on 1 procs for 564 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 = -16.7270507366 -16.727308902 -16.727308902 Force two-norm initial, final = 0.102273 2.78563e-08 Force max component initial, final = 0.073664 1.82159e-08 Final line search alpha, max atom move = 1 1.82159e-08 Iterations, force evaluations = 564 1127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95701 | 0.95701 | 0.95701 | 0.0 | 78.72 Neigh | 0.029647 | 0.029647 | 0.029647 | 0.0 | 2.44 Comm | 0.057914 | 0.057914 | 0.057914 | 0.0 | 4.76 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.07 Other | | 0.17 | | | 13.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63274 ave 63274 max 63274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63274 Ave neighs/atom = 545.466 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 : 14512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14512 -16.716776 -16.716776 87.79555 79.818562 -56.113999 239.68209 -16.716776 0 14600 -16.71763 -16.71763 0.86918723 1.2155094 -1.5423704 2.9344227 -16.71763 0 14700 -16.717631 -16.717631 -0.67637372 -0.95611943 -1.2097349 0.13673314 -16.717631 0 14800 -16.717632 -16.717632 -0.022104982 -0.1176931 0.013717797 0.037660361 -16.717632 0 14900 -16.717633 -16.717633 0.0065969084 0.00014565013 0.0013137648 0.01833131 -16.717633 0 15000 -16.717633 -16.717633 0.00029236451 -0.0015126173 -0.0004377707 0.0028274816 -16.717633 0 15006 -16.717633 -16.717633 -0.00016665991 -0.00026426329 0.00022044508 -0.00045616151 -16.717633 0 Loop time of 1.23512 on 1 procs for 494 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.716775956 -16.7176325622 -16.7176325622 Force two-norm initial, final = 0.161353 4.39454e-07 Force max component initial, final = 0.140948 2.68222e-07 Final line search alpha, max atom move = 1 2.68222e-07 Iterations, force evaluations = 494 987 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0193 | 1.0193 | 1.0193 | 0.0 | 82.53 Neigh | 0.030858 | 0.030858 | 0.030858 | 0.0 | 2.50 Comm | 0.056062 | 0.056062 | 0.056062 | 0.0 | 4.54 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.02 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.06 Other | | 0.1279 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 Neighbor list builds = 25 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15006 -16.703343 -16.703343 120.86349 64.84131 -39.901789 337.65095 -16.703343 0 15100 -16.704897 -16.704897 5.4274833 15.117264 -0.7506053 1.9157915 -16.704897 0 15200 -16.7049 -16.7049 -0.098954058 -0.053792679 0.68141326 -0.92448276 -16.7049 0 15300 -16.704901 -16.704901 -0.10893434 0.041237152 0.069869595 -0.43790977 -16.704901 0 15400 -16.704901 -16.704901 -8.6139918e-05 6.9616897e-05 -0.00037484816 4.6811504e-05 -16.704901 0 15422 -16.704901 -16.704901 -8.8642229e-05 -0.00010888248 2.6403266e-06 -0.00015968454 -16.704901 0 Loop time of 1.60657 on 1 procs for 416 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 = -16.703343151 -16.7049006672 -16.7049006672 Force two-norm initial, final = 0.21656 6.85246e-07 Force max component initial, final = 0.198633 1.14643e-07 Final line search alpha, max atom move = 0.5 5.73215e-08 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3026 | 1.3026 | 1.3026 | 0.0 | 81.08 Neigh | 0.068311 | 0.068311 | 0.068311 | 0.0 | 4.25 Comm | 0.056893 | 0.056893 | 0.056893 | 0.0 | 3.54 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.05 Other | | 0.1778 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63066 ave 63066 max 63066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63066 Ave neighs/atom = 543.672 Neighbor list builds = 29 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15422 -16.688738 -16.688738 135.78727 44.823041 -26.111726 388.6505 -16.688738 0 15500 -16.690709 -16.690709 -1.1005303 -4.926076 10.424519 -8.8000338 -16.690709 0 15600 -16.690737 -16.690737 1.3973224 1.106484 1.647781 1.4377023 -16.690737 0 15700 -16.690737 -16.690737 0.11890057 0.041232613 0.62497073 -0.30950163 -16.690737 0 15800 -16.690738 -16.690738 0.79727172 0.79199918 1.2605053 0.3393107 -16.690738 0 15900 -16.690738 -16.690738 -0.011566032 -0.0069194196 -0.016684662 -0.011094014 -16.690738 0 16000 -16.690738 -16.690738 0.0060242874 0.0083046965 0.003989851 0.0057783146 -16.690738 0 16057 -16.690738 -16.690738 0.0025181343 0.004866274 0.0079665761 -0.0052784472 -16.690738 0 Loop time of 1.86093 on 1 procs for 635 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.688737809 -16.6907376469 -16.6907376469 Force two-norm initial, final = 0.2458 6.41734e-06 Force max component initial, final = 0.228752 4.69187e-06 Final line search alpha, max atom move = 1 4.69187e-06 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5232 | 1.5232 | 1.5232 | 0.0 | 81.85 Neigh | 0.060795 | 0.060795 | 0.060795 | 0.0 | 3.27 Comm | 0.070557 | 0.070557 | 0.070557 | 0.0 | 3.79 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.02 Modify | 0.0011129 | 0.0011129 | 0.0011129 | 0.0 | 0.06 Other | | 0.2049 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63066 ave 63066 max 63066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63066 Ave neighs/atom = 543.672 Neighbor list builds = 19 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16057 -16.674411 -16.674411 140.11728 27.724926 -15.288145 407.91505 -16.674411 0 16100 -16.676438 -16.676438 -25.044939 5.7340934 -15.751564 -65.117348 -16.676438 0 16200 -16.676525 -16.676525 -1.8058243 -1.8233958 0.40728962 -4.0013667 -16.676525 0 16300 -16.676526 -16.676526 -0.46429716 -0.92365386 -0.5274073 0.058169668 -16.676526 0 16400 -16.676526 -16.676526 0.12700618 0.068464565 0.095785554 0.21676844 -16.676526 0 16500 -16.676526 -16.676526 -0.0007224209 0.038828997 -0.016170042 -0.024826219 -16.676526 0 16600 -16.676526 -16.676526 -0.0001640083 -0.00016860924 -0.00022464941 -9.8766251e-05 -16.676526 0 16700 -16.676526 -16.676526 2.2193998e-05 2.8105437e-05 3.0896178e-05 7.5803773e-06 -16.676526 0 16800 -16.676526 -16.676526 4.9722159e-06 -1.8977076e-06 -6.8671021e-06 2.3681457e-05 -16.676526 0 16900 -16.676526 -16.676526 2.671734e-08 3.0568202e-08 5.8167858e-08 -8.5840392e-09 -16.676526 0 16959 -16.676526 -16.676526 2.3902481e-09 -1.4186952e-10 1.6294209e-09 5.6831931e-09 -16.676526 0 Loop time of 3.25876 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 = energy tolerance Energy initial, next-to-last, final = -16.6744109211 -16.6765259226 -16.6765259226 Force two-norm initial, final = 0.25615 3.78891e-12 Force max component initial, final = 0.240236 3.34676e-12 Final line search alpha, max atom move = 1 3.34676e-12 Iterations, force evaluations = 902 1803 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7142 | 2.7142 | 2.7142 | 0.0 | 83.29 Neigh | 0.090252 | 0.090252 | 0.090252 | 0.0 | 2.77 Comm | 0.1058 | 0.1058 | 0.1058 | 0.0 | 3.25 Output | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.01 Modify | 0.0015304 | 0.0015304 | 0.0015304 | 0.0 | 0.05 Other | | 0.3465 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63026 ave 63026 max 63026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63026 Ave neighs/atom = 543.328 Neighbor list builds = 39 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16959 -16.661174 -16.661174 131.01889 8.0044879 -8.607213 393.65941 -16.661174 0 17000 -16.663055 -16.663055 -1.6475355 18.060126 -19.605471 -3.3972614 -16.663055 0 17100 -16.663123 -16.663123 0.098492848 0.19975782 -0.14653052 0.24225125 -16.663123 0 17200 -16.663124 -16.663124 0.0051162242 0.084665591 -0.057446507 -0.011870411 -16.663124 0 17300 -16.663124 -16.663124 0.00096804968 0.0029623798 -0.016741613 0.016683382 -16.663124 0 17400 -16.663124 -16.663124 -6.7575159e-05 0.00079541133 0.001120687 -0.0021188238 -16.663124 0 17500 -16.663124 -16.663124 1.1010024e-05 -4.499756e-05 -3.4465656e-05 0.00011249329 -16.663124 0 17600 -16.663124 -16.663124 -1.1887584e-07 1.3331386e-07 2.8296051e-07 -7.729019e-07 -16.663124 0 17632 -16.663124 -16.663124 1.2813873e-07 1.4166436e-07 1.5909809e-07 8.3653754e-08 -16.663124 0 Loop time of 2.46163 on 1 procs for 673 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 = -16.6611743222 -16.663124089 -16.663124089 Force two-norm initial, final = 0.246476 1.41201e-10 Force max component initial, final = 0.231989 9.38123e-11 Final line search alpha, max atom move = 1 9.38123e-11 Iterations, force evaluations = 673 1345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9964 | 1.9964 | 1.9964 | 0.0 | 81.10 Neigh | 0.058047 | 0.058047 | 0.058047 | 0.0 | 2.36 Comm | 0.11083 | 0.11083 | 0.11083 | 0.0 | 4.50 Output | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.01 Modify | 0.0012028 | 0.0012028 | 0.0012028 | 0.0 | 0.05 Other | | 0.2948 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 21 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 : 17632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17632 -16.649339 -16.649339 120.08514 -1.4544382 -4.2678098 365.97768 -16.649339 0 17700 -16.650985 -16.650985 15.724895 11.798045 -15.634191 51.01083 -16.650985 0 17800 -16.651004 -16.651004 -1.2047868 -1.4906901 0.01543935 -2.1391097 -16.651004 0 17900 -16.651006 -16.651006 -0.45104937 -1.2938188 -0.24479171 0.18546236 -16.651006 0 18000 -16.651006 -16.651006 0.095370226 0.24315417 0.085648097 -0.042691591 -16.651006 0 18100 -16.651006 -16.651006 -0.0004409924 0.0012472797 0.0018901335 -0.0044603904 -16.651006 0 18200 -16.651006 -16.651006 -1.9697504e-05 0.0092351418 -0.0038124227 -0.0054818116 -16.651006 0 18300 -16.651006 -16.651006 5.9552995e-05 0.00031693694 -0.00032342224 0.00018514429 -16.651006 0 18349 -16.651006 -16.651006 -8.4263425e-07 -4.3359934e-05 3.7709444e-05 3.1225867e-06 -16.651006 0 Loop time of 1.93086 on 1 procs for 717 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6493394907 -16.6510064028 -16.6510064028 Force two-norm initial, final = 0.228722 2.2681e-07 Force max component initial, final = 0.215812 5.9926e-08 Final line search alpha, max atom move = 0.5 2.9963e-08 Iterations, force evaluations = 717 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5506 | 1.5506 | 1.5506 | 0.0 | 80.31 Neigh | 0.046534 | 0.046534 | 0.046534 | 0.0 | 2.41 Comm | 0.083095 | 0.083095 | 0.083095 | 0.0 | 4.30 Output | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.02 Modify | 0.0014241 | 0.0014241 | 0.0014241 | 0.0 | 0.07 Other | | 0.2487 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 17 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18349 -16.639039 -16.639039 106.86475 -7.9166843 -1.7395517 330.25049 -16.639039 0 18400 -16.640339 -16.640339 9.9485469 8.6790114 14.929667 6.2369625 -16.640339 0 18500 -16.640378 -16.640378 -0.77542134 -0.1216473 -2.0618124 -0.14280436 -16.640378 0 18600 -16.640379 -16.640379 -0.5264289 -0.44344423 -0.76038535 -0.37545711 -16.640379 0 18700 -16.640379 -16.640379 0.084318315 0.024748559 0.1865299 0.041676484 -16.640379 0 18778 -16.640379 -16.640379 -0.00020140655 2.0265212e-05 -0.00015317673 -0.00047130814 -16.640379 0 Loop time of 1.02015 on 1 procs for 429 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6390387927 -16.6403786918 -16.6403786918 Force two-norm initial, final = 0.206042 1.35285e-06 Force max component initial, final = 0.194862 2.78088e-07 Final line search alpha, max atom move = 0.5 1.39044e-07 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83411 | 0.83411 | 0.83411 | 0.0 | 81.76 Neigh | 0.029592 | 0.029592 | 0.029592 | 0.0 | 2.90 Comm | 0.040937 | 0.040937 | 0.040937 | 0.0 | 4.01 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.03 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.07 Other | | 0.1145 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 19 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18778 -16.630258 -16.630258 91.542791 -11.220101 -0.33130124 286.17978 -16.630258 0 18800 -16.631155 -16.631155 7.2043638 13.095579 9.4100022 -0.89248984 -16.631155 0 18900 -16.631276 -16.631276 1.2373227 2.8257017 1.6074295 -0.7211633 -16.631276 0 19000 -16.631276 -16.631276 -0.018271609 -0.014114317 0.011667539 -0.05236805 -16.631276 0 19100 -16.631276 -16.631276 -2.6029445e-05 -0.00013276734 -0.00014962122 0.00020430022 -16.631276 0 19133 -16.631276 -16.631276 -1.2532681e-07 4.5099617e-07 -2.4562675e-07 -5.8134985e-07 -16.631276 0 Loop time of 0.91415 on 1 procs for 355 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6302584888 -16.631275757 -16.631275757 Force two-norm initial, final = 0.178525 1.82895e-08 Force max component initial, final = 0.168954 4.11019e-09 Final line search alpha, max atom move = 0.5 2.05509e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72265 | 0.72265 | 0.72265 | 0.0 | 79.05 Neigh | 0.031698 | 0.031698 | 0.031698 | 0.0 | 3.47 Comm | 0.034727 | 0.034727 | 0.034727 | 0.0 | 3.80 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.07 Other | | 0.1242 | | | 13.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 21 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 : 19133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19133 -16.622908 -16.622908 76.067322 -13.728338 0.39906631 241.53124 -16.622908 0 19200 -16.62363 -16.62363 -4.7510542 -4.905924 -5.2531576 -4.0940809 -16.62363 0 19300 -16.623641 -16.623641 1.1287194 0.74698549 1.6224729 1.0167 -16.623641 0 19400 -16.623642 -16.623642 -0.53342089 -0.99193518 0.16078974 -0.76911723 -16.623642 0 19500 -16.623642 -16.623642 0.023955738 0.00085348096 0.009836052 0.061177682 -16.623642 0 19600 -16.623642 -16.623642 -0.00017532656 0.00050354738 -0.0011568617 0.00012733465 -16.623642 0 19700 -16.623642 -16.623642 -1.3611391e-05 -3.5507237e-05 -8.1059085e-06 2.7789713e-06 -16.623642 0 19715 -16.623642 -16.623642 1.8499247e-05 5.6016425e-05 -8.3595855e-06 7.8409008e-06 -16.623642 0 Loop time of 1.24865 on 1 procs for 582 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6229076811 -16.6236420449 -16.6236420449 Force two-norm initial, final = 0.150717 4.17938e-08 Force max component initial, final = 0.142666 3.31032e-08 Final line search alpha, max atom move = 1 3.31032e-08 Iterations, force evaluations = 582 1163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0085 | 1.0085 | 1.0085 | 0.0 | 80.77 Neigh | 0.038689 | 0.038689 | 0.038689 | 0.0 | 3.10 Comm | 0.052918 | 0.052918 | 0.052918 | 0.0 | 4.24 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.02 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.07 Other | | 0.1475 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19715 -16.616902 -16.616902 61.031206 -15.314091 0.5106198 197.89709 -16.616902 0 19800 -16.617398 -16.617398 -2.8015158 2.0815984 -8.7637247 -1.7224213 -16.617398 0 19900 -16.617402 -16.617402 1.2666814 1.5932396 1.4680388 0.73876584 -16.617402 0 20000 -16.617403 -16.617403 -0.14715061 0.030308956 -0.30086513 -0.17089566 -16.617403 0 20100 -16.617403 -16.617403 0.0083609207 0.003998154 0.0067013909 0.014383217 -16.617403 0 20200 -16.617403 -16.617403 2.5270352e-05 -1.9898053e-05 0.00013227744 -3.6568327e-05 -16.617403 0 20283 -16.617403 -16.617403 -1.4178067e-07 -6.8627514e-08 -1.7015722e-07 -1.8655729e-07 -16.617403 0 Loop time of 1.1572 on 1 procs for 568 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 = -16.6169019141 -16.6174027102 -16.6174027102 Force two-norm initial, final = 0.123592 3.51787e-10 Force max component initial, final = 0.116943 1.10242e-10 Final line search alpha, max atom move = 1 1.10242e-10 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95742 | 0.95742 | 0.95742 | 0.0 | 82.74 Neigh | 0.012226 | 0.012226 | 0.012226 | 0.0 | 1.06 Comm | 0.038988 | 0.038988 | 0.038988 | 0.0 | 3.37 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.07 Other | | 0.1476 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20283 -16.612175 -16.612175 47.186324 -14.178773 -0.36347614 156.10122 -16.612175 0 20300 -16.612452 -16.612452 -23.704684 -43.10413 -42.070151 14.060228 -16.612452 0 20400 -16.612491 -16.612491 -0.20521198 0.27579891 -0.29972943 -0.59170542 -16.612491 0 20500 -16.612491 -16.612491 -0.071246876 -0.060707452 -0.00088544278 -0.15214773 -16.612491 0 20600 -16.612491 -16.612491 -0.070350251 -0.06576408 -0.083226053 -0.06206062 -16.612491 0 20700 -16.612491 -16.612491 -0.028181057 -0.032407113 -0.017041961 -0.035094099 -16.612491 0 20713 -16.612491 -16.612491 0.0079616665 0.013936605 0.001618071 0.0083303238 -16.612491 0 Loop time of 1.10953 on 1 procs for 430 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 = -16.6121752845 -16.612490881 -16.612490881 Force two-norm initial, final = 0.0975456 9.89654e-06 Force max component initial, final = 0.092278 8.24113e-06 Final line search alpha, max atom move = 1 8.24113e-06 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94738 | 0.94738 | 0.94738 | 0.0 | 85.39 Neigh | 0.028497 | 0.028497 | 0.028497 | 0.0 | 2.57 Comm | 0.029131 | 0.029131 | 0.029131 | 0.0 | 2.63 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.02 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.05 Other | | 0.1037 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 20713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20713 -16.608646 -16.608646 36.447664 -8.900251 1.3190062 116.92424 -16.608646 0 20800 -16.608824 -16.608824 -0.095264829 -0.47924571 0.73386826 -0.54041703 -16.608824 0 20900 -16.608825 -16.608825 0.098858891 0.16155446 0.05028124 0.084740975 -16.608825 0 21000 -16.608825 -16.608825 0.0014048015 0.0028419528 0.00085237041 0.00052008117 -16.608825 0 21100 -16.608825 -16.608825 -0.00015581322 -0.00041598361 -0.00045507388 0.00040361784 -16.608825 0 21200 -16.608825 -16.608825 -3.770049e-05 -3.6691151e-05 -1.71575e-05 -5.9252819e-05 -16.608825 0 21300 -16.608825 -16.608825 -4.5005386e-07 6.505569e-07 -2.137302e-06 1.3658354e-07 -16.608825 0 21400 -16.608825 -16.608825 -1.4789653e-08 1.1540767e-08 6.962282e-09 -6.2872007e-08 -16.608825 0 21500 -16.608825 -16.608825 -5.1577103e-09 -2.3385176e-09 -5.4400638e-09 -7.6945495e-09 -16.608825 0 21581 -16.608825 -16.608825 3.3920262e-10 7.741665e-11 1.8806409e-10 7.5212712e-10 -16.608825 0 Loop time of 1.70289 on 1 procs for 868 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 = -16.6086462859 -16.6088251945 -16.6088251945 Force two-norm initial, final = 0.0729364 8.22846e-13 Force max component initial, final = 0.0691387 4.44745e-13 Final line search alpha, max atom move = 1 4.44745e-13 Iterations, force evaluations = 868 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4388 | 1.4388 | 1.4388 | 0.0 | 84.49 Neigh | 0.0093238 | 0.0093238 | 0.0093238 | 0.0 | 0.55 Comm | 0.059908 | 0.059908 | 0.059908 | 0.0 | 3.52 Output | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.02 Modify | 0.0011919 | 0.0011919 | 0.0011919 | 0.0 | 0.07 Other | | 0.1933 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 21581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21581 -16.606278 -16.606278 22.87792 -7.946991 0.29506871 76.285682 -16.606278 0 21600 -16.606348 -16.606348 -2.1164787 -1.7252198 -2.7800912 -1.844125 -16.606348 0 21700 -16.606357 -16.606357 0.58823206 0.51111265 0.67821617 0.57536736 -16.606357 0 21800 -16.606357 -16.606357 -0.40345678 -0.39717937 -0.61680263 -0.19638832 -16.606357 0 21900 -16.606358 -16.606358 0.0068557041 0.032088934 0.12562657 -0.13714839 -16.606358 0 22000 -16.606358 -16.606358 -0.032434445 -0.08550966 -0.0027336116 -0.0090600645 -16.606358 0 22100 -16.606358 -16.606358 0.0013049712 0.0013548288 0.0016026838 0.00095740106 -16.606358 0 22117 -16.606358 -16.606358 -0.00033374869 -0.00011651398 -6.8960063e-05 -0.00081577204 -16.606358 0 Loop time of 1.50702 on 1 procs for 536 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6062775552 -16.6063575932 -16.6063575932 Force two-norm initial, final = 0.0477877 5.03098e-07 Force max component initial, final = 0.0451188 4.82486e-07 Final line search alpha, max atom move = 1 4.82486e-07 Iterations, force evaluations = 536 1071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2609 | 1.2609 | 1.2609 | 0.0 | 83.67 Neigh | 0.0052791 | 0.0052791 | 0.0052791 | 0.0 | 0.35 Comm | 0.070943 | 0.070943 | 0.070943 | 0.0 | 4.71 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.02 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.06 Other | | 0.1687 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62994 ave 62994 max 62994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62994 Ave neighs/atom = 543.052 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22117 -16.605027 -16.605027 12.627226 -3.6937593 0.30925406 41.266184 -16.605027 0 22200 -16.60505 -16.60505 -0.073066284 0.20302355 -0.35131054 -0.070911869 -16.60505 0 22300 -16.60505 -16.60505 0.0018130539 -0.036585684 0.038890537 0.0031343083 -16.60505 0 22400 -16.60505 -16.60505 0.016768406 0.037353292 0.013301655 -0.00034972923 -16.60505 0 22500 -16.60505 -16.60505 -0.00067112202 -0.00018091529 -0.00095863485 -0.00087381592 -16.60505 0 22600 -16.60505 -16.60505 -0.00032261068 -0.00047445878 7.7934375e-05 -0.00057130763 -16.60505 0 22686 -16.60505 -16.60505 2.2065245e-05 5.1016415e-05 7.6011638e-06 7.5781557e-06 -16.60505 0 Loop time of 1.53512 on 1 procs for 569 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 = -16.6050269763 -16.6050500119 -16.6050500119 Force two-norm initial, final = 0.0257554 4.56344e-08 Force max component initial, final = 0.0244103 3.01805e-08 Final line search alpha, max atom move = 1 3.01805e-08 Iterations, force evaluations = 569 1137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3224 | 1.3224 | 1.3224 | 0.0 | 86.14 Neigh | 0.0045211 | 0.0045211 | 0.0045211 | 0.0 | 0.29 Comm | 0.04025 | 0.04025 | 0.04025 | 0.0 | 2.62 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.02 Modify | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 0.05 Other | | 0.1669 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62978 ave 62978 max 62978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62978 Ave neighs/atom = 542.914 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 : 22686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22686 -16.604874 -16.604874 2.5867474 1.4856479 0.16502622 6.1095679 -16.604874 0 22700 -16.604874 -16.604874 0.078793445 -0.40666269 0.45864227 0.18440075 -16.604874 0 22800 -16.604874 -16.604874 0.0010109677 0.0024397264 -0.0039310341 0.0045242109 -16.604874 0 22875 -16.604874 -16.604874 -0.0036002513 -0.0074972791 -0.0014265211 -0.0018769537 -16.604874 0 Loop time of 0.638519 on 1 procs for 189 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 = -16.6048736012 -16.6048740694 -16.6048740694 Force two-norm initial, final = 0.00387411 4.68919e-06 Force max component initial, final = 0.0036143 4.43529e-06 Final line search alpha, max atom move = 1 4.43529e-06 Iterations, force evaluations = 189 378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49731 | 0.49731 | 0.49731 | 0.0 | 77.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070884 | 0.070884 | 0.070884 | 0.0 | 11.10 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.03 Modify | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.05 Other | | 0.06981 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 22875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22875 -16.605813 -16.605813 -10.80824 1.465491 -3.2405119 -30.649699 -16.605813 0 22900 -16.605825 -16.605825 0.041117689 -0.63589555 -0.16589173 0.92514035 -16.605825 0 23000 -16.605826 -16.605826 -0.4963999 -0.24182422 -0.5091634 -0.73821209 -16.605826 0 23100 -16.605826 -16.605826 -0.067347498 -0.20137075 0.029052899 -0.029724643 -16.605826 0 23200 -16.605826 -16.605826 -0.089065374 -0.14150372 0.032700285 -0.15839269 -16.605826 0 23300 -16.605826 -16.605826 0.00040533969 0.0034888129 -0.00061434748 -0.0016584463 -16.605826 0 23400 -16.605826 -16.605826 1.1491214e-06 1.156602e-06 3.0074892e-06 -7.1672695e-07 -16.605826 0 23425 -16.605826 -16.605826 -2.5954094e-06 -5.6114564e-06 1.8436684e-07 -2.3591386e-06 -16.605826 0 Loop time of 0.883911 on 1 procs for 550 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 = -16.6058130063 -16.605825702 -16.605825702 Force two-norm initial, final = 0.0191191 3.77453e-09 Force max component initial, final = 0.018132 3.31944e-09 Final line search alpha, max atom move = 1 3.31944e-09 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74238 | 0.74238 | 0.74238 | 0.0 | 83.99 Neigh | 0.0053148 | 0.0053148 | 0.0053148 | 0.0 | 0.60 Comm | 0.036399 | 0.036399 | 0.036399 | 0.0 | 4.12 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.03 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.09 Other | | 0.09876 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23425 -16.607867 -16.607867 -18.318322 6.213092 0.21799832 -61.386056 -16.607867 0 23500 -16.60792 -16.60792 3.0452759 1.6910864 3.3309003 4.113841 -16.60792 0 23600 -16.607923 -16.607923 1.020909 1.1086992 0.68458433 1.2694434 -16.607923 0 23700 -16.607923 -16.607923 0.27210308 0.25591284 0.58969955 -0.029303146 -16.607923 0 23800 -16.607923 -16.607923 0.00059475538 0.0010967085 -0.0022013238 0.0028888815 -16.607923 0 23900 -16.607923 -16.607923 4.8426577e-05 2.8955468e-05 -0.0011471934 0.0012635177 -16.607923 0 23949 -16.607923 -16.607923 -0.00028637475 0.00011189771 -0.00063321089 -0.00033781108 -16.607923 0 Loop time of 1.79983 on 1 procs for 524 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 = -16.6078668396 -16.6079229977 -16.6079229977 Force two-norm initial, final = 0.0384581 4.77899e-07 Force max component initial, final = 0.0363129 3.74533e-07 Final line search alpha, max atom move = 1 3.74533e-07 Iterations, force evaluations = 524 1047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4799 | 1.4799 | 1.4799 | 0.0 | 82.23 Neigh | 0.012688 | 0.012688 | 0.012688 | 0.0 | 0.70 Comm | 0.1059 | 0.1059 | 0.1059 | 0.0 | 5.88 Output | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.02 Modify | 0.0010402 | 0.0010402 | 0.0010402 | 0.0 | 0.06 Other | | 0.1999 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 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 : 23949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23949 -16.611075 -16.611075 -30.35005 7.1647152 -1.2145954 -97.00027 -16.611075 0 24000 -16.611208 -16.611208 -2.6506064 -4.3202387 -1.6571938 -1.9743867 -16.611208 0 24100 -16.611212 -16.611212 0.12151959 0.48470387 -0.15142393 0.031278815 -16.611212 0 24155 -16.611212 -16.611212 -0.0050412612 -0.0072617027 -0.0036747729 -0.004187308 -16.611212 0 Loop time of 0.700073 on 1 procs for 206 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 = -16.6110748106 -16.6112119403 -16.6112119403 Force two-norm initial, final = 0.0604795 7.32831e-06 Force max component initial, final = 0.0573733 4.29419e-06 Final line search alpha, max atom move = 1 4.29419e-06 Iterations, force evaluations = 206 412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59754 | 0.59754 | 0.59754 | 0.0 | 85.35 Neigh | 0.031332 | 0.031332 | 0.031332 | 0.0 | 4.48 Comm | 0.029455 | 0.029455 | 0.029455 | 0.0 | 4.21 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.05 Other | | 0.04127 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62978 ave 62978 max 62978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62978 Ave neighs/atom = 542.914 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24155 -16.615476 -16.615476 -39.848697 10.097898 0.21343316 -129.85742 -16.615476 0 24200 -16.61571 -16.61571 11.149582 0.44639875 13.50062 19.501727 -16.61571 0 24300 -16.615727 -16.615727 -0.22074007 0.22802645 1.1621709 -2.0524175 -16.615727 0 24400 -16.615727 -16.615727 0.00061342736 0.0029797032 0.0037399252 -0.0048793463 -16.615727 0 24500 -16.615727 -16.615727 8.0871072e-05 0.0013351721 4.197715e-05 -0.0011345361 -16.615727 0 24600 -16.615727 -16.615727 -5.8051344e-09 5.9674362e-07 -6.5081686e-07 3.6657831e-08 -16.615727 0 24697 -16.615727 -16.615727 -7.4616979e-08 -4.0712666e-07 9.3122984e-08 9.0152744e-08 -16.615727 0 Loop time of 1.0359 on 1 procs for 542 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 = -16.6154757767 -16.6157266707 -16.6157266707 Force two-norm initial, final = 0.0810042 2.56051e-10 Force max component initial, final = 0.0767918 2.40686e-10 Final line search alpha, max atom move = 1 2.40686e-10 Iterations, force evaluations = 542 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85221 | 0.85221 | 0.85221 | 0.0 | 82.27 Neigh | 0.032379 | 0.032379 | 0.032379 | 0.0 | 3.13 Comm | 0.04133 | 0.04133 | 0.04133 | 0.0 | 3.99 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.02 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.08 Other | | 0.1089 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 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 : 24697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24697 -16.621133 -16.621133 -50.79738 10.956319 -0.73512893 -162.61333 -16.621133 0 24700 -16.621221 -16.621221 -11.78378 -134.34508 -83.808299 182.80204 -16.621221 0 24800 -16.621534 -16.621534 -0.32381541 0.36281222 0.71929262 -2.0535511 -16.621534 0 24900 -16.621535 -16.621535 -0.41884939 -0.80693017 0.19209858 -0.64171658 -16.621535 0 25000 -16.621536 -16.621536 -0.022019135 -0.10022077 -0.044171204 0.078334565 -16.621536 0 25100 -16.621536 -16.621536 -0.005170532 -0.0041596942 -0.0039770713 -0.0073748306 -16.621536 0 25200 -16.621536 -16.621536 -1.9148925e-05 -3.666706e-05 1.63639e-05 -3.7143614e-05 -16.621536 0 25293 -16.621536 -16.621536 -2.313954e-08 -4.4482125e-08 -2.504617e-08 1.0967549e-10 -16.621536 0 Loop time of 1.43416 on 1 procs for 596 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 = -16.6211334362 -16.6215355517 -16.6215355517 Force two-norm initial, final = 0.101407 6.5509e-11 Force max component initial, final = 0.0961363 2.62878e-11 Final line search alpha, max atom move = 1 2.62878e-11 Iterations, force evaluations = 596 1191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1845 | 1.1845 | 1.1845 | 0.0 | 82.59 Neigh | 0.042398 | 0.042398 | 0.042398 | 0.0 | 2.96 Comm | 0.042254 | 0.042254 | 0.042254 | 0.0 | 2.95 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.02 Modify | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 0.07 Other | | 0.1638 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63026 ave 63026 max 63026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63026 Ave neighs/atom = 543.328 Neighbor list builds = 15 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 : 25293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25293 -16.62813 -16.62813 -60.508481 12.472915 0.21420328 -194.21256 -16.62813 0 25300 -16.628524 -16.628524 1.2095846 4.4798008 -17.407048 16.556001 -16.628524 0 25400 -16.628718 -16.628718 1.4127166 2.0743694 0.89470613 1.2690742 -16.628718 0 25500 -16.628718 -16.628718 0.4204567 0.0018197767 0.11509017 1.1444601 -16.628718 0 25600 -16.628718 -16.628718 -0.0067986152 -0.015229553 -0.082775342 0.077609049 -16.628718 0 25700 -16.628718 -16.628718 0.0051280254 -0.016696895 -0.0070753768 0.039156347 -16.628718 0 25800 -16.628718 -16.628718 2.1823115e-05 -1.5992721e-06 -3.7042233e-05 0.00010411085 -16.628718 0 25900 -16.628718 -16.628718 -7.2567995e-09 -8.4130307e-07 3.6911383e-06 -2.8716056e-06 -16.628718 0 25939 -16.628718 -16.628718 5.7396815e-08 1.4305461e-06 -8.0176712e-07 -4.5658849e-07 -16.628718 0 Loop time of 1.52108 on 1 procs for 646 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.628129751 -16.6287180694 -16.6287180694 Force two-norm initial, final = 0.121175 1.15245e-09 Force max component initial, final = 0.114778 8.45061e-10 Final line search alpha, max atom move = 1 8.45061e-10 Iterations, force evaluations = 646 1291 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1822 | 1.1822 | 1.1822 | 0.0 | 77.72 Neigh | 0.049629 | 0.049629 | 0.049629 | 0.0 | 3.26 Comm | 0.079056 | 0.079056 | 0.079056 | 0.0 | 5.20 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.02 Modify | 0.0010421 | 0.0010421 | 0.0010421 | 0.0 | 0.07 Other | | 0.2088 | | | 13.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62917 ave 62917 max 62917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62917 Ave neighs/atom = 542.388 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 : 25939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25939 -16.636537 -16.636537 -72.087409 10.137638 -0.19212642 -226.20774 -16.636537 0 26000 -16.637332 -16.637332 -12.888917 -29.000696 -6.98654 -2.6795151 -16.637332 0 26100 -16.637351 -16.637351 -0.0013756797 -0.067735664 0.049490802 0.014117823 -16.637351 0 26200 -16.637351 -16.637351 -0.1310408 -0.17088584 -0.20642063 -0.015815951 -16.637351 0 26300 -16.637351 -16.637351 0.0052695992 0.034967537 0.045373221 -0.064531961 -16.637351 0 26400 -16.637351 -16.637351 -0.0035143911 -0.0023462096 -0.0027276166 -0.005469347 -16.637351 0 26431 -16.637351 -16.637351 0.00046134803 -0.00012416159 -0.0008804144 0.0023886201 -16.637351 0 Loop time of 1.20259 on 1 procs for 492 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 = -16.6365366313 -16.6373511727 -16.6373511727 Force two-norm initial, final = 0.141054 2.10046e-06 Force max component initial, final = 0.133633 1.41109e-06 Final line search alpha, max atom move = 1 1.41109e-06 Iterations, force evaluations = 492 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0021 | 1.0021 | 1.0021 | 0.0 | 83.33 Neigh | 0.02895 | 0.02895 | 0.02895 | 0.0 | 2.41 Comm | 0.049284 | 0.049284 | 0.049284 | 0.0 | 4.10 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.02 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.07 Other | | 0.1212 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62901 ave 62901 max 62901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62901 Ave neighs/atom = 542.25 Neighbor list builds = 23 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26431 -16.646415 -16.646415 -83.072844 7.4366503 -0.56527668 -256.0899 -16.646415 0 26500 -16.647474 -16.647474 7.759482 -2.5102597 8.2196185 17.569087 -16.647474 0 26600 -16.647484 -16.647484 0.21590797 1.3283719 -1.7889563 1.1083083 -16.647484 0 26700 -16.647486 -16.647486 -0.5637518 -0.57323851 -0.032038141 -1.0859787 -16.647486 0 26800 -16.647487 -16.647487 -0.44969215 -0.71289369 -0.61726757 -0.0189152 -16.647487 0 26900 -16.647487 -16.647487 -0.00091319625 0.00021684927 0.00059818021 -0.0035546182 -16.647487 0 26937 -16.647487 -16.647487 0.00022249614 -1.0216644e-05 0.00042931447 0.00024839061 -16.647487 0 Loop time of 1.45525 on 1 procs for 506 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 = -16.6464154056 -16.647487017 -16.647487017 Force two-norm initial, final = 0.159723 3.72636e-07 Force max component initial, final = 0.151214 2.53375e-07 Final line search alpha, max atom move = 1 2.53375e-07 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1013 | 1.1013 | 1.1013 | 0.0 | 75.68 Neigh | 0.061991 | 0.061991 | 0.061991 | 0.0 | 4.26 Comm | 0.062098 | 0.062098 | 0.062098 | 0.0 | 4.27 Output | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.02 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.06 Other | | 0.2286 | | | 15.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 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 : 26937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26937 -16.657788 -16.657788 -92.645989 2.7147855 2.3032759 -282.95603 -16.657788 0 27000 -16.659111 -16.659111 5.5756899 4.7207047 8.1395029 3.866862 -16.659111 0 27100 -16.659125 -16.659125 -0.18467213 -0.31260539 -0.036727031 -0.20468399 -16.659125 0 27200 -16.659125 -16.659125 0.0035915465 0.0054282056 0.008118947 -0.002772513 -16.659125 0 27292 -16.659125 -16.659125 -4.0377492e-06 2.3802581e-05 -1.3848635e-05 -2.2067193e-05 -16.659125 0 Loop time of 1.32315 on 1 procs for 355 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 = -16.6577878227 -16.6591253637 -16.6591253637 Force two-norm initial, final = 0.176578 4.26043e-07 Force max component initial, final = 0.166986 8.55209e-08 Final line search alpha, max atom move = 0.5 4.27605e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0579 | 1.0579 | 1.0579 | 0.0 | 79.96 Neigh | 0.031201 | 0.031201 | 0.031201 | 0.0 | 2.36 Comm | 0.061359 | 0.061359 | 0.061359 | 0.0 | 4.64 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.010794 | 0.010794 | 0.010794 | 0.0 | 0.82 Other | | 0.1617 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 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 : 27292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27292 -16.670542 -16.670542 -102.1655 -6.0289623 4.2607051 -304.72825 -16.670542 0 27300 -16.671615 -16.671615 -1.0897382 15.239262 17.565197 -36.073674 -16.671615 0 27400 -16.672119 -16.672119 3.6722025 10.364577 -9.3987392 10.05077 -16.672119 0 27500 -16.672129 -16.672129 0.8168345 0.6040885 0.29109832 1.5553167 -16.672129 0 27600 -16.672129 -16.672129 0.0024176185 0.07677919 0.13592446 -0.2054508 -16.672129 0 27700 -16.672129 -16.672129 0.0010483902 0.012437147 -0.0019351335 -0.007356843 -16.672129 0 27800 -16.672129 -16.672129 -0.0022574819 -0.0020317782 -0.0019618248 -0.0027788428 -16.672129 0 27900 -16.672129 -16.672129 2.2612528e-06 -1.5097361e-05 3.2640996e-06 1.861702e-05 -16.672129 0 28000 -16.672129 -16.672129 5.1452764e-08 -1.2277634e-07 3.7638183e-07 -9.9247198e-08 -16.672129 0 28100 -16.672129 -16.672129 5.5577839e-07 -1.1802383e-06 1.0295677e-06 1.8180057e-06 -16.672129 0 28194 -16.672129 -16.672129 2.2037821e-08 -3.2879454e-08 -3.235272e-08 1.3134564e-07 -16.672129 0 Loop time of 2.13027 on 1 procs for 902 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6705415599 -16.6721292282 -16.6721292282 Force two-norm initial, final = 0.190376 1.53356e-10 Force max component initial, final = 0.179729 7.74712e-11 Final line search alpha, max atom move = 1 7.74712e-11 Iterations, force evaluations = 902 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6947 | 1.6947 | 1.6947 | 0.0 | 79.55 Neigh | 0.089852 | 0.089852 | 0.089852 | 0.0 | 4.22 Comm | 0.10676 | 0.10676 | 0.10676 | 0.0 | 5.01 Output | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.02 Modify | 0.0014868 | 0.0014868 | 0.0014868 | 0.0 | 0.07 Other | | 0.2369 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28194 -16.68437 -16.68437 -107.0447 -15.174669 9.7136317 -315.67307 -16.68437 0 28200 -16.685537 -16.685537 -85.045417 -116.33849 -92.135429 -46.662333 -16.685537 0 28300 -16.686111 -16.686111 2.8161625 -3.8746341 3.4450421 8.8780795 -16.686111 0 28400 -16.686118 -16.686118 0.82515709 -0.32825276 0.54213183 2.2615922 -16.686118 0 28500 -16.686118 -16.686118 0.34867039 0.10206146 -0.25446952 1.1984192 -16.686118 0 28600 -16.686118 -16.686118 -0.27023075 -0.29451698 -0.26756125 -0.24861403 -16.686118 0 28700 -16.686118 -16.686118 0.013732225 0.011003117 0.0017448885 0.02844867 -16.686118 0 28800 -16.686118 -16.686118 -0.017230352 -0.034044634 -0.010852725 -0.0067936987 -16.686118 0 28900 -16.686118 -16.686118 0.018594809 0.018486125 0.017627231 0.019671069 -16.686118 0 29000 -16.686118 -16.686118 0.00028953179 0.00040845048 0.00021895074 0.00024119414 -16.686118 0 29068 -16.686118 -16.686118 -2.4192436e-06 7.1844037e-06 5.5670419e-05 -7.0112554e-05 -16.686118 0 Loop time of 2.20317 on 1 procs for 874 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6843697277 -16.686118325 -16.686118325 Force two-norm initial, final = 0.197727 9.24951e-08 Force max component initial, final = 0.186067 4.13294e-08 Final line search alpha, max atom move = 1 4.13294e-08 Iterations, force evaluations = 874 1747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7966 | 1.7966 | 1.7966 | 0.0 | 81.55 Neigh | 0.028912 | 0.028912 | 0.028912 | 0.0 | 1.31 Comm | 0.081815 | 0.081815 | 0.081815 | 0.0 | 3.71 Output | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.03 Modify | 0.016785 | 0.016785 | 0.016785 | 0.0 | 0.76 Other | | 0.2784 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 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 : 29068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29068 -16.698607 -16.698607 -107.7586 -28.830814 17.057666 -311.50267 -16.698607 0 29100 -16.700207 -16.700207 -13.903105 -20.21931 -15.628621 -5.8613845 -16.700207 0 29200 -16.700355 -16.700355 -1.9413514 -0.81904501 -8.9862892 3.9812801 -16.700355 0 29300 -16.700356 -16.700356 0.10313704 0.86904937 -0.4145454 -0.14509287 -16.700356 0 29400 -16.700356 -16.700356 0.0033716471 0.025684718 0.0085904155 -0.024160192 -16.700356 0 29425 -16.700356 -16.700356 0.00076401255 0.00076974725 0.00076312427 0.00075916614 -16.700356 0 Loop time of 1.22305 on 1 procs for 357 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6986069583 -16.7003561118 -16.7003561118 Force two-norm initial, final = 0.19611 1.12949e-06 Force max component initial, final = 0.183491 4.5309e-07 Final line search alpha, max atom move = 0.5 2.26545e-07 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94704 | 0.94704 | 0.94704 | 0.0 | 77.43 Neigh | 0.075587 | 0.075587 | 0.075587 | 0.0 | 6.18 Comm | 0.06717 | 0.06717 | 0.06717 | 0.0 | 5.49 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.02 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.06 Other | | 0.1323 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29425 -16.712157 -16.712157 -101.92751 -45.27921 26.034498 -286.53783 -16.712157 0 29500 -16.713619 -16.713619 0.79514459 0.18082023 0.42075972 1.7838538 -16.713619 0 29600 -16.713636 -16.713636 -0.44259056 -0.72327605 -0.44184324 -0.16265239 -16.713636 0 29700 -16.713636 -16.713636 -0.014524272 0.0046386356 -0.0075783208 -0.04063313 -16.713636 0 29800 -16.713636 -16.713636 0.020418142 0.064720936 -0.08491048 0.081443969 -16.713636 0 29900 -16.713636 -16.713636 6.4815827e-05 0.00018438994 4.3509238e-05 -3.3451695e-05 -16.713636 0 30000 -16.713636 -16.713636 -1.7972019e-06 -3.3751434e-06 -1.3081963e-06 -7.0826591e-07 -16.713636 0 30083 -16.713636 -16.713636 -4.1529235e-07 -1.2963005e-07 -6.2948946e-07 -4.8675753e-07 -16.713636 0 Loop time of 2.09357 on 1 procs for 658 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7121565146 -16.7136363577 -16.7136363577 Force two-norm initial, final = 0.18224 4.85658e-10 Force max component initial, final = 0.168681 3.70345e-10 Final line search alpha, max atom move = 1 3.70345e-10 Iterations, force evaluations = 658 1315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.613 | 1.613 | 1.613 | 0.0 | 77.05 Neigh | 0.074201 | 0.074201 | 0.074201 | 0.0 | 3.54 Comm | 0.07375 | 0.07375 | 0.07375 | 0.0 | 3.52 Output | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.02 Modify | 0.0013072 | 0.0013072 | 0.0013072 | 0.0 | 0.06 Other | | 0.3309 | | | 15.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 Neighbor list builds = 25 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 : 30083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30083 -16.723423 -16.723423 -83.886803 -62.469802 41.483118 -230.67372 -16.723423 0 30100 -16.724228 -16.724228 -69.989234 -106.53709 -65.744759 -37.685857 -16.724228 0 30200 -16.724377 -16.724377 0.45106289 1.5003093 0.31718604 -0.46430665 -16.724377 0 30300 -16.724378 -16.724378 -1.2037471 -1.2236628 -1.169563 -1.2180155 -16.724378 0 30400 -16.724378 -16.724378 -0.0053262175 -0.0066884265 -0.0063001779 -0.0029900482 -16.724378 0 30500 -16.724378 -16.724378 1.7642573e-05 3.0083647e-07 0.0001388457 -8.6218816e-05 -16.724378 0 30600 -16.724378 -16.724378 9.6933222e-06 1.089245e-05 1.1496266e-05 6.6912498e-06 -16.724378 0 30700 -16.724378 -16.724378 4.97286e-07 -3.0343161e-07 1.2924227e-06 5.0286688e-07 -16.724378 0 30800 -16.724378 -16.724378 2.8081017e-09 3.5637077e-09 2.3207121e-09 2.5398855e-09 -16.724378 0 30821 -16.724378 -16.724378 -1.9543433e-10 6.3117012e-09 -2.8433746e-09 -4.0546296e-09 -16.724378 0 Loop time of 2.0712 on 1 procs for 738 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 = -16.7234226579 -16.7243781356 -16.7243781356 Force two-norm initial, final = 0.151368 5.19623e-12 Force max component initial, final = 0.13572 3.71215e-12 Final line search alpha, max atom move = 1 3.71215e-12 Iterations, force evaluations = 738 1475 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7221 | 1.7221 | 1.7221 | 0.0 | 83.15 Neigh | 0.032712 | 0.032712 | 0.032712 | 0.0 | 1.58 Comm | 0.086331 | 0.086331 | 0.086331 | 0.0 | 4.17 Output | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.03 Modify | 0.0013878 | 0.0013878 | 0.0013878 | 0.0 | 0.07 Other | | 0.228 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63226 ave 63226 max 63226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63226 Ave neighs/atom = 545.052 Neighbor list builds = 25 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30821 -16.730752 -16.730752 -54.627643 -77.745418 59.297498 -145.43501 -16.730752 0 30900 -16.731131 -16.731131 -2.438613 -4.2294532 5.8802897 -8.9666754 -16.731131 0 31000 -16.731133 -16.731133 -0.45333311 -0.93251033 -0.44163153 0.014142545 -16.731133 0 31100 -16.731133 -16.731133 -0.30136575 -0.38242536 -0.52610426 0.0044323675 -16.731133 0 31200 -16.731133 -16.731133 0.0013702332 -0.00058246375 -0.0050594857 0.0097526491 -16.731133 0 31300 -16.731133 -16.731133 0.00025334221 0.0001503677 0.00038396855 0.0002256904 -16.731133 0 31400 -16.731133 -16.731133 9.5101577e-06 7.9580533e-05 -9.9622815e-05 4.8572754e-05 -16.731133 0 31500 -16.731133 -16.731133 2.1860678e-07 1.132967e-07 8.4128242e-08 4.5839539e-07 -16.731133 0 31559 -16.731133 -16.731133 2.4733303e-10 -1.088432e-09 -1.4212631e-09 3.2516942e-09 -16.731133 0 Loop time of 1.82862 on 1 procs for 738 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7307515836 -16.7311333557 -16.7311333557 Force two-norm initial, final = 0.108028 1.13898e-11 Force max component initial, final = 0.0855323 2.40592e-12 Final line search alpha, max atom move = 0.5 1.20296e-12 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.507 | 1.507 | 1.507 | 0.0 | 82.41 Neigh | 0.023312 | 0.023312 | 0.023312 | 0.0 | 1.27 Comm | 0.05758 | 0.05758 | 0.05758 | 0.0 | 3.15 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.02 Modify | 0.0011899 | 0.0011899 | 0.0011899 | 0.0 | 0.07 Other | | 0.2392 | | | 13.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31559 -16.733226 -16.733226 -17.418716 -80.693762 75.155068 -46.717454 -16.733226 0 31600 -16.733275 -16.733275 -0.4260481 -0.30058959 -0.97630419 -0.001250514 -16.733275 0 31700 -16.733276 -16.733276 0.094371001 0.064498701 0.19895913 0.019655177 -16.733276 0 31800 -16.733276 -16.733276 -0.012641827 -0.016078784 -0.04354978 0.021703082 -16.733276 0 31900 -16.733276 -16.733276 0.0005618217 0.014972518 0.0034745312 -0.016761584 -16.733276 0 32000 -16.733276 -16.733276 1.5414633e-05 8.5156843e-05 -3.6150511e-05 -2.7624335e-06 -16.733276 0 32100 -16.733276 -16.733276 -1.9803895e-05 -1.9053492e-05 -2.3136134e-05 -1.7222058e-05 -16.733276 0 32200 -16.733276 -16.733276 2.36689e-06 1.0024478e-06 3.3487699e-06 2.7494521e-06 -16.733276 0 32300 -16.733276 -16.733276 -3.979658e-08 -1.7164279e-07 -1.3192329e-07 1.8417633e-07 -16.733276 0 32399 -16.733276 -16.733276 -3.6524236e-09 -3.6196604e-09 -3.2389645e-09 -4.0986459e-09 -16.733276 0 Loop time of 2.56021 on 1 procs for 840 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 = -16.733226359 -16.7332760802 -16.7332760802 Force two-norm initial, final = 0.0711948 3.87773e-12 Force max component initial, final = 0.0474451 2.40993e-12 Final line search alpha, max atom move = 1 2.40993e-12 Iterations, force evaluations = 840 1679 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2003 | 2.2003 | 2.2003 | 0.0 | 85.94 Neigh | 0.002876 | 0.002876 | 0.002876 | 0.0 | 0.11 Comm | 0.10292 | 0.10292 | 0.10292 | 0.0 | 4.02 Output | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.02 Modify | 0.0015695 | 0.0015695 | 0.0015695 | 0.0 | 0.06 Other | | 0.2522 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 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 : 32399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32399 -16.73259 -16.73259 5.7220218 1.0739527 0.87033974 15.221773 -16.73259 0 32400 -16.73259 -16.73259 -3.8020623 -4.3067872 -4.3682819 -2.7311178 -16.73259 0 32500 -16.732593 -16.732593 0.001986036 -0.039261827 0.0020653695 0.043154566 -16.732593 0 32600 -16.732593 -16.732593 0.001478613 -0.00020442797 0.0038106702 0.00082959689 -16.732593 0 32700 -16.732593 -16.732593 8.1464178e-06 -2.1468374e-05 1.3878765e-05 3.2028862e-05 -16.732593 0 32791 -16.732593 -16.732593 -9.9229352e-10 -4.9330881e-09 -9.8595621e-10 2.9421638e-09 -16.732593 0 Loop time of 1.14394 on 1 procs for 392 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.732589525 -16.7325934174 -16.7325934174 Force two-norm initial, final = 0.00962009 5.24214e-11 Force max component initial, final = 0.00894917 1.03252e-11 Final line search alpha, max atom move = 0.5 5.16261e-12 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96477 | 0.96477 | 0.96477 | 0.0 | 84.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044639 | 0.044639 | 0.044639 | 0.0 | 3.90 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.05 Other | | 0.1337 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 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 : 32791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32791 -16.730524 -16.730524 17.252442 -77.487567 83.267057 45.977836 -16.730524 0 32800 -16.730564 -16.730564 21.469718 19.821722 27.412075 17.175357 -16.730564 0 32900 -16.730571 -16.730571 0.059019431 0.11498529 0.10357497 -0.041501968 -16.730571 0 33000 -16.730571 -16.730571 -0.024982689 -0.037724797 -0.082527562 0.045304292 -16.730571 0 33100 -16.730571 -16.730571 0.0090555736 0.010430617 0.035685704 -0.0189496 -16.730571 0 33177 -16.730571 -16.730571 -2.1201318e-05 0.00018273247 -0.00020354276 -4.2793666e-05 -16.730571 0 Loop time of 1.17579 on 1 procs for 386 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7305237749 -16.7305707669 -16.7305707669 Force two-norm initial, final = 0.0728719 8.18695e-07 Force max component initial, final = 0.0489555 1.69326e-07 Final line search alpha, max atom move = 0.5 8.46632e-08 Iterations, force evaluations = 386 771 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0052 | 1.0052 | 1.0052 | 0.0 | 85.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058817 | 0.058817 | 0.058817 | 0.0 | 5.00 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.06 Other | | 0.1109 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 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 : 33177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33177 -16.725809 -16.725809 40.163859 -68.786366 83.592876 105.68507 -16.725809 0 33200 -16.725974 -16.725974 12.548878 27.289924 -0.12047855 10.477187 -16.725974 0 33300 -16.725996 -16.725996 0.36007727 0.29914047 -0.13019463 0.91128595 -16.725996 0 33400 -16.725996 -16.725996 0.020117276 0.023690933 0.015722273 0.020938623 -16.725996 0 33500 -16.725996 -16.725996 0.0084224671 -0.0016445803 -0.039828318 0.066740299 -16.725996 0 33600 -16.725996 -16.725996 0.0046333604 0.0045750656 0.01141169 -0.0020866745 -16.725996 0 33651 -16.725996 -16.725996 -8.8202859e-05 -5.0354503e-05 -0.00010307423 -0.00011117984 -16.725996 0 Loop time of 1.7214 on 1 procs for 474 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 = -16.7258094224 -16.7259962329 -16.7259962329 Force two-norm initial, final = 0.0920756 1.41493e-07 Force max component initial, final = 0.0621403 6.53678e-08 Final line search alpha, max atom move = 1 6.53678e-08 Iterations, force evaluations = 474 947 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3431 | 1.3431 | 1.3431 | 0.0 | 78.02 Neigh | 0.023717 | 0.023717 | 0.023717 | 0.0 | 1.38 Comm | 0.079748 | 0.079748 | 0.079748 | 0.0 | 4.63 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.016982 | 0.016982 | 0.016982 | 0.0 | 0.99 Other | | 0.2577 | | | 14.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33651 -16.720063 -16.720063 53.026001 -54.674559 77.847502 135.90506 -16.720063 0 33700 -16.720341 -16.720341 2.3976364 1.3088999 2.2397238 3.6442855 -16.720341 0 33800 -16.720348 -16.720348 0.8802497 1.1052349 0.93613312 0.59938104 -16.720348 0 33900 -16.720348 -16.720348 0.27056783 0.069696932 -0.050004524 0.79201108 -16.720348 0 34000 -16.720348 -16.720348 -0.0051340565 -0.13134675 -0.14398688 0.25993146 -16.720348 0 34100 -16.720348 -16.720348 0.00018775065 -0.0001429893 -0.0013126478 0.002018889 -16.720348 0 34200 -16.720348 -16.720348 3.2721326e-05 1.8551856e-05 1.578178e-05 6.3830341e-05 -16.720348 0 34300 -16.720348 -16.720348 2.4527543e-07 3.426962e-07 1.2576314e-07 2.6736695e-07 -16.720348 0 34357 -16.720348 -16.720348 -8.1963754e-10 4.4823899e-09 -4.6080525e-10 -6.4804972e-09 -16.720348 0 Loop time of 2.08303 on 1 procs for 706 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7200633225 -16.7203481617 -16.7203481617 Force two-norm initial, final = 0.102011 4.33591e-11 Force max component initial, final = 0.0799226 1.11577e-11 Final line search alpha, max atom move = 0.5 5.57885e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6693 | 1.6693 | 1.6693 | 0.0 | 80.14 Neigh | 0.0092182 | 0.0092182 | 0.0092182 | 0.0 | 0.44 Comm | 0.1172 | 0.1172 | 0.1172 | 0.0 | 5.63 Output | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.01 Modify | 0.0012329 | 0.0012329 | 0.0012329 | 0.0 | 0.06 Other | | 0.2858 | | | 13.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 34357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34357 -16.714451 -16.714451 53.714123 -44.706507 66.948899 138.89998 -16.714451 0 34400 -16.714722 -16.714722 -2.9207771 -6.4190913 -5.9090644 3.5658243 -16.714722 0 34500 -16.714735 -16.714735 0.13396433 0.11313389 0.30714302 -0.01838393 -16.714735 0 34600 -16.714735 -16.714735 0.14983462 -0.098249627 0.37665277 0.17110071 -16.714735 0 34700 -16.714735 -16.714735 0.0040419253 0.0035276633 -0.0020001742 0.010598287 -16.714735 0 34800 -16.714735 -16.714735 0.00033884389 0.0014322359 0.00024034921 -0.00065605342 -16.714735 0 34900 -16.714735 -16.714735 -3.6262929e-05 -1.3670553e-06 -1.9728402e-05 -8.769333e-05 -16.714735 0 34938 -16.714735 -16.714735 -2.2457209e-05 -7.0839104e-05 -2.9989566e-05 3.3457045e-05 -16.714735 0 Loop time of 1.71279 on 1 procs for 581 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 = -16.7144508081 -16.7147351566 -16.7147351566 Force two-norm initial, final = 0.0990288 5.08824e-08 Force max component initial, final = 0.0817027 4.16839e-08 Final line search alpha, max atom move = 1 4.16839e-08 Iterations, force evaluations = 581 1161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4239 | 1.4239 | 1.4239 | 0.0 | 83.13 Neigh | 0.019953 | 0.019953 | 0.019953 | 0.0 | 1.16 Comm | 0.10818 | 0.10818 | 0.10818 | 0.0 | 6.32 Output | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.02 Modify | 0.0012517 | 0.0012517 | 0.0012517 | 0.0 | 0.07 Other | | 0.1591 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63210 ave 63210 max 63210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63210 Ave neighs/atom = 544.914 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 : 34938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34938 -16.709634 -16.709634 44.077718 -35.250098 50.894076 116.58918 -16.709634 0 35000 -16.70984 -16.70984 -16.990679 -10.602487 -20.887672 -19.481879 -16.70984 0 35100 -16.709844 -16.709844 -0.033606879 -0.12078967 0.0016075809 0.018361452 -16.709844 0 35200 -16.709844 -16.709844 -0.0024235731 -0.0031732808 -0.0019161309 -0.0021813077 -16.709844 0 35271 -16.709844 -16.709844 4.6039159e-06 3.4480775e-06 9.8496018e-06 5.1406856e-07 -16.709844 0 Loop time of 0.992682 on 1 procs for 333 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 = -16.7096335508 -16.7098440522 -16.7098440522 Force two-norm initial, final = 0.0818331 3.49345e-08 Force max component initial, final = 0.0685953 6.72715e-09 Final line search alpha, max atom move = 1 6.72715e-09 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79613 | 0.79613 | 0.79613 | 0.0 | 80.20 Neigh | 0.020582 | 0.020582 | 0.020582 | 0.0 | 2.07 Comm | 0.056683 | 0.056683 | 0.056683 | 0.0 | 5.71 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.07 Other | | 0.1185 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63210 ave 63210 max 63210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63210 Ave neighs/atom = 544.914 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 : 35271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35271 -16.705957 -16.705957 34.988383 -24.3195 38.471634 90.813015 -16.705957 0 35300 -16.706073 -16.706073 7.3453958 10.143594 6.4898732 5.4027198 -16.706073 0 35400 -16.706083 -16.706083 -0.22404425 0.24570732 -0.48763799 -0.43020209 -16.706083 0 35500 -16.706083 -16.706083 -0.31349261 -0.65933495 -0.076090139 -0.20505273 -16.706083 0 35600 -16.706083 -16.706083 -0.061332548 -0.17611885 0.19258488 -0.20046368 -16.706083 0 35700 -16.706083 -16.706083 0.0015933859 0.0035650751 -0.0082204885 0.0094355711 -16.706083 0 35751 -16.706083 -16.706083 -5.6582868e-05 -0.00020441093 3.1876371e-05 2.7859585e-06 -16.706083 0 Loop time of 1.57933 on 1 procs for 480 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7059573936 -16.7060832493 -16.7060832493 Force two-norm initial, final = 0.0629519 2.78468e-07 Force max component initial, final = 0.0534404 1.20315e-07 Final line search alpha, max atom move = 0.5 6.01576e-08 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3512 | 1.3512 | 1.3512 | 0.0 | 85.55 Neigh | 0.0028009 | 0.0028009 | 0.0028009 | 0.0 | 0.18 Comm | 0.056384 | 0.056384 | 0.056384 | 0.0 | 3.57 Output | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.03 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.06 Other | | 0.1677 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63218 ave 63218 max 63218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63218 Ave neighs/atom = 544.983 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 : 35751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35751 -16.703635 -16.703635 21.998821 -14.228966 22.609823 57.615605 -16.703635 0 35800 -16.703684 -16.703684 -4.2372917 -4.0304492 -4.6212306 -4.0601952 -16.703684 0 35900 -16.703686 -16.703686 -0.12118784 -0.11503211 -0.21947606 -0.029055355 -16.703686 0 36000 -16.703686 -16.703686 -0.17847884 -0.24327422 -0.13942126 -0.15274104 -16.703686 0 36100 -16.703686 -16.703686 -0.012357292 -0.011906536 -0.0075208798 -0.01764446 -16.703686 0 36200 -16.703686 -16.703686 0.0041057313 0.0026571075 0.0035419527 0.0061181336 -16.703686 0 36300 -16.703686 -16.703686 0.0021780772 0.0033685251 -0.0033273399 0.0064930464 -16.703686 0 36400 -16.703686 -16.703686 9.1234556e-07 -2.939913e-05 1.244269e-05 1.9693476e-05 -16.703686 0 36457 -16.703686 -16.703686 -1.3175375e-08 -2.0141559e-07 2.1446914e-07 -5.2579676e-08 -16.703686 0 Loop time of 1.83612 on 1 procs for 706 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7036348846 -16.7036863741 -16.7036863741 Force two-norm initial, final = 0.0394262 4.50367e-09 Force max component initial, final = 0.0339103 7.01108e-10 Final line search alpha, max atom move = 0.5 3.50554e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4936 | 1.4936 | 1.4936 | 0.0 | 81.34 Neigh | 0.020821 | 0.020821 | 0.020821 | 0.0 | 1.13 Comm | 0.057687 | 0.057687 | 0.057687 | 0.0 | 3.14 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.02 Modify | 0.0011897 | 0.0011897 | 0.0011897 | 0.0 | 0.06 Other | | 0.2626 | | | 14.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63202 ave 63202 max 63202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63202 Ave neighs/atom = 544.845 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 : 36457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36457 -16.702741 -16.702741 8.0013517 -6.5923197 8.4412358 22.155139 -16.702741 0 36500 -16.702749 -16.702749 -0.22080522 1.3667477 -1.020302 -1.0088614 -16.702749 0 36600 -16.702749 -16.702749 0.0012356728 0.0065409146 0.0028863907 -0.0057202868 -16.702749 0 36700 -16.702749 -16.702749 0.00012816856 0.00054835145 -5.0177514e-06 -0.00015882802 -16.702749 0 36800 -16.702749 -16.702749 3.2949871e-05 2.2690783e-05 4.1930051e-05 3.4228779e-05 -16.702749 0 36900 -16.702749 -16.702749 -1.0261909e-08 -9.71725e-09 -2.2422761e-08 1.3542829e-09 -16.702749 0 36980 -16.702749 -16.702749 -4.7707829e-10 -3.134047e-10 -6.5159007e-10 -4.6624012e-10 -16.702749 0 Loop time of 1.18546 on 1 procs for 523 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 = -16.7027412972 -16.7027492433 -16.7027492433 Force two-norm initial, final = 0.0152984 6.08031e-13 Force max component initial, final = 0.013041 3.83552e-13 Final line search alpha, max atom move = 1 3.83552e-13 Iterations, force evaluations = 523 1045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0058 | 1.0058 | 1.0058 | 0.0 | 84.84 Neigh | 0.0019739 | 0.0019739 | 0.0019739 | 0.0 | 0.17 Comm | 0.044899 | 0.044899 | 0.044899 | 0.0 | 3.79 Output | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.03 Modify | 0.0010297 | 0.0010297 | 0.0010297 | 0.0 | 0.09 Other | | 0.1314 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36980 -16.703304 -16.703304 -5.1406791 2.2667893 -4.9351574 -12.753669 -16.703304 0 37000 -16.703307 -16.703307 0.031059357 0.030832633 0.17623006 -0.11388463 -16.703307 0 37100 -16.703307 -16.703307 0.128782 0.16259303 0.20332461 0.020428363 -16.703307 0 37200 -16.703307 -16.703307 -0.021585078 -0.011158123 -0.023832459 -0.029764654 -16.703307 0 37300 -16.703307 -16.703307 -0.0013939597 -0.00052730447 -0.0014333607 -0.002221214 -16.703307 0 37336 -16.703307 -16.703307 6.7537406e-07 9.1667822e-07 7.2539085e-07 3.8405311e-07 -16.703307 0 Loop time of 0.942332 on 1 procs for 356 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7033043201 -16.7033068002 -16.7033068002 Force two-norm initial, final = 0.00858752 6.63061e-08 Force max component initial, final = 0.00750737 1.29248e-08 Final line search alpha, max atom move = 0.5 6.4624e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7756 | 0.7756 | 0.7756 | 0.0 | 82.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044172 | 0.044172 | 0.044172 | 0.0 | 4.69 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.017269 | 0.017269 | 0.017269 | 0.0 | 1.83 Other | | 0.1051 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 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 : 37336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37336 -16.705301 -16.705301 -18.003328 11.065262 -18.064249 -47.010998 -16.705301 0 37400 -16.705334 -16.705334 -1.8097055 -0.56377816 -3.7060623 -1.1592761 -16.705334 0 37500 -16.705335 -16.705335 0.2107018 0.37139189 -0.37687452 0.63758803 -16.705335 0 37600 -16.705335 -16.705335 0.051342368 -0.059449326 0.072118781 0.14135765 -16.705335 0 37700 -16.705335 -16.705335 0.064254113 0.19544069 0.0015199998 -0.0041983535 -16.705335 0 37800 -16.705335 -16.705335 -9.6162747e-07 -4.0434047e-07 1.5354183e-06 -4.0159602e-06 -16.705335 0 37900 -16.705335 -16.705335 2.9271307e-06 4.0590943e-06 4.3290123e-06 3.9328547e-07 -16.705335 0 38000 -16.705335 -16.705335 6.6483495e-07 -4.7448674e-07 1.446116e-06 1.0228756e-06 -16.705335 0 38100 -16.705335 -16.705335 -1.0097289e-08 3.3277927e-09 -2.0296262e-09 -3.1590034e-08 -16.705335 0 38200 -16.705335 -16.705335 6.6985319e-09 6.0644892e-09 6.7963681e-09 7.2347383e-09 -16.705335 0 38219 -16.705335 -16.705335 2.3405501e-09 2.9268969e-09 2.7145399e-09 1.3802136e-09 -16.705335 0 Loop time of 2.0764 on 1 procs for 883 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 = -16.7053006855 -16.7053354431 -16.7053354431 Force two-norm initial, final = 0.0319566 2.8091e-12 Force max component initial, final = 0.0276721 1.72267e-12 Final line search alpha, max atom move = 1 1.72267e-12 Iterations, force evaluations = 883 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7477 | 1.7477 | 1.7477 | 0.0 | 84.17 Neigh | 0.011408 | 0.011408 | 0.011408 | 0.0 | 0.55 Comm | 0.073934 | 0.073934 | 0.073934 | 0.0 | 3.56 Output | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.02 Modify | 0.0016775 | 0.0016775 | 0.0016775 | 0.0 | 0.08 Other | | 0.2413 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 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 : 38219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38219 -16.708672 -16.708672 -28.703794 22.176389 -30.86766 -77.420112 -16.708672 0 38300 -16.708769 -16.708769 -1.0602726 -4.5510889 -1.2725846 2.6428557 -16.708769 0 38400 -16.70877 -16.70877 -0.024387376 0.095523911 -0.21548449 0.046798451 -16.70877 0 38500 -16.70877 -16.70877 0.1119982 0.1275457 0.24275486 -0.034305954 -16.70877 0 38600 -16.70877 -16.70877 0.013738094 0.01669474 5.5428124e-06 0.024514 -16.70877 0 38700 -16.70877 -16.70877 0.00073708379 0.00046558151 0.00018236444 0.0015633054 -16.70877 0 38800 -16.70877 -16.70877 2.651593e-05 -2.028618e-05 3.2380521e-05 6.745345e-05 -16.70877 0 38900 -16.70877 -16.70877 1.2707045e-07 -2.1540747e-06 1.6672054e-06 8.6808063e-07 -16.70877 0 39000 -16.70877 -16.70877 2.7870309e-08 3.4944511e-08 3.3785593e-08 1.4880823e-08 -16.70877 0 39100 -16.70877 -16.70877 4.8826327e-09 1.5325317e-08 -1.414309e-08 1.346567e-08 -16.70877 0 39200 -16.70877 -16.70877 -8.5017736e-10 -8.0456042e-10 -4.8882783e-10 -1.2571438e-09 -16.70877 0 39232 -16.70877 -16.70877 1.3337766e-10 -4.7772617e-11 1.74016e-10 2.7388959e-10 -16.70877 0 Loop time of 2.65323 on 1 procs for 1013 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7086719206 -16.7087695911 -16.7087695911 Force two-norm initial, final = 0.0534392 3.27154e-13 Force max component initial, final = 0.0455678 1.6121e-13 Final line search alpha, max atom move = 1 1.6121e-13 Iterations, force evaluations = 1013 2023 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2721 | 2.2721 | 2.2721 | 0.0 | 85.63 Neigh | 0.0090158 | 0.0090158 | 0.0090158 | 0.0 | 0.34 Comm | 0.12609 | 0.12609 | 0.12609 | 0.0 | 4.75 Output | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.02 Modify | 0.0017433 | 0.0017433 | 0.0017433 | 0.0 | 0.07 Other | | 0.2438 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 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 : 39232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39232 -16.713244 -16.713244 -38.661477 29.64361 -43.079227 -102.54881 -16.713244 0 39300 -16.713417 -16.713417 -2.2785758 12.126174 -10.547657 -8.4142445 -16.713417 0 39400 -16.713421 -16.713421 -0.0080665994 -0.032024995 -0.050758372 0.058583569 -16.713421 0 39500 -16.713421 -16.713421 0.00014181858 -0.0010683044 -0.00069794691 0.002191707 -16.713421 0 39539 -16.713421 -16.713421 -0.0001490274 -0.00019755936 -0.00013626287 -0.00011325997 -16.713421 0 Loop time of 0.710861 on 1 procs for 307 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 = -16.7132442398 -16.7134213824 -16.7134213824 Force two-norm initial, final = 0.0713545 2.39478e-07 Force max component initial, final = 0.0603496 1.16232e-07 Final line search alpha, max atom move = 1 1.16232e-07 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61632 | 0.61632 | 0.61632 | 0.0 | 86.70 Neigh | 0.013746 | 0.013746 | 0.013746 | 0.0 | 1.93 Comm | 0.02316 | 0.02316 | 0.02316 | 0.0 | 3.26 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.03 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.07 Other | | 0.05696 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 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 : 39539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39539 -16.718688 -16.718688 -45.261147 39.346283 -55.152061 -119.97766 -16.718688 0 39600 -16.718933 -16.718933 2.2927787 14.730078 0.9578439 -8.8095856 -16.718933 0 39700 -16.718936 -16.718936 -0.048471884 0.00027544843 -0.18890151 0.043210413 -16.718936 0 39800 -16.718936 -16.718936 -0.062384826 0.056156709 -0.057260781 -0.18605041 -16.718936 0 39900 -16.718936 -16.718936 0.00047828962 -0.0027142469 -0.0014513685 0.0056004842 -16.718936 0 40000 -16.718936 -16.718936 0.00022923136 0.00037645903 0.00013501189 0.00017622316 -16.718936 0 40100 -16.718936 -16.718936 7.4007249e-05 -9.7632818e-05 -4.3514848e-06 0.00032400605 -16.718936 0 40200 -16.718936 -16.718936 2.8784439e-05 3.1311021e-05 4.2567841e-05 1.2474453e-05 -16.718936 0 40245 -16.718936 -16.718936 1.8196743e-09 -2.4123967e-07 8.1027728e-08 1.6567096e-07 -16.718936 0 Loop time of 1.59201 on 1 procs for 706 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7186883134 -16.7189361367 -16.7189361367 Force two-norm initial, final = 0.085257 1.32447e-09 Force max component initial, final = 0.0705932 2.34513e-10 Final line search alpha, max atom move = 0.5 1.17257e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3404 | 1.3404 | 1.3404 | 0.0 | 84.19 Neigh | 0.011459 | 0.011459 | 0.011459 | 0.0 | 0.72 Comm | 0.055008 | 0.055008 | 0.055008 | 0.0 | 3.46 Output | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.03 Modify | 0.0012348 | 0.0012348 | 0.0012348 | 0.0 | 0.08 Other | | 0.1836 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63098 ave 63098 max 63098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63098 Ave neighs/atom = 543.948 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40245 -16.72444 -16.72444 -48.735376 48.82334 -66.29449 -128.73498 -16.72444 0 40300 -16.724709 -16.724709 0.51478674 -0.98349342 1.403642 1.1242116 -16.724709 0 40400 -16.724717 -16.724717 -0.19853912 -0.12288625 -0.23104441 -0.2416867 -16.724717 0 40500 -16.724717 -16.724717 -0.12906656 -0.1060042 -0.21158243 -0.069613065 -16.724717 0 40600 -16.724717 -16.724717 0.0036110001 0.0032273749 0.0036755698 0.0039300557 -16.724717 0 40700 -16.724717 -16.724717 -0.00034552021 -0.00086372638 -8.7085924e-05 -8.5748331e-05 -16.724717 0 40800 -16.724717 -16.724717 -2.6199403e-09 7.0195802e-09 1.4041966e-09 -1.6283598e-08 -16.724717 0 40895 -16.724717 -16.724717 -2.368628e-10 1.9114288e-10 -1.0174031e-09 1.1567182e-10 -16.724717 0 Loop time of 1.54882 on 1 procs for 650 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 = -16.7244400892 -16.7247166057 -16.7247166057 Force two-norm initial, final = 0.0940277 1.0731e-12 Force max component initial, final = 0.0757294 5.98428e-13 Final line search alpha, max atom move = 1 5.98428e-13 Iterations, force evaluations = 650 1299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2547 | 1.2547 | 1.2547 | 0.0 | 81.01 Neigh | 0.032593 | 0.032593 | 0.032593 | 0.0 | 2.10 Comm | 0.078132 | 0.078132 | 0.078132 | 0.0 | 5.04 Output | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.03 Modify | 0.0010443 | 0.0010443 | 0.0010443 | 0.0 | 0.07 Other | | 0.182 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40895 -16.729556 -16.729556 -41.312808 59.884302 -75.357655 -108.46507 -16.729556 0 40900 -16.7297 -16.7297 -9.5262609 13.621742 -54.809606 12.609081 -16.7297 0 41000 -16.729768 -16.729768 -2.7100485 -2.6494393 -1.2890561 -4.1916501 -16.729768 0 41100 -16.729768 -16.729768 -0.27096451 -0.14440103 0.11723441 -0.78572692 -16.729768 0 41200 -16.729768 -16.729768 -0.0043935402 -0.008778986 0.0080263762 -0.012428011 -16.729768 0 41300 -16.729768 -16.729768 -0.00064243234 -0.0011825619 -0.0015855233 0.0008407882 -16.729768 0 41400 -16.729768 -16.729768 -0.00027337467 -0.00057102282 -0.00019779664 -5.1304564e-05 -16.729768 0 41500 -16.729768 -16.729768 -0.00025705453 -0.00047282681 -0.00026937202 -2.8964761e-05 -16.729768 0 41600 -16.729768 -16.729768 -1.5115004e-06 0.00034541502 -0.0003090201 -4.0929423e-05 -16.729768 0 41700 -16.729768 -16.729768 1.806493e-06 1.5589352e-05 -4.969171e-06 -5.2007019e-06 -16.729768 0 41800 -16.729768 -16.729768 5.4195217e-08 1.8795538e-08 8.9048793e-08 5.4741321e-08 -16.729768 0 41846 -16.729768 -16.729768 -3.8839746e-10 -1.9772505e-10 2.9227574e-10 -1.2597431e-09 -16.729768 0 Loop time of 2.21711 on 1 procs for 951 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 = -16.7295563313 -16.7297684361 -16.7297684361 Force two-norm initial, final = 0.088649 1.04096e-12 Force max component initial, final = 0.0637908 7.40924e-13 Final line search alpha, max atom move = 1 7.40924e-13 Iterations, force evaluations = 951 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8488 | 1.8488 | 1.8488 | 0.0 | 83.39 Neigh | 0.013879 | 0.013879 | 0.013879 | 0.0 | 0.63 Comm | 0.093827 | 0.093827 | 0.093827 | 0.0 | 4.23 Output | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.02 Modify | 0.001785 | 0.001785 | 0.001785 | 0.0 | 0.08 Other | | 0.2583 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 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 : 41846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41846 -16.732636 -16.732636 -23.974807 71.947378 -79.991629 -63.880171 -16.732636 0 41900 -16.732716 -16.732716 -2.2906233 -3.7364118 -1.1646727 -1.9707854 -16.732716 0 42000 -16.732717 -16.732717 -0.08601323 0.04749168 -0.18528725 -0.12024412 -16.732717 0 42100 -16.732717 -16.732717 9.3215411e-05 -0.00066362379 -0.0010838934 0.0020271635 -16.732717 0 42200 -16.732717 -16.732717 -1.360631e-08 -1.0532033e-06 4.2540653e-07 5.8697789e-07 -16.732717 0 42300 -16.732717 -16.732717 9.7032467e-06 -4.9681293e-06 2.3580526e-05 1.0497343e-05 -16.732717 0 42400 -16.732717 -16.732717 7.3478622e-07 1.6109831e-06 -1.4956859e-07 7.4294414e-07 -16.732717 0 42500 -16.732717 -16.732717 8.1867762e-09 7.6102538e-10 1.6202019e-08 7.5972845e-09 -16.732717 0 42576 -16.732717 -16.732717 1.8454889e-09 3.8944436e-10 2.419078e-09 2.7279445e-09 -16.732717 0 Loop time of 1.9618 on 1 procs for 730 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 = -16.732635596 -16.7327173043 -16.7327173043 Force two-norm initial, final = 0.0749569 2.2157e-12 Force max component initial, final = 0.047036 1.60412e-12 Final line search alpha, max atom move = 1 1.60412e-12 Iterations, force evaluations = 730 1459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.582 | 1.582 | 1.582 | 0.0 | 80.64 Neigh | 0.0051389 | 0.0051389 | 0.0051389 | 0.0 | 0.26 Comm | 0.12337 | 0.12337 | 0.12337 | 0.0 | 6.29 Output | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.02 Modify | 0.0013788 | 0.0013788 | 0.0013788 | 0.0 | 0.07 Other | | 0.2496 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 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 : 42576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42576 -16.732063 -16.732063 5.4825579 80.716155 -78.699896 14.431415 -16.732063 0 42600 -16.732079 -16.732079 0.30942688 0.57064465 0.38718696 -0.029550955 -16.732079 0 42700 -16.732079 -16.732079 0.013460991 0.05019211 0.042483827 -0.052292963 -16.732079 0 42800 -16.732079 -16.732079 0.0019144065 0.0025603257 0.0018769814 0.0013059123 -16.732079 0 42845 -16.732079 -16.732079 -6.3709813e-05 0.00013843169 -0.00026125143 -6.8309703e-05 -16.732079 0 Loop time of 0.578369 on 1 procs for 269 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 = -16.7320634784 -16.7320794971 -16.7320794971 Force two-norm initial, final = 0.0669012 2.91764e-07 Force max component initial, final = 0.0474569 1.53648e-07 Final line search alpha, max atom move = 1 1.53648e-07 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49397 | 0.49397 | 0.49397 | 0.0 | 85.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023117 | 0.023117 | 0.023117 | 0.0 | 4.00 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.04 Modify | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.07 Other | | 0.06066 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 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 : 42845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42845 -16.726662 -16.726662 45.175465 84.192081 -69.935735 121.27005 -16.726662 0 42900 -16.726899 -16.726899 -0.48341296 -4.4097588 0.51602446 2.4434954 -16.726899 0 43000 -16.726904 -16.726904 -0.0097867761 0.021293861 0.031367782 -0.082021972 -16.726904 0 43100 -16.726904 -16.726904 0.0035529123 -0.0093811999 0.010412414 0.0096275227 -16.726904 0 43200 -16.726904 -16.726904 2.9622601e-07 4.1578501e-06 -3.0681193e-06 -2.0105283e-07 -16.726904 0 Loop time of 0.899113 on 1 procs for 355 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7266618983 -16.7269042719 -16.7269042719 Force two-norm initial, final = 0.0998509 7.32334e-08 Force max component initial, final = 0.0713022 1.81505e-08 Final line search alpha, max atom move = 0.5 9.07523e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74039 | 0.74039 | 0.74039 | 0.0 | 82.35 Neigh | 0.021852 | 0.021852 | 0.021852 | 0.0 | 2.43 Comm | 0.031642 | 0.031642 | 0.031642 | 0.0 | 3.52 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.06 Other | | 0.1045 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63210 ave 63210 max 63210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63210 Ave neighs/atom = 544.914 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 : 43200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43200 -16.716551 -16.716551 86.111728 78.325785 -55.680852 235.69025 -16.716551 0 43300 -16.717378 -16.717378 0.36351576 -0.52763266 1.9665841 -0.3484041 -16.717378 0 43400 -16.71738 -16.71738 0.017238514 0.54523946 0.16853106 -0.66205497 -16.71738 0 43500 -16.717381 -16.717381 0.02462582 0.079667805 -0.23493311 0.22914276 -16.717381 0 43600 -16.717381 -16.717381 0.042565871 0.050971946 0.093115851 -0.016390183 -16.717381 0 43700 -16.717381 -16.717381 0.0020478506 -0.012750238 3.2244028e-05 0.018861546 -16.717381 0 43800 -16.717381 -16.717381 -0.0022758876 -0.0024286381 -0.0026704396 -0.001728585 -16.717381 0 43802 -16.717381 -16.717381 0.0022762133 0.0016759182 0.0038219927 0.0013307289 -16.717381 0 Loop time of 1.21314 on 1 procs for 602 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 = -16.7165514838 -16.7173805998 -16.7173805998 Force two-norm initial, final = 0.158692 2.67753e-06 Force max component initial, final = 0.138603 2.24884e-06 Final line search alpha, max atom move = 1 2.24884e-06 Iterations, force evaluations = 602 1203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96107 | 0.96107 | 0.96107 | 0.0 | 79.22 Neigh | 0.069257 | 0.069257 | 0.069257 | 0.0 | 5.71 Comm | 0.05165 | 0.05165 | 0.05165 | 0.0 | 4.26 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.03 Modify | 0.0010722 | 0.0010722 | 0.0010722 | 0.0 | 0.09 Other | | 0.1298 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63090 ave 63090 max 63090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63090 Ave neighs/atom = 543.879 Neighbor list builds = 31 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 : 43802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43802 -16.703242 -16.703242 118.72446 63.696205 -39.618321 332.09549 -16.703242 0 43900 -16.704763 -16.704763 -0.43725475 -0.70699523 -0.23438794 -0.37038107 -16.704763 0 44000 -16.704769 -16.704769 0.037599177 0.051331044 -0.23026555 0.29173204 -16.704769 0 44100 -16.704769 -16.704769 0.0019563945 0.0023300288 0.0032347105 0.00030444427 -16.704769 0 44200 -16.704769 -16.704769 0.00035320102 0.00094163971 -0.00089410228 0.0010120656 -16.704769 0 44300 -16.704769 -16.704769 -3.0138341e-07 6.673777e-06 -4.8998458e-06 -2.6780814e-06 -16.704769 0 44400 -16.704769 -16.704769 -9.5129034e-09 4.8809389e-08 -8.0172031e-08 2.8239316e-09 -16.704769 0 44428 -16.704769 -16.704769 5.2938621e-08 2.2883544e-07 -7.2651097e-08 2.6315225e-09 -16.704769 0 Loop time of 1.79677 on 1 procs for 626 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 = -16.7032422879 -16.7047685209 -16.7047685209 Force two-norm initial, final = 0.21316 1.41634e-10 Force max component initial, final = 0.195367 1.34694e-10 Final line search alpha, max atom move = 1 1.34694e-10 Iterations, force evaluations = 626 1251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4305 | 1.4305 | 1.4305 | 0.0 | 79.61 Neigh | 0.040904 | 0.040904 | 0.040904 | 0.0 | 2.28 Comm | 0.064004 | 0.064004 | 0.064004 | 0.0 | 3.56 Output | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.03 Modify | 0.0013225 | 0.0013225 | 0.0013225 | 0.0 | 0.07 Other | | 0.2596 | | | 14.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63066 ave 63066 max 63066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63066 Ave neighs/atom = 543.672 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 : 44428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44428 -16.688714 -16.688714 134.88757 44.247478 -25.739366 386.15461 -16.688714 0 44500 -16.690672 -16.690672 -1.3067042 0.48071177 0.52964433 -4.9304688 -16.690672 0 44600 -16.690692 -16.690692 -0.16513752 0.042303347 0.3372842 -0.87500011 -16.690692 0 44700 -16.690693 -16.690693 -0.37466223 -1.0572549 -0.39261887 0.32588706 -16.690693 0 44800 -16.690693 -16.690693 -0.011353541 -0.0098126164 0.0052312807 -0.029479287 -16.690693 0 44882 -16.690693 -16.690693 0.00023043206 0.00015319369 0.00021746691 0.00032063559 -16.690693 0 Loop time of 0.901577 on 1 procs for 454 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 = -16.6887138383 -16.6906930662 -16.6906930662 Force two-norm initial, final = 0.244193 6.50352e-07 Force max component initial, final = 0.227285 1.887e-07 Final line search alpha, max atom move = 0.5 9.43499e-08 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72434 | 0.72434 | 0.72434 | 0.0 | 80.34 Neigh | 0.024267 | 0.024267 | 0.024267 | 0.0 | 2.69 Comm | 0.048653 | 0.048653 | 0.048653 | 0.0 | 5.40 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.03 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.09 Other | | 0.1033 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63066 ave 63066 max 63066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63066 Ave neighs/atom = 543.672 Neighbor list builds = 19 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44882 -16.674431 -16.674431 139.55217 27.324914 -14.998726 406.33032 -16.674431 0 44900 -16.676316 -16.676316 -33.535017 -2.5630051 -65.224522 -32.817523 -16.676316 0 45000 -16.676531 -16.676531 -0.2234394 -0.25101183 -0.089725365 -0.32958101 -16.676531 0 45100 -16.676535 -16.676535 -0.035423155 0.12671059 -0.12135358 -0.11162647 -16.676535 0 45200 -16.676535 -16.676535 -0.0097239143 -0.017477439 0.00074500617 -0.01243931 -16.676535 0 45300 -16.676535 -16.676535 -0.0015842825 -0.0020799688 -0.0021039831 -0.00056889548 -16.676535 0 45400 -16.676535 -16.676535 4.6839011e-07 2.3938282e-06 8.43095e-07 -1.8317529e-06 -16.676535 0 45483 -16.676535 -16.676535 -4.8841777e-09 -1.5340215e-08 3.2542469e-08 -3.1854787e-08 -16.676535 0 Loop time of 1.57251 on 1 procs for 601 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 = -16.6744305275 -16.6765350052 -16.6765350052 Force two-norm initial, final = 0.255136 2.86414e-11 Force max component initial, final = 0.239302 1.91771e-11 Final line search alpha, max atom move = 1 1.91771e-11 Iterations, force evaluations = 601 1201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2364 | 1.2364 | 1.2364 | 0.0 | 78.63 Neigh | 0.033329 | 0.033329 | 0.033329 | 0.0 | 2.12 Comm | 0.051406 | 0.051406 | 0.051406 | 0.0 | 3.27 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.02 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.06 Other | | 0.2502 | | | 15.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63026 ave 63026 max 63026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63026 Ave neighs/atom = 543.328 Neighbor list builds = 29 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45483 -16.661233 -16.661233 130.58191 7.7245945 -8.3605935 392.38174 -16.661233 0 45500 -16.662906 -16.662906 -18.900964 15.968246 -57.569289 -15.101849 -16.662906 0 45600 -16.66317 -16.66317 8.2472562 -0.13523081 12.909151 11.967848 -16.66317 0 45700 -16.663172 -16.663172 0.026308896 0.082241527 0.0096259396 -0.012940778 -16.663172 0 45800 -16.663172 -16.663172 -0.026978976 0.21764884 -0.095130174 -0.2034556 -16.663172 0 45900 -16.663172 -16.663172 0.067702485 0.059307242 0.075214044 0.068586168 -16.663172 0 46000 -16.663172 -16.663172 0.0043133535 0.0045938758 0.0035790632 0.0047671214 -16.663172 0 46100 -16.663172 -16.663172 0.0019493119 0.0025760571 0.00098303046 0.0022888483 -16.663172 0 46196 -16.663172 -16.663172 1.2736797e-07 -1.0290864e-06 -6.4090044e-06 7.8201947e-06 -16.663172 0 Loop time of 2.07656 on 1 procs for 713 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6612329811 -16.6631716188 -16.6631716188 Force two-norm initial, final = 0.245672 6.15704e-08 Force max component initial, final = 0.231236 1.22901e-08 Final line search alpha, max atom move = 0.5 6.14505e-09 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7113 | 1.7113 | 1.7113 | 0.0 | 82.41 Neigh | 0.035837 | 0.035837 | 0.035837 | 0.0 | 1.73 Comm | 0.061587 | 0.061587 | 0.061587 | 0.0 | 2.97 Output | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.02 Modify | 0.0012341 | 0.0012341 | 0.0012341 | 0.0 | 0.06 Other | | 0.2662 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 Neighbor list builds = 25 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46196 -16.649424 -16.649424 120.22144 -0.81302749 -3.8385331 365.31587 -16.649424 0 46200 -16.650194 -16.650194 -373.1126 -513.15355 -532.37448 -73.809771 -16.650194 0 46300 -16.651078 -16.651078 -2.7832601 -8.4529543 2.586816 -2.4836419 -16.651078 0 46400 -16.651082 -16.651082 -0.014563117 -0.023569698 0.26940261 -0.28952227 -16.651082 0 46500 -16.651082 -16.651082 -0.053343675 -0.042346772 -0.060503238 -0.057181014 -16.651082 0 46600 -16.651082 -16.651082 -0.0038164827 -0.0040334731 -0.0029236394 -0.0044923355 -16.651082 0 46673 -16.651082 -16.651082 7.6257628e-05 7.2317374e-05 6.9665853e-05 8.6789659e-05 -16.651082 0 Loop time of 1.73579 on 1 procs for 477 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 = -16.6494235961 -16.6510820369 -16.6510820369 Force two-norm initial, final = 0.228291 8.29769e-08 Force max component initial, final = 0.215421 5.11769e-08 Final line search alpha, max atom move = 1 5.11769e-08 Iterations, force evaluations = 477 953 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3664 | 1.3664 | 1.3664 | 0.0 | 78.72 Neigh | 0.074162 | 0.074162 | 0.074162 | 0.0 | 4.27 Comm | 0.078156 | 0.078156 | 0.078156 | 0.0 | 4.50 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.01 Modify | 0.00092888 | 0.00092888 | 0.00092888 | 0.0 | 0.05 Other | | 0.2159 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62898 ave 62898 max 62898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62898 Ave neighs/atom = 542.224 Neighbor list builds = 21 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 : 46673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46673 -16.639138 -16.639138 107.09876 -7.1957021 -1.3555959 329.84758 -16.639138 0 46700 -16.640346 -16.640346 -44.691511 -6.558471 -79.724826 -47.791237 -16.640346 0 46800 -16.640473 -16.640473 0.56596058 -0.75511466 1.3290596 1.1239368 -16.640473 0 46900 -16.640473 -16.640473 0.0027491727 0.034735887 0.03166531 -0.058153678 -16.640473 0 47000 -16.640473 -16.640473 -0.01299756 -0.020997099 -0.008772018 -0.009223563 -16.640473 0 47100 -16.640473 -16.640473 3.9487994e-05 8.5323209e-05 0.0001278302 -9.4689422e-05 -16.640473 0 47200 -16.640473 -16.640473 -4.9989807e-07 5.8837527e-07 -2.0101835e-05 1.8013765e-05 -16.640473 0 47300 -16.640473 -16.640473 4.8869006e-06 6.1910493e-06 6.5126899e-06 1.9569625e-06 -16.640473 0 47400 -16.640473 -16.640473 7.6023432e-09 1.7575085e-08 2.0578634e-08 -1.5346689e-08 -16.640473 0 47428 -16.640473 -16.640473 -1.6832906e-08 -1.693436e-08 -1.5606342e-08 -1.7958015e-08 -16.640473 0 Loop time of 2.29719 on 1 procs for 755 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 = -16.6391378422 -16.6404733942 -16.6404733942 Force two-norm initial, final = 0.205766 1.92772e-11 Force max component initial, final = 0.194624 1.05958e-11 Final line search alpha, max atom move = 1 1.05958e-11 Iterations, force evaluations = 755 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8383 | 1.8383 | 1.8383 | 0.0 | 80.02 Neigh | 0.076555 | 0.076555 | 0.076555 | 0.0 | 3.33 Comm | 0.09377 | 0.09377 | 0.09377 | 0.0 | 4.08 Output | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.02 Modify | 0.0013447 | 0.0013447 | 0.0013447 | 0.0 | 0.06 Other | | 0.2868 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62898 ave 62898 max 62898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62898 Ave neighs/atom = 542.224 Neighbor list builds = 29 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47428 -16.630371 -16.630371 91.362431 -11.306605 -0.18866971 285.58257 -16.630371 0 47500 -16.631371 -16.631371 -3.1339341 -4.8165775 -2.9626879 -1.6225368 -16.631371 0 47600 -16.631384 -16.631384 0.24467642 0.22342231 0.62697558 -0.11636863 -16.631384 0 47700 -16.631384 -16.631384 0.011879352 0.060092095 -0.12378729 0.099333252 -16.631384 0 47800 -16.631385 -16.631385 0.1461603 0.33692831 0.04165432 0.059898267 -16.631385 0 47900 -16.631385 -16.631385 0.062716864 0.15375948 -0.022673153 0.057064261 -16.631385 0 48000 -16.631385 -16.631385 0.0022915979 0.0043985333 -0.00059251226 0.0030687727 -16.631385 0 48100 -16.631385 -16.631385 6.9379479e-05 4.9142241e-05 -4.8116892e-05 0.00020711309 -16.631385 0 48134 -16.631385 -16.631385 3.0116595e-07 -2.2635704e-06 -1.1436042e-06 4.3106724e-06 -16.631385 0 Loop time of 2.28928 on 1 procs for 706 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 = -16.6303711301 -16.6313845269 -16.6313845269 Force two-norm initial, final = 0.178156 5.9062e-08 Force max component initial, final = 0.1686 1.54329e-08 Final line search alpha, max atom move = 0.5 7.71645e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8275 | 1.8275 | 1.8275 | 0.0 | 79.83 Neigh | 0.041583 | 0.041583 | 0.041583 | 0.0 | 1.82 Comm | 0.12421 | 0.12421 | 0.12421 | 0.0 | 5.43 Output | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.02 Modify | 0.0013804 | 0.0013804 | 0.0013804 | 0.0 | 0.06 Other | | 0.2941 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 23 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 : 48134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48134 -16.623031 -16.623031 75.915742 -13.780085 0.51469537 241.01261 -16.623031 0 48200 -16.623754 -16.623754 4.5376923 -6.1050886 9.6798866 10.038279 -16.623754 0 48300 -16.623762 -16.623762 0.10710984 -0.44040578 -0.01270465 0.77443996 -16.623762 0 48400 -16.623762 -16.623762 0.0087205584 -0.012019209 0.0035463957 0.034634488 -16.623762 0 48500 -16.623762 -16.623762 0.012646204 0.021750712 0.022243865 -0.0060559643 -16.623762 0 48600 -16.623762 -16.623762 -2.2910536e-05 0.00026632304 -0.00032495839 -1.0096267e-05 -16.623762 0 48700 -16.623762 -16.623762 -5.702628e-08 -8.492029e-08 -1.6097638e-07 7.4817832e-08 -16.623762 0 48800 -16.623762 -16.623762 -1.3641956e-09 -1.1139439e-09 -2.1896478e-09 -7.8899498e-10 -16.623762 0 48833 -16.623762 -16.623762 1.3010344e-10 1.4396535e-10 3.1205838e-10 -6.5713413e-11 -16.623762 0 Loop time of 1.76199 on 1 procs for 699 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 = -16.6230310046 -16.6237624802 -16.6237624802 Force two-norm initial, final = 0.150398 4.22887e-13 Force max component initial, final = 0.142358 1.84393e-13 Final line search alpha, max atom move = 1 1.84393e-13 Iterations, force evaluations = 699 1397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4278 | 1.4278 | 1.4278 | 0.0 | 81.03 Neigh | 0.030274 | 0.030274 | 0.030274 | 0.0 | 1.72 Comm | 0.081749 | 0.081749 | 0.081749 | 0.0 | 4.64 Output | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.02 Modify | 0.0010977 | 0.0010977 | 0.0010977 | 0.0 | 0.06 Other | | 0.2207 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48833 -16.617038 -16.617038 61.114679 -14.580373 0.23597361 197.68844 -16.617038 0 48900 -16.617528 -16.617528 -0.15191225 2.7981797 -2.6093851 -0.64453131 -16.617528 0 49000 -16.617536 -16.617536 -0.32974164 -0.60437146 -0.32398991 -0.060863563 -16.617536 0 49100 -16.617536 -16.617536 -0.051451713 -0.073524255 -0.12919356 0.048362675 -16.617536 0 49200 -16.617536 -16.617536 0.036263223 0.028504978 0.07355438 0.0067303103 -16.617536 0 49300 -16.617536 -16.617536 0.030541133 0.0034242451 0.051736612 0.036462543 -16.617536 0 49400 -16.617536 -16.617536 -0.0024296668 0.014736304 -0.0088172877 -0.013208017 -16.617536 0 49500 -16.617536 -16.617536 -0.0050270418 -0.0085059097 -0.0012750477 -0.0053001682 -16.617536 0 49600 -16.617536 -16.617536 -0.00029291005 -0.00056078535 -0.00018214641 -0.00013579839 -16.617536 0 49700 -16.617536 -16.617536 -6.7733605e-05 -5.0501407e-06 -0.00042833337 0.0002301827 -16.617536 0 49800 -16.617536 -16.617536 -0.00017263103 0.00010943806 -0.00047428072 -0.00015305041 -16.617536 0 49900 -16.617536 -16.617536 4.0380143e-06 3.5574604e-06 -3.3606479e-05 4.2163062e-05 -16.617536 0 50000 -16.617536 -16.617536 -5.222937e-07 5.9349295e-06 2.2546145e-06 -9.7564251e-06 -16.617536 0 50008 -16.617536 -16.617536 1.0208468e-06 -1.7462332e-05 2.832178e-06 1.7692695e-05 -16.617536 0 Loop time of 2.94957 on 1 procs for 1175 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 = -16.6170379215 -16.6175363867 -16.6175363867 Force two-norm initial, final = 0.123418 1.56185e-08 Force max component initial, final = 0.116819 1.0455e-08 Final line search alpha, max atom move = 1 1.0455e-08 Iterations, force evaluations = 1175 2347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4749 | 2.4749 | 2.4749 | 0.0 | 83.91 Neigh | 0.016868 | 0.016868 | 0.016868 | 0.0 | 0.57 Comm | 0.16709 | 0.16709 | 0.16709 | 0.0 | 5.66 Output | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.02 Modify | 0.0020778 | 0.0020778 | 0.0020778 | 0.0 | 0.07 Other | | 0.2881 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50008 -16.61232 -16.61232 47.983948 -12.86485 0.71838393 156.09831 -16.61232 0 50100 -16.61263 -16.61263 3.720645 6.326161 -0.73650616 5.5722803 -16.61263 0 50200 -16.612635 -16.612635 -0.2207445 -2.1414061 0.19730991 1.2818627 -16.612635 0 50300 -16.612635 -16.612635 0.00034549888 0.060157869 -0.15037915 0.091257775 -16.612635 0 50400 -16.612635 -16.612635 -0.015505234 -0.018255585 -0.017987165 -0.010272952 -16.612635 0 50500 -16.612635 -16.612635 -0.0015904051 -0.00083304971 -0.0077468297 0.0038086641 -16.612635 0 50515 -16.612635 -16.612635 0.0013818777 0.0010585368 0.0017610089 0.0013260874 -16.612635 0 Loop time of 0.965247 on 1 procs for 507 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 = -16.6123197943 -16.6126348537 -16.6126348537 Force two-norm initial, final = 0.0974673 1.74938e-06 Force max component initial, final = 0.0922753 1.04127e-06 Final line search alpha, max atom move = 1 1.04127e-06 Iterations, force evaluations = 507 1013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79582 | 0.79582 | 0.79582 | 0.0 | 82.45 Neigh | 0.0082462 | 0.0082462 | 0.0082462 | 0.0 | 0.85 Comm | 0.051671 | 0.051671 | 0.051671 | 0.0 | 5.35 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.08 Other | | 0.1085 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50515 -16.608803 -16.608803 35.857185 -9.4046671 0.58374933 116.39247 -16.608803 0 50600 -16.60898 -16.60898 -0.24572051 -0.90227683 -0.15731562 0.32243092 -16.60898 0 50700 -16.60898 -16.60898 -0.050793599 -0.075597814 0.022285097 -0.099068082 -16.60898 0 50800 -16.60898 -16.60898 0.042667705 0.048108421 -0.064474707 0.1443694 -16.60898 0 50900 -16.60898 -16.60898 -0.004677471 -0.0036958763 -0.006842767 -0.0034937699 -16.60898 0 51000 -16.60898 -16.60898 0.00071762354 0.00045453075 0.00072682501 0.00097151487 -16.60898 0 51012 -16.60898 -16.60898 -0.00049592969 -0.00036096222 -0.0012614633 0.00013463649 -16.60898 0 Loop time of 1.54522 on 1 procs for 497 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 = -16.6088030436 -16.6089804066 -16.6089804066 Force two-norm initial, final = 0.0726266 8.15209e-07 Force max component initial, final = 0.0688237 7.46062e-07 Final line search alpha, max atom move = 1 7.46062e-07 Iterations, force evaluations = 497 993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2973 | 1.2973 | 1.2973 | 0.0 | 83.96 Neigh | 0.0073502 | 0.0073502 | 0.0073502 | 0.0 | 0.48 Comm | 0.065287 | 0.065287 | 0.065287 | 0.0 | 4.23 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.02 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.05 Other | | 0.1741 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 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 : 51012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51012 -16.606444 -16.606444 22.989086 -7.5983843 0.64475705 75.920884 -16.606444 0 51100 -16.606523 -16.606523 -0.3344704 0.13389245 0.38655441 -1.5238581 -16.606523 0 51200 -16.606523 -16.606523 -0.027115034 -0.097746824 -0.0027983589 0.019200081 -16.606523 0 51300 -16.606523 -16.606523 -0.0053351817 -0.011287618 -0.010459092 0.0057411648 -16.606523 0 51367 -16.606523 -16.606523 -3.1198644e-07 7.2841875e-05 -5.0235065e-05 -2.3542769e-05 -16.606523 0 Loop time of 1.10256 on 1 procs for 355 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.606443778 -16.6065230969 -16.6065230969 Force two-norm initial, final = 0.0475439 1.25438e-07 Force max component initial, final = 0.0449026 4.30884e-08 Final line search alpha, max atom move = 0.5 2.15442e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87151 | 0.87151 | 0.87151 | 0.0 | 79.04 Neigh | 0.012944 | 0.012944 | 0.012944 | 0.0 | 1.17 Comm | 0.086531 | 0.086531 | 0.086531 | 0.0 | 7.85 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.06 Other | | 0.1308 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 51367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51367 -16.605205 -16.605205 12.275867 -3.9488033 0.27003367 40.506372 -16.605205 0 51400 -16.605227 -16.605227 -0.9262083 -4.4986641 -1.0551261 2.7751654 -16.605227 0 51500 -16.605227 -16.605227 -0.33140658 -0.13502949 -0.4262443 -0.43294594 -16.605227 0 51600 -16.605227 -16.605227 -0.0083459775 -0.0052289689 -0.0086882661 -0.011120697 -16.605227 0 51636 -16.605227 -16.605227 -0.00067601003 -0.00013797753 -0.0013492886 -0.00054076401 -16.605227 0 Loop time of 1.09265 on 1 procs for 269 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 = -16.6052049781 -16.6052274186 -16.6052274186 Force two-norm initial, final = 0.0253188 2.96958e-06 Force max component initial, final = 0.0239606 7.98197e-07 Final line search alpha, max atom move = 1 7.98197e-07 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85711 | 0.85711 | 0.85711 | 0.0 | 78.44 Neigh | 0.027816 | 0.027816 | 0.027816 | 0.0 | 2.55 Comm | 0.052894 | 0.052894 | 0.052894 | 0.0 | 4.84 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.05 Other | | 0.1541 | | | 14.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51636 -16.605068 -16.605068 1.5347894 0.96644591 -1.3978969 5.0358191 -16.605068 0 51700 -16.605068 -16.605068 -0.08034947 -0.051010136 -0.09195076 -0.098087513 -16.605068 0 51800 -16.605068 -16.605068 3.5805692e-05 -0.00026584433 0.00012424046 0.00024902095 -16.605068 0 51900 -16.605068 -16.605068 -1.7043521e-07 2.0248563e-06 1.7990731e-06 -4.335235e-06 -16.605068 0 52000 -16.605068 -16.605068 -2.5214112e-08 1.551694e-08 3.1064045e-08 -1.2222332e-07 -16.605068 0 52041 -16.605068 -16.605068 1.337803e-08 4.2540697e-08 -3.2363124e-08 2.9956516e-08 -16.605068 0 Loop time of 0.970483 on 1 procs for 405 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 = -16.605067552 -16.6050679054 -16.6050679054 Force two-norm initial, final = 0.00328914 3.95177e-11 Force max component initial, final = 0.00297906 2.51661e-11 Final line search alpha, max atom move = 1 2.51661e-11 Iterations, force evaluations = 405 809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82637 | 0.82637 | 0.82637 | 0.0 | 85.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036744 | 0.036744 | 0.036744 | 0.0 | 3.79 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.03 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.07 Other | | 0.1064 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 52041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52041 -16.606021 -16.606021 -9.1063568 2.5858376 -0.14429444 -29.760614 -16.606021 0 52100 -16.606033 -16.606033 0.33216826 -0.85248063 1.4547159 0.39426952 -16.606033 0 52200 -16.606034 -16.606034 0.064131203 0.052020795 0.12628818 0.014084633 -16.606034 0 52300 -16.606034 -16.606034 -0.032458465 -0.060063044 -0.012542616 -0.024769735 -16.606034 0 52400 -16.606034 -16.606034 0.0092559499 0.0032034343 0.027980466 -0.003416051 -16.606034 0 52500 -16.606034 -16.606034 0.0024530188 0.001101832 0.0034297388 0.0028274855 -16.606034 0 52600 -16.606034 -16.606034 0.00037333524 -0.00034206948 0.0002090782 0.001252997 -16.606034 0 52700 -16.606034 -16.606034 6.2163306e-06 2.5363879e-05 -1.6346007e-05 9.6311196e-06 -16.606034 0 52800 -16.606034 -16.606034 3.1166142e-07 5.5745755e-06 -4.0883746e-06 -5.5121672e-07 -16.606034 0 52900 -16.606034 -16.606034 -1.0675199e-09 -2.3388657e-08 1.5202297e-08 4.9838002e-09 -16.606034 0 52952 -16.606034 -16.606034 -1.339389e-08 1.007214e-08 -3.7321862e-08 -1.2931947e-08 -16.606034 0 Loop time of 2.35908 on 1 procs for 911 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 = -16.6060211601 -16.6060335884 -16.6060335884 Force two-norm initial, final = 0.018569 2.4212e-11 Force max component initial, final = 0.0176058 2.20776e-11 Final line search alpha, max atom move = 1 2.20776e-11 Iterations, force evaluations = 911 1821 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9643 | 1.9643 | 1.9643 | 0.0 | 83.27 Neigh | 0.0051472 | 0.0051472 | 0.0051472 | 0.0 | 0.22 Comm | 0.11118 | 0.11118 | 0.11118 | 0.0 | 4.71 Output | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.03 Modify | 0.001775 | 0.001775 | 0.001775 | 0.0 | 0.08 Other | | 0.276 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52952 -16.608089 -16.608089 -19.817278 4.839089 -1.0923692 -63.198552 -16.608089 0 53000 -16.608143 -16.608143 -2.8336966 0.59092688 -4.4910442 -4.6009724 -16.608143 0 53100 -16.608146 -16.608146 0.25070199 2.2001386 -0.69489363 -0.75313899 -16.608146 0 53200 -16.608147 -16.608147 -0.0097605114 0.058183677 0.13876156 -0.22622677 -16.608147 0 53300 -16.608147 -16.608147 -0.078032964 -0.18036777 0.1251109 -0.17884202 -16.608147 0 53400 -16.608147 -16.608147 -0.00025769169 -0.0019928531 -0.0024553224 0.0036751004 -16.608147 0 53500 -16.608147 -16.608147 -0.00074638082 -0.00064690239 0.00032196086 -0.0019142009 -16.608147 0 53520 -16.608147 -16.608147 0.0005617419 0.0012870546 0.00051313728 -0.00011496614 -16.608147 0 Loop time of 1.16975 on 1 procs for 568 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 = -16.6080885548 -16.6081465708 -16.6081465708 Force two-norm initial, final = 0.0394495 9.45195e-07 Force max component initial, final = 0.0373847 7.61243e-07 Final line search alpha, max atom move = 1 7.61243e-07 Iterations, force evaluations = 568 1135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94922 | 0.94922 | 0.94922 | 0.0 | 81.15 Neigh | 0.0093951 | 0.0093951 | 0.0093951 | 0.0 | 0.80 Comm | 0.046412 | 0.046412 | 0.046412 | 0.0 | 3.97 Output | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.03 Modify | 0.00095463 | 0.00095463 | 0.00095463 | 0.0 | 0.08 Other | | 0.1634 | | | 13.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 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 : 53520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53520 -16.611312 -16.611312 -29.797142 8.281427 -1.0625506 -96.610303 -16.611312 0 53600 -16.611444 -16.611444 -5.0344095 -2.6651824 -4.8113588 -7.6266871 -16.611444 0 53700 -16.611449 -16.611449 -0.36310469 -1.704207 0.13002823 0.48486471 -16.611449 0 53800 -16.61145 -16.61145 -0.035092066 -0.67250212 -0.11365416 0.68088008 -16.61145 0 53900 -16.61145 -16.61145 -0.21744245 -0.23936264 -0.27879799 -0.13416671 -16.61145 0 54000 -16.61145 -16.61145 0.00043123321 0.00041198887 0.00054850884 0.0003332019 -16.61145 0 54100 -16.61145 -16.61145 9.5021375e-07 1.2495301e-06 4.3847373e-07 1.1626375e-06 -16.61145 0 54125 -16.61145 -16.61145 -2.2505787e-07 -7.6248315e-06 3.6943194e-06 3.2553384e-06 -16.61145 0 Loop time of 1.67856 on 1 procs for 605 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6113121557 -16.6114496621 -16.6114496621 Force two-norm initial, final = 0.0603284 5.55968e-09 Force max component initial, final = 0.0571417 4.50885e-09 Final line search alpha, max atom move = 1 4.50885e-09 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3198 | 1.3198 | 1.3198 | 0.0 | 78.63 Neigh | 0.060708 | 0.060708 | 0.060708 | 0.0 | 3.62 Comm | 0.081365 | 0.081365 | 0.081365 | 0.0 | 4.85 Output | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.02 Modify | 0.013912 | 0.013912 | 0.013912 | 0.0 | 0.83 Other | | 0.2024 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 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 : 54125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54125 -16.615731 -16.615731 -40.443042 9.7867506 -0.76075715 -130.35512 -16.615731 0 54200 -16.615981 -16.615981 1.0120765 1.2401489 2.1950053 -0.39892468 -16.615981 0 54300 -16.615984 -16.615984 0.26759669 0.80863949 0.51560252 -0.52145194 -16.615984 0 54400 -16.615984 -16.615984 -0.00060073381 0.004430324 0.00810463 -0.014337155 -16.615984 0 54500 -16.615984 -16.615984 0.011255471 0.019514848 0.0030010169 0.011250547 -16.615984 0 54529 -16.615984 -16.615984 0.00038641269 0.00021527917 0.00046768377 0.00047627513 -16.615984 0 Loop time of 0.969497 on 1 procs for 404 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 = -16.6157307349 -16.6159837106 -16.6159837106 Force two-norm initial, final = 0.0813027 1.56614e-06 Force max component initial, final = 0.0770851 3.60058e-07 Final line search alpha, max atom move = 0.5 1.80029e-07 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74555 | 0.74555 | 0.74555 | 0.0 | 76.90 Neigh | 0.082238 | 0.082238 | 0.082238 | 0.0 | 8.48 Comm | 0.064658 | 0.064658 | 0.064658 | 0.0 | 6.67 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.07 Other | | 0.07618 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62955 ave 62955 max 62955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62955 Ave neighs/atom = 542.716 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 : 54529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54529 -16.621408 -16.621408 -50.253498 11.814106 0.081256838 -162.65586 -16.621408 0 54600 -16.621807 -16.621807 -1.4663898 -11.070884 -2.908821 9.5805352 -16.621807 0 54700 -16.621811 -16.621811 0.006460329 0.0079035356 0.026190049 -0.014712598 -16.621811 0 54800 -16.621811 -16.621811 -0.0014206248 -0.0011691272 -0.00082625358 -0.0022664935 -16.621811 0 54900 -16.621811 -16.621811 3.5028844e-06 8.7924699e-06 -2.30071e-07 1.9462544e-06 -16.621811 0 55000 -16.621811 -16.621811 1.3940497e-07 1.101516e-07 2.8823312e-07 1.9830201e-08 -16.621811 0 55091 -16.621811 -16.621811 -5.2274344e-09 -3.5107782e-09 -5.025637e-09 -7.1458881e-09 -16.621811 0 Loop time of 2.08152 on 1 procs for 562 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 = -16.6214079073 -16.6218111066 -16.6218111066 Force two-norm initial, final = 0.101482 1.19747e-11 Force max component initial, final = 0.0961598 4.22454e-12 Final line search alpha, max atom move = 1 4.22454e-12 Iterations, force evaluations = 562 1123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.616 | 1.616 | 1.616 | 0.0 | 77.64 Neigh | 0.044927 | 0.044927 | 0.044927 | 0.0 | 2.16 Comm | 0.085449 | 0.085449 | 0.085449 | 0.0 | 4.11 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.001117 | 0.001117 | 0.001117 | 0.0 | 0.05 Other | | 0.3337 | | | 16.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62955 ave 62955 max 62955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62955 Ave neighs/atom = 542.716 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 : 55091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55091 -16.628423 -16.628423 -61.327723 11.844816 -0.9012248 -194.92676 -16.628423 0 55100 -16.628844 -16.628844 -13.25022 -115.72211 15.406506 60.564942 -16.628844 0 55200 -16.62901 -16.62901 0.97103421 1.8107578 -0.39524707 1.4975919 -16.62901 0 55300 -16.629015 -16.629015 0.52252279 -0.48109292 0.48379334 1.5648679 -16.629015 0 55400 -16.629015 -16.629015 -0.012544241 -0.0061852477 -0.014112607 -0.017334868 -16.629015 0 55464 -16.629015 -16.629015 -5.716897e-06 -3.6843832e-07 -3.8950999e-06 -1.2887153e-05 -16.629015 0 Loop time of 0.973966 on 1 procs for 373 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 = -16.6284227385 -16.6290152079 -16.6290152079 Force two-norm initial, final = 0.121586 2.68565e-07 Force max component initial, final = 0.115199 5.02241e-08 Final line search alpha, max atom move = 0.5 2.51121e-08 Iterations, force evaluations = 373 745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79325 | 0.79325 | 0.79325 | 0.0 | 81.44 Neigh | 0.028529 | 0.028529 | 0.028529 | 0.0 | 2.93 Comm | 0.052712 | 0.052712 | 0.052712 | 0.0 | 5.41 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.06 Other | | 0.09871 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62925 ave 62925 max 62925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62925 Ave neighs/atom = 542.457 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 : 55464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55464 -16.636853 -16.636853 -71.768337 10.825 0.11764845 -226.24766 -16.636853 0 55500 -16.637618 -16.637618 15.964558 -2.0465452 22.497394 27.442825 -16.637618 0 55600 -16.637669 -16.637669 -0.14025481 0.29470025 -0.34404223 -0.37142246 -16.637669 0 55700 -16.637669 -16.637669 0.048761776 0.050980152 0.064293904 0.031011272 -16.637669 0 55800 -16.637669 -16.637669 -0.00034375924 -0.00015707171 0.0013122377 -0.0021864437 -16.637669 0 55831 -16.637669 -16.637669 0.0001714178 0.0002660878 0.00017124871 7.6916877e-05 -16.637669 0 Loop time of 1.11185 on 1 procs for 367 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 = -16.6368530761 -16.6376692034 -16.6376692034 Force two-norm initial, final = 0.141114 2.58749e-07 Force max component initial, final = 0.133654 1.57105e-07 Final line search alpha, max atom move = 1 1.57105e-07 Iterations, force evaluations = 367 733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86249 | 0.86249 | 0.86249 | 0.0 | 77.57 Neigh | 0.053589 | 0.053589 | 0.053589 | 0.0 | 4.82 Comm | 0.060439 | 0.060439 | 0.060439 | 0.0 | 5.44 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.06 Other | | 0.1345 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62909 ave 62909 max 62909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62909 Ave neighs/atom = 542.319 Neighbor list builds = 17 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55831 -16.646749 -16.646749 -82.715457 7.4838245 0.59294363 -256.22314 -16.646749 0 55900 -16.647792 -16.647792 -3.567786 -3.9233729 2.6223213 -9.4023064 -16.647792 0 56000 -16.647821 -16.647821 -0.99253261 -1.2413053 -1.9317401 0.19544755 -16.647821 0 56100 -16.647823 -16.647823 -0.036404136 0.0053638023 -0.18368297 0.069106762 -16.647823 0 56200 -16.647823 -16.647823 -0.018098349 0.013427668 -0.05759898 -0.010123736 -16.647823 0 56300 -16.647823 -16.647823 0.0014400782 0.0066969261 -0.0064897274 0.0041130359 -16.647823 0 56400 -16.647823 -16.647823 0.00025612761 0.00014457224 3.4807205e-05 0.00058900339 -16.647823 0 56500 -16.647823 -16.647823 6.0010294e-05 1.6991266e-05 9.3112527e-05 6.9927088e-05 -16.647823 0 56537 -16.647823 -16.647823 -6.9369113e-09 8.9949387e-08 1.7709899e-07 -2.8785911e-07 -16.647823 0 Loop time of 2.30669 on 1 procs for 706 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6467494002 -16.6478227288 -16.6478227288 Force two-norm initial, final = 0.159811 1.7597e-09 Force max component initial, final = 0.15129 3.71782e-10 Final line search alpha, max atom move = 0.5 1.85891e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7793 | 1.7793 | 1.7793 | 0.0 | 77.13 Neigh | 0.049871 | 0.049871 | 0.049871 | 0.0 | 2.16 Comm | 0.12498 | 0.12498 | 0.12498 | 0.0 | 5.42 Output | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.02 Modify | 0.0014122 | 0.0014122 | 0.0014122 | 0.0 | 0.06 Other | | 0.3507 | | | 15.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56537 -16.658132 -16.658132 -92.677933 2.7085765 2.2172834 -282.95966 -16.658132 0 56600 -16.659437 -16.659437 -25.35728 -53.156688 -28.717894 5.8027412 -16.659437 0 56700 -16.65947 -16.65947 -0.2760496 1.390499 -0.74568762 -1.4729602 -16.65947 0 56800 -16.659471 -16.659471 -0.041989409 -0.24941573 0.24637887 -0.12293136 -16.659471 0 56900 -16.659471 -16.659471 0.0050881593 0.012474118 0.0025636529 0.00022670731 -16.659471 0 57000 -16.659471 -16.659471 0.002570398 0.00018110437 0.00049610288 0.0070339868 -16.659471 0 57100 -16.659471 -16.659471 0.00099076848 0.00094381334 0.00095457144 0.0010739207 -16.659471 0 57200 -16.659471 -16.659471 0.00012215922 -0.00061193551 0.00098271439 -4.3012262e-06 -16.659471 0 57214 -16.659471 -16.659471 0.00013438246 0.00039792816 2.1950212e-05 -1.6730989e-05 -16.659471 0 Loop time of 1.8747 on 1 procs for 677 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6581319467 -16.6594711141 -16.6594711141 Force two-norm initial, final = 0.176586 2.42333e-07 Force max component initial, final = 0.166986 2.34672e-07 Final line search alpha, max atom move = 1 2.34672e-07 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4922 | 1.4922 | 1.4922 | 0.0 | 79.60 Neigh | 0.042662 | 0.042662 | 0.042662 | 0.0 | 2.28 Comm | 0.063332 | 0.063332 | 0.063332 | 0.0 | 3.38 Output | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.02 Modify | 0.0013208 | 0.0013208 | 0.0013208 | 0.0 | 0.07 Other | | 0.2748 | | | 14.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 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 : 57214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57214 -16.670884 -16.670884 -101.63612 -5.3750562 4.5878142 -304.12112 -16.670884 0 57300 -16.672454 -16.672454 -4.6610074 2.6271611 -10.75559 -5.8545928 -16.672454 0 57400 -16.672467 -16.672467 0.37689968 -0.48428903 0.69450076 0.92048731 -16.672467 0 57500 -16.672468 -16.672468 0.23148782 0.66752305 -0.24554356 0.27248396 -16.672468 0 57600 -16.672468 -16.672468 -0.068219005 0.167747 0.10772915 -0.48013316 -16.672468 0 57700 -16.672468 -16.672468 -0.00014169646 0.00056603497 -0.0010353263 4.4201887e-05 -16.672468 0 57800 -16.672468 -16.672468 -3.1551264e-07 -8.631519e-07 -5.8368118e-07 5.0029515e-07 -16.672468 0 57829 -16.672468 -16.672468 5.8064746e-07 5.6302495e-07 7.8488525e-07 3.9403217e-07 -16.672468 0 Loop time of 1.62254 on 1 procs for 615 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 = -16.6708842552 -16.6724678768 -16.6724678768 Force two-norm initial, final = 0.190014 6.83457e-10 Force max component initial, final = 0.179367 4.62655e-10 Final line search alpha, max atom move = 1 4.62655e-10 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2891 | 1.2891 | 1.2891 | 0.0 | 79.45 Neigh | 0.070279 | 0.070279 | 0.070279 | 0.0 | 4.33 Comm | 0.089495 | 0.089495 | 0.089495 | 0.0 | 5.52 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.02 Modify | 0.0012896 | 0.0012896 | 0.0012896 | 0.0 | 0.08 Other | | 0.1721 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63018 ave 63018 max 63018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63018 Ave neighs/atom = 543.259 Neighbor list builds = 21 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 : 57829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57829 -16.684683 -16.684683 -106.77852 -15.201015 9.6491307 -314.78367 -16.684683 0 57900 -16.686395 -16.686395 35.315286 4.8907949 30.649824 70.405239 -16.686395 0 58000 -16.686423 -16.686423 0.019326088 -0.12102572 -0.0099471673 0.18895115 -16.686423 0 58100 -16.686423 -16.686423 0.013119524 -0.075837066 0.0038193991 0.11137624 -16.686423 0 58200 -16.686423 -16.686423 -0.0026226117 -0.037095995 -7.573082e-05 0.029303891 -16.686423 0 58300 -16.686423 -16.686423 -0.0076569575 -0.011395965 -0.010116364 -0.0014585432 -16.686423 0 58400 -16.686423 -16.686423 -5.9562346e-05 0.00028147092 -0.00029707315 -0.00016308481 -16.686423 0 58406 -16.686423 -16.686423 -1.6779711e-05 1.8466066e-05 -4.3108642e-05 -2.5696555e-05 -16.686423 0 Loop time of 1.80539 on 1 procs for 577 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 = -16.6846833769 -16.6864230062 -16.6864230062 Force two-norm initial, final = 0.197178 7.67595e-08 Force max component initial, final = 0.185539 2.53939e-08 Final line search alpha, max atom move = 1 2.53939e-08 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4868 | 1.4868 | 1.4868 | 0.0 | 82.35 Neigh | 0.016556 | 0.016556 | 0.016556 | 0.0 | 0.92 Comm | 0.078466 | 0.078466 | 0.078466 | 0.0 | 4.35 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.02 Modify | 0.0009973 | 0.0009973 | 0.0009973 | 0.0 | 0.06 Other | | 0.2223 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 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 : 58406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58406 -16.698858 -16.698858 -107.92734 -28.999518 16.081664 -310.86418 -16.698858 0 58500 -16.700577 -16.700577 -0.26913058 1.4650527 -3.2014477 0.9290033 -16.700577 0 58600 -16.700581 -16.700581 0.32938804 -0.79540328 0.94228939 0.84127803 -16.700581 0 58700 -16.700582 -16.700582 -0.40535254 -0.43998366 0.2397522 -1.0158261 -16.700582 0 58800 -16.700582 -16.700582 -0.037258424 -0.031641128 -0.027923652 -0.052210492 -16.700582 0 58873 -16.700582 -16.700582 0.00051133724 0.00098815976 0.0011997207 -0.00065386869 -16.700582 0 Loop time of 1.77166 on 1 procs for 467 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 = -16.6988577346 -16.7005824683 -16.7005824683 Force two-norm initial, final = 0.195635 1.82793e-06 Force max component initial, final = 0.183112 7.06255e-07 Final line search alpha, max atom move = 1 7.06255e-07 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4731 | 1.4731 | 1.4731 | 0.0 | 83.15 Neigh | 0.038741 | 0.038741 | 0.038741 | 0.0 | 2.19 Comm | 0.11125 | 0.11125 | 0.11125 | 0.0 | 6.28 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.05 Other | | 0.1474 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58873 -16.712266 -16.712266 -99.542807 -44.900918 27.983765 -281.71127 -16.712266 0 58900 -16.713585 -16.713585 0.073586611 -11.147595 -21.755803 33.124158 -16.713585 0 59000 -16.71371 -16.71371 -0.18259695 -0.23939361 -0.24825797 -0.06013926 -16.71371 0 59100 -16.713711 -16.713711 -0.33869465 -0.56533064 -0.44166089 -0.0090924249 -16.713711 0 59200 -16.713711 -16.713711 0.21649424 0.64028978 0.14636019 -0.13716725 -16.713711 0 59300 -16.713711 -16.713711 0.0063114673 -0.027604651 -0.027180579 0.073719632 -16.713711 0 59400 -16.713711 -16.713711 -0.0010982636 0.0086174525 -0.018254585 0.0063423414 -16.713711 0 59500 -16.713711 -16.713711 0.00024109838 -0.026189136 0.015378568 0.011533863 -16.713711 0 59600 -16.713711 -16.713711 0.0011926147 -0.0011973512 0.0035734432 0.001201752 -16.713711 0 59700 -16.713711 -16.713711 2.8651908e-07 2.3623882e-05 -7.3477214e-06 -1.5416604e-05 -16.713711 0 59748 -16.713711 -16.713711 3.6455269e-07 -7.6123102e-07 2.3197289e-06 -4.6483983e-07 -16.713711 0 Loop time of 3.07499 on 1 procs for 875 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 = -16.7122658102 -16.7137109669 -16.7137109669 Force two-norm initial, final = 0.179455 6.07743e-09 Force max component initial, final = 0.165838 1.36475e-09 Final line search alpha, max atom move = 1 1.36475e-09 Iterations, force evaluations = 875 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.416 | 2.416 | 2.416 | 0.0 | 78.57 Neigh | 0.038567 | 0.038567 | 0.038567 | 0.0 | 1.25 Comm | 0.13918 | 0.13918 | 0.13918 | 0.0 | 4.53 Output | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.02 Modify | 0.001642 | 0.001642 | 0.001642 | 0.0 | 0.05 Other | | 0.4789 | | | 15.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 Neighbor list builds = 17 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 : 59748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59748 -16.723309 -16.723309 -82.083882 -61.929148 42.28343 -226.60593 -16.723309 0 59800 -16.724203 -16.724203 -3.8162473 -10.579449 1.6235007 -2.4927941 -16.724203 0 59900 -16.724229 -16.724229 -0.022963978 -0.03131685 -0.043242678 0.0056675944 -16.724229 0 60000 -16.72423 -16.72423 -0.15960041 -0.18326425 -0.072689692 -0.22284729 -16.72423 0 60100 -16.72423 -16.72423 -0.0010695972 -0.00024584664 -0.0017072034 -0.0012557415 -16.72423 0 60200 -16.72423 -16.72423 -1.3845918e-05 -2.0320136e-05 4.6327319e-06 -2.585035e-05 -16.72423 0 60264 -16.72423 -16.72423 -4.5795997e-07 7.8237062e-07 -4.036654e-07 -1.7525851e-06 -16.72423 0 Loop time of 1.50116 on 1 procs for 516 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 = -16.7233093327 -16.7242296109 -16.7242296109 Force two-norm initial, final = 0.148897 1.15763e-09 Force max component initial, final = 0.133326 1.03127e-09 Final line search alpha, max atom move = 1 1.03127e-09 Iterations, force evaluations = 516 1031 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2337 | 1.2337 | 1.2337 | 0.0 | 82.18 Neigh | 0.053216 | 0.053216 | 0.053216 | 0.0 | 3.55 Comm | 0.061287 | 0.061287 | 0.061287 | 0.0 | 4.08 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.02 Modify | 0.00092983 | 0.00092983 | 0.00092983 | 0.0 | 0.06 Other | | 0.1518 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63226 ave 63226 max 63226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63226 Ave neighs/atom = 545.052 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 : 60264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60264 -16.730358 -16.730358 -53.07645 -77.765819 59.30235 -140.76588 -16.730358 0 60300 -16.730687 -16.730687 -0.24416084 1.8704339 -2.2479368 -0.3549796 -16.730687 0 60400 -16.730712 -16.730712 0.022964178 -0.55977797 0.093583774 0.53508673 -16.730712 0 60500 -16.730712 -16.730712 -0.038950431 -0.035576905 0.028193218 -0.10946761 -16.730712 0 60596 -16.730712 -16.730712 0.02063739 0.01402043 0.033241282 0.014650458 -16.730712 0 Loop time of 1.10721 on 1 procs for 332 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7303576532 -16.7307117274 -16.7307117274 Force two-norm initial, final = 0.105504 2.36031e-05 Force max component initial, final = 0.082787 1.95402e-05 Final line search alpha, max atom move = 1 1.95402e-05 Iterations, force evaluations = 332 663 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95937 | 0.95937 | 0.95937 | 0.0 | 86.65 Neigh | 0.022423 | 0.022423 | 0.022423 | 0.0 | 2.03 Comm | 0.027075 | 0.027075 | 0.027075 | 0.0 | 2.45 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.05 Other | | 0.09764 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60596 -16.73255 -16.73255 -15.316806 -79.759681 74.732317 -40.923054 -16.73255 0 60600 -16.732576 -16.732576 37.670227 36.7761 50.684783 25.549798 -16.732576 0 60700 -16.73259 -16.73259 -0.12269478 0.24669596 -0.11051581 -0.50426448 -16.73259 0 60800 -16.73259 -16.73259 0.16029512 0.036087152 0.20508892 0.23970929 -16.73259 0 60900 -16.73259 -16.73259 -0.018278677 0.0085432164 -0.077369544 0.013990298 -16.73259 0 61000 -16.73259 -16.73259 0.00047105646 0.001182072 -5.5109025e-05 0.00028620645 -16.73259 0 61100 -16.73259 -16.73259 0.00015500991 0.00029640664 -0.00010513495 0.00027375805 -16.73259 0 61200 -16.73259 -16.73259 3.4696256e-06 -4.1603012e-07 9.4525739e-06 1.372333e-06 -16.73259 0 61300 -16.73259 -16.73259 5.7202747e-09 1.5022063e-07 2.467838e-07 -3.798436e-07 -16.73259 0 61313 -16.73259 -16.73259 1.0216178e-09 2.7567138e-09 3.6473896e-09 -3.3392501e-09 -16.73259 0 Loop time of 2.62137 on 1 procs for 717 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 = -16.7325496458 -16.7325903224 -16.7325903224 Force two-norm initial, final = 0.0692374 3.46867e-11 Force max component initial, final = 0.0468966 7.7328e-12 Final line search alpha, max atom move = 0.5 3.8664e-12 Iterations, force evaluations = 717 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1783 | 2.1783 | 2.1783 | 0.0 | 83.10 Neigh | 0.018486 | 0.018486 | 0.018486 | 0.0 | 0.71 Comm | 0.078077 | 0.078077 | 0.078077 | 0.0 | 2.98 Output | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.02 Modify | 0.0013957 | 0.0013957 | 0.0013957 | 0.0 | 0.05 Other | | 0.3447 | | | 13.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 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 : 61313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61313 -16.730547 -16.730547 17.024839 3.2155153 2.4610403 45.39796 -16.730547 0 61400 -16.730581 -16.730581 1.4976534 1.7759737 1.6163613 1.100625 -16.730581 0 61500 -16.730581 -16.730581 -0.090961178 0.058397537 -0.33150358 0.00022250875 -16.730581 0 61600 -16.730582 -16.730582 0.028764319 -0.0066442574 0.03918546 0.053751754 -16.730582 0 61700 -16.730582 -16.730582 -0.006761383 -0.016402428 -0.00018767241 -0.0036940486 -16.730582 0 61800 -16.730582 -16.730582 0.0066164362 0.0098772958 0.0036219049 0.0063501079 -16.730582 0 61900 -16.730582 -16.730582 -0.0011382051 -0.0014804284 -7.7091063e-05 -0.0018570958 -16.730582 0 62000 -16.730582 -16.730582 0.00022093973 0.00064661371 -0.00044757991 0.00046378537 -16.730582 0 62032 -16.730582 -16.730582 6.8112414e-08 6.6568254e-07 7.4460231e-08 -5.3580553e-07 -16.730582 0 Loop time of 2.10028 on 1 procs for 719 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7305474671 -16.7305815173 -16.7305815173 Force two-norm initial, final = 0.0286852 1.92299e-08 Force max component initial, final = 0.026691 5.22342e-09 Final line search alpha, max atom move = 0.5 2.61171e-09 Iterations, force evaluations = 719 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7526 | 1.7526 | 1.7526 | 0.0 | 83.45 Neigh | 0.022036 | 0.022036 | 0.022036 | 0.0 | 1.05 Comm | 0.10799 | 0.10799 | 0.10799 | 0.0 | 5.14 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.02 Modify | 0.0013924 | 0.0013924 | 0.0013924 | 0.0 | 0.07 Other | | 0.2159 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62032 -16.727978 -16.727978 21.598134 -74.438494 80.690183 58.542711 -16.727978 0 62100 -16.728044 -16.728044 0.2309206 0.82544026 0.83209332 -0.96477177 -16.728044 0 62200 -16.728045 -16.728045 0.071335105 -0.18217804 0.18660848 0.20957487 -16.728045 0 62300 -16.728045 -16.728045 0.012519769 0.13515561 -0.014066489 -0.083529817 -16.728045 0 62400 -16.728045 -16.728045 -0.15207882 0.074354949 0.011414549 -0.54200597 -16.728045 0 62500 -16.728045 -16.728045 -0.00023669358 0.0026630315 -0.00097001906 -0.0024030932 -16.728045 0 62600 -16.728045 -16.728045 3.8424042e-06 5.0168472e-06 2.2157498e-06 4.2946157e-06 -16.728045 0 62700 -16.728045 -16.728045 -2.1541891e-08 2.5542741e-09 -4.3309393e-08 -2.3870554e-08 -16.728045 0 62794 -16.728045 -16.728045 -5.880725e-10 2.12517e-10 -6.5593141e-10 -1.3208031e-09 -16.728045 0 Loop time of 1.73703 on 1 procs for 762 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 = -16.727977919 -16.7280448788 -16.7280448788 Force two-norm initial, final = 0.0743288 1.27013e-12 Force max component initial, final = 0.0474439 7.76575e-13 Final line search alpha, max atom move = 1 7.76575e-13 Iterations, force evaluations = 762 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4357 | 1.4357 | 1.4357 | 0.0 | 82.65 Neigh | 0.015137 | 0.015137 | 0.015137 | 0.0 | 0.87 Comm | 0.070018 | 0.070018 | 0.070018 | 0.0 | 4.03 Output | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.02 Modify | 0.0011313 | 0.0011313 | 0.0011313 | 0.0 | 0.07 Other | | 0.2146 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63226 ave 63226 max 63226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63226 Ave neighs/atom = 545.052 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 : 62794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62794 -16.72293 -16.72293 45.384449 -63.703891 82.637433 117.21981 -16.72293 0 62800 -16.72308 -16.72308 22.659188 -2.1338527 70.292777 -0.18135978 -16.72308 0 62900 -16.723149 -16.723149 0.033464923 0.14415449 -0.36877444 0.32501472 -16.723149 0 63000 -16.723149 -16.723149 0.00020680883 0.0015261578 0.0015910487 -0.00249678 -16.723149 0 63100 -16.723149 -16.723149 0.000970816 0.00040596855 0.0011832073 0.0013232721 -16.723149 0 63149 -16.723149 -16.723149 -3.0499601e-08 5.9682714e-07 1.1918986e-06 -1.8802246e-06 -16.723149 0 Loop time of 1.36495 on 1 procs for 355 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 = -16.7229296887 -16.7231486336 -16.7231486336 Force two-norm initial, final = 0.0958247 1.473e-08 Force max component initial, final = 0.0689288 3.62189e-09 Final line search alpha, max atom move = 0.5 1.81094e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0709 | 1.0709 | 1.0709 | 0.0 | 78.46 Neigh | 0.046687 | 0.046687 | 0.046687 | 0.0 | 3.42 Comm | 0.1154 | 0.1154 | 0.1154 | 0.0 | 8.45 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.06 Other | | 0.1309 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63234 ave 63234 max 63234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63234 Ave neighs/atom = 545.121 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 : 63149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63149 -16.717027 -16.717027 54.379513 -53.577001 74.073379 142.64216 -16.717027 0 63200 -16.717325 -16.717325 8.2132043 -1.3940558 26.666941 -0.63327284 -16.717325 0 63300 -16.717333 -16.717333 -0.40449236 -0.36950266 -0.95064853 0.10667411 -16.717333 0 63400 -16.717333 -16.717333 -0.027175071 0.0053094848 -0.039459936 -0.047374762 -16.717333 0 63500 -16.717333 -16.717333 -0.0046832064 -0.0044165473 0.0017442627 -0.011377335 -16.717333 0 63600 -16.717333 -16.717333 1.8893867e-05 -0.00013273241 0.00016068055 2.8733454e-05 -16.717333 0 63700 -16.717333 -16.717333 -7.8115442e-10 -2.6151848e-08 -1.4256982e-08 3.8065367e-08 -16.717333 0 63751 -16.717333 -16.717333 -5.24908e-10 1.0584201e-09 -1.5463557e-09 -1.0867884e-09 -16.717333 0 Loop time of 2.21761 on 1 procs for 602 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 = -16.7170272984 -16.717333416 -16.717333416 Force two-norm initial, final = 0.104352 2.16599e-12 Force max component initial, final = 0.0838942 9.09581e-13 Final line search alpha, max atom move = 1 9.09581e-13 Iterations, force evaluations = 602 1203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7924 | 1.7924 | 1.7924 | 0.0 | 80.83 Neigh | 0.030483 | 0.030483 | 0.030483 | 0.0 | 1.37 Comm | 0.13276 | 0.13276 | 0.13276 | 0.0 | 5.99 Output | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.02 Modify | 0.0012727 | 0.0012727 | 0.0012727 | 0.0 | 0.06 Other | | 0.2602 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63226 ave 63226 max 63226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63226 Ave neighs/atom = 545.052 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 : 63751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63751 -16.711349 -16.711349 53.273993 -43.133411 62.757071 140.19832 -16.711349 0 63800 -16.711631 -16.711631 2.0256293 -2.9561214 6.4981098 2.5348996 -16.711631 0 63900 -16.711641 -16.711641 0.20301209 0.3026163 -0.079910626 0.3863306 -16.711641 0 64000 -16.711641 -16.711641 -0.0057094555 -0.01522882 0.12582258 -0.12772213 -16.711641 0 64100 -16.711641 -16.711641 0.076394871 0.014156788 0.10814455 0.10688328 -16.711641 0 64186 -16.711641 -16.711641 8.2497978e-08 7.9661091e-07 -1.9596888e-06 1.4105718e-06 -16.711641 0 Loop time of 1.23626 on 1 procs for 435 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7113489176 -16.7116414737 -16.7116414737 Force two-norm initial, final = 0.0986529 1.55965e-08 Force max component initial, final = 0.0824763 3.16962e-09 Final line search alpha, max atom move = 0.5 1.58481e-09 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.045 | 1.045 | 1.045 | 0.0 | 84.53 Neigh | 0.025884 | 0.025884 | 0.025884 | 0.0 | 2.09 Comm | 0.03652 | 0.03652 | 0.03652 | 0.0 | 2.95 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.02 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.05 Other | | 0.1279 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63210 ave 63210 max 63210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63210 Ave neighs/atom = 544.914 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 : 64186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64186 -16.706517 -16.706517 44.26418 -33.832294 48.279517 118.34532 -16.706517 0 64200 -16.706691 -16.706691 -8.3752345 -10.105009 -2.3576275 -12.663067 -16.706691 0 64300 -16.706732 -16.706732 -0.47426392 -0.37312436 -0.4387755 -0.61089191 -16.706732 0 64400 -16.706732 -16.706732 0.016865969 0.018647171 0.012548813 0.019401922 -16.706732 0 64406 -16.706732 -16.706732 0.0070216281 0.0093325673 0.0068295054 0.0049028115 -16.706732 0 Loop time of 0.749576 on 1 procs for 220 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 = -16.7065173438 -16.7067320165 -16.7067320165 Force two-norm initial, final = 0.0820487 8.92034e-06 Force max component initial, final = 0.0696369 5.49306e-06 Final line search alpha, max atom move = 1 5.49306e-06 Iterations, force evaluations = 220 440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64431 | 0.64431 | 0.64431 | 0.0 | 85.96 Neigh | 0.011941 | 0.011941 | 0.011941 | 0.0 | 1.59 Comm | 0.035086 | 0.035086 | 0.035086 | 0.0 | 4.68 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.06 Other | | 0.05766 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63202 ave 63202 max 63202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63202 Ave neighs/atom = 544.845 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 : 64406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64406 -16.702851 -16.702851 34.239703 -22.710746 34.783843 90.646011 -16.702851 0 64500 -16.702976 -16.702976 0.77070125 1.2442015 1.0039319 0.063970302 -16.702976 0 64600 -16.702977 -16.702977 0.047098503 0.055597825 0.0035490182 0.082148667 -16.702977 0 64700 -16.702977 -16.702977 0.011486264 -0.01627318 0.0018396629 0.048892308 -16.702977 0 64760 -16.702977 -16.702977 -8.280245e-07 4.5906255e-06 -2.0983866e-06 -4.9763123e-06 -16.702977 0 Loop time of 0.842836 on 1 procs for 354 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 = -16.7028509836 -16.7029767999 -16.7029767999 Force two-norm initial, final = 0.0619364 1.53558e-07 Force max component initial, final = 0.0533488 3.13732e-08 Final line search alpha, max atom move = 1 3.13732e-08 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69645 | 0.69645 | 0.69645 | 0.0 | 82.63 Neigh | 0.0075426 | 0.0075426 | 0.0075426 | 0.0 | 0.89 Comm | 0.029614 | 0.029614 | 0.029614 | 0.0 | 3.51 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.07 Other | | 0.1084 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 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 : 64760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64760 -16.700545 -16.700545 22.533429 -14.229586 23.073732 58.75614 -16.700545 0 64800 -16.700595 -16.700595 -0.41627555 -0.38456622 -0.17065525 -0.69360519 -16.700595 0 64900 -16.700596 -16.700596 -0.14081835 -0.10475647 -0.12176849 -0.1959301 -16.700596 0 65000 -16.700597 -16.700597 -0.034796808 -0.070995429 -0.067754947 0.034359952 -16.700597 0 65100 -16.700597 -16.700597 0.015846667 0.0028031207 0.0030244477 0.041712434 -16.700597 0 65200 -16.700597 -16.700597 0.0022446431 0.00081770219 0.00065665015 0.005259577 -16.700597 0 65205 -16.700597 -16.700597 0.00041860714 0.0026220224 0.0016324856 -0.0029986866 -16.700597 0 Loop time of 1.6065 on 1 procs for 445 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 = -16.7005445347 -16.7005965085 -16.7005965085 Force two-norm initial, final = 0.0401048 2.67356e-06 Force max component initial, final = 0.0345858 1.7651e-06 Final line search alpha, max atom move = 1 1.7651e-06 Iterations, force evaluations = 445 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2884 | 1.2884 | 1.2884 | 0.0 | 80.20 Neigh | 0.007827 | 0.007827 | 0.007827 | 0.0 | 0.49 Comm | 0.10436 | 0.10436 | 0.10436 | 0.0 | 6.50 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.02 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.05 Other | | 0.2049 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 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 : 65205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65205 -16.699672 -16.699672 7.825827 -6.3118229 7.8557514 21.933552 -16.699672 0 65300 -16.69968 -16.69968 0.018034917 -0.015997689 0.040808907 0.029293533 -16.69968 0 65400 -16.69968 -16.69968 -0.0016780595 -0.0011990976 -0.0020047056 -0.0018303753 -16.69968 0 65500 -16.69968 -16.69968 -4.3049229e-07 4.3724735e-06 1.6649199e-05 -2.2313149e-05 -16.69968 0 65600 -16.69968 -16.69968 -1.4912154e-08 -5.9238351e-08 -2.5119818e-08 3.9621708e-08 -16.69968 0 65700 -16.69968 -16.69968 1.2360191e-09 -9.2650303e-09 -6.9299422e-10 1.3666082e-08 -16.69968 0 65733 -16.69968 -16.69968 3.8479469e-10 3.3344009e-10 -2.1117721e-09 2.9327161e-09 -16.69968 0 Loop time of 1.3386 on 1 procs for 528 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 = -16.6996722618 -16.6996799885 -16.6996799885 Force two-norm initial, final = 0.0150163 2.28527e-12 Force max component initial, final = 0.0129122 1.72646e-12 Final line search alpha, max atom move = 1 1.72646e-12 Iterations, force evaluations = 528 1055 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0803 | 1.0803 | 1.0803 | 0.0 | 80.71 Neigh | 0.0025718 | 0.0025718 | 0.0025718 | 0.0 | 0.19 Comm | 0.082239 | 0.082239 | 0.082239 | 0.0 | 6.14 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 0.07 Other | | 0.1723 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 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 : 65733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65733 -16.700248 -16.700248 -5.2693615 2.2774945 -4.8478753 -13.237704 -16.700248 0 65800 -16.700251 -16.700251 0.037938483 0.06006957 -0.0010417896 0.054787668 -16.700251 0 65900 -16.700251 -16.700251 0.001608316 0.0016992992 0.00074706876 0.00237858 -16.700251 0 65980 -16.700251 -16.700251 -6.3921475e-05 -0.00029809692 7.8213062e-05 2.8119433e-05 -16.700251 0 Loop time of 0.815329 on 1 procs for 247 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 = -16.7002479798 -16.7002506376 -16.7002506376 Force two-norm initial, final = 0.00885267 1.85812e-07 Force max component initial, final = 0.00779327 1.7549e-07 Final line search alpha, max atom move = 1 1.7549e-07 Iterations, force evaluations = 247 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69927 | 0.69927 | 0.69927 | 0.0 | 85.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034951 | 0.034951 | 0.034951 | 0.0 | 4.29 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.05 Other | | 0.08064 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65980 -16.702259 -16.702259 -17.889157 11.380065 -17.293351 -47.754185 -16.702259 0 66000 -16.70229 -16.70229 -1.580607 -3.6285553 -0.23614045 -0.87712519 -16.70229 0 66100 -16.702294 -16.702294 -0.47356295 -0.63256344 -0.43019401 -0.3579314 -16.702294 0 66200 -16.702294 -16.702294 -0.56358207 -0.29511494 -0.54865338 -0.84697788 -16.702294 0 66300 -16.702294 -16.702294 0.13289295 0.41416376 0.19890516 -0.21439008 -16.702294 0 66400 -16.702294 -16.702294 -0.047727646 -0.057019933 -0.047829007 -0.038333999 -16.702294 0 66500 -16.702294 -16.702294 -0.00019491084 -0.00036171097 3.0040589e-05 -0.00025306214 -16.702294 0 66600 -16.702294 -16.702294 -1.376889e-06 6.2377823e-07 -4.5503171e-08 -4.708942e-06 -16.702294 0 66688 -16.702294 -16.702294 7.7501552e-08 7.0175173e-08 7.2456388e-08 8.9873095e-08 -16.702294 0 Loop time of 1.70492 on 1 procs for 708 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7022586526 -16.7022942526 -16.7022942526 Force two-norm initial, final = 0.0322691 1.28984e-10 Force max component initial, final = 0.028113 5.29092e-11 Final line search alpha, max atom move = 0.5 2.64546e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4401 | 1.4401 | 1.4401 | 0.0 | 84.47 Neigh | 0.027313 | 0.027313 | 0.027313 | 0.0 | 1.60 Comm | 0.086691 | 0.086691 | 0.086691 | 0.0 | 5.08 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.02 Modify | 0.001225 | 0.001225 | 0.001225 | 0.0 | 0.07 Other | | 0.1493 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63106 ave 63106 max 63106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63106 Ave neighs/atom = 544.017 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 : 66688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66688 -16.705641 -16.705641 -29.04797 20.913834 -29.48731 -78.570436 -16.705641 0 66700 -16.705723 -16.705723 -4.2531646 5.7737834 -7.9889358 -10.544341 -16.705723 0 66800 -16.705741 -16.705741 0.78431774 0.59240831 0.85819445 0.90235045 -16.705741 0 66900 -16.705741 -16.705741 0.17185031 0.16894308 0.3824521 -0.035844258 -16.705741 0 67000 -16.705741 -16.705741 0.038259404 0.26856184 -0.0077893434 -0.14599428 -16.705741 0 67100 -16.705741 -16.705741 -0.0012859823 -0.00093521493 -0.0013414779 -0.0015812539 -16.705741 0 67120 -16.705741 -16.705741 3.9131538e-05 2.1557908e-05 0.00011581106 -1.9974359e-05 -16.705741 0 Loop time of 1.26527 on 1 procs for 432 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 = -16.7056414353 -16.7057412862 -16.7057412862 Force two-norm initial, final = 0.0536399 3.49213e-07 Force max component initial, final = 0.0462506 8.2077e-08 Final line search alpha, max atom move = 0.5 4.10385e-08 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.018 | 1.018 | 1.018 | 0.0 | 80.46 Neigh | 0.03978 | 0.03978 | 0.03978 | 0.0 | 3.14 Comm | 0.078036 | 0.078036 | 0.078036 | 0.0 | 6.17 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.02 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.06 Other | | 0.1284 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 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 : 67120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67120 -16.710243 -16.710243 -38.899107 28.625576 -41.065876 -104.25702 -16.710243 0 67200 -16.710424 -16.710424 -1.6357089 -1.4729289 0.20341519 -3.6376129 -16.710424 0 67300 -16.710425 -16.710425 0.034282258 0.093892723 -0.028734176 0.037688227 -16.710425 0 67400 -16.710425 -16.710425 0.0082395306 0.019735343 -0.047672183 0.052655431 -16.710425 0 67500 -16.710425 -16.710425 -1.4639051e-05 4.5222488e-05 -9.1366473e-06 -8.0002994e-05 -16.710425 0 67572 -16.710425 -16.710425 -3.4605108e-05 -2.2399311e-05 -8.5127529e-05 3.7115143e-06 -16.710425 0 Loop time of 0.77753 on 1 procs for 452 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7102431261 -16.710424811 -16.710424811 Force two-norm initial, final = 0.0717546 5.19639e-08 Force max component initial, final = 0.0613623 5.00959e-08 Final line search alpha, max atom move = 1 5.00959e-08 Iterations, force evaluations = 452 903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64444 | 0.64444 | 0.64444 | 0.0 | 82.88 Neigh | 0.0097537 | 0.0097537 | 0.0097537 | 0.0 | 1.25 Comm | 0.0348 | 0.0348 | 0.0348 | 0.0 | 4.48 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.03 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.11 Other | | 0.08752 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 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 : 67572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67572 -16.715752 -16.715752 -45.772812 37.86769 -52.572367 -122.61376 -16.715752 0 67600 -16.715987 -16.715987 13.380849 32.530451 7.8219793 -0.20988474 -16.715987 0 67700 -16.716008 -16.716008 0.91613112 0.52687976 -0.4075174 2.629031 -16.716008 0 67800 -16.716009 -16.716009 -0.057780495 -0.36502562 -0.044535029 0.23621916 -16.716009 0 67900 -16.716009 -16.716009 0.09675367 -0.23141862 0.13784445 0.38383518 -16.716009 0 68000 -16.716009 -16.716009 -0.0082553519 -0.03538237 0.01117233 -0.00055601575 -16.716009 0 68100 -16.716009 -16.716009 0.0076238395 0.00023329121 0.012609611 0.010028616 -16.716009 0 68200 -16.716009 -16.716009 0.0030960266 0.007288848 -6.9675289e-05 0.0020689073 -16.716009 0 68278 -16.716009 -16.716009 3.3690137e-07 3.089796e-06 1.6194948e-05 -1.827404e-05 -16.716009 0 Loop time of 2.38195 on 1 procs for 706 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 = -16.7157519208 -16.7160087591 -16.7160087591 Force two-norm initial, final = 0.0859158 2.38643e-07 Force max component initial, final = 0.0721527 6.69419e-08 Final line search alpha, max atom move = 0.5 3.3471e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9604 | 1.9604 | 1.9604 | 0.0 | 82.30 Neigh | 0.011977 | 0.011977 | 0.011977 | 0.0 | 0.50 Comm | 0.08759 | 0.08759 | 0.08759 | 0.0 | 3.68 Output | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.02 Modify | 0.0013328 | 0.0013328 | 0.0013328 | 0.0 | 0.06 Other | | 0.3202 | | | 13.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 68278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68278 -16.721634 -16.721634 -49.989129 46.252533 -63.361453 -132.85847 -16.721634 0 68300 -16.721892 -16.721892 3.035254 6.6427631 0.011798394 2.4512004 -16.721892 0 68400 -16.721925 -16.721925 1.7751415 0.34772013 2.8251331 2.1525714 -16.721925 0 68500 -16.721926 -16.721926 -0.51423337 -0.11637244 -1.5796578 0.15333012 -16.721926 0 68600 -16.721926 -16.721926 -0.14055992 0.37733651 -0.38146754 -0.41754874 -16.721926 0 68700 -16.721926 -16.721926 -0.019896786 -0.017236364 -0.014028875 -0.028425118 -16.721926 0 68783 -16.721926 -16.721926 0.0083320792 0.0076723961 0.013932796 0.0033910452 -16.721926 0 Loop time of 1.29813 on 1 procs for 505 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 = -16.7216337622 -16.7219264136 -16.7219264136 Force two-norm initial, final = 0.095109 1.06661e-05 Force max component initial, final = 0.0781638 8.19594e-06 Final line search alpha, max atom move = 1 8.19594e-06 Iterations, force evaluations = 505 1009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0954 | 1.0954 | 1.0954 | 0.0 | 84.39 Neigh | 0.016989 | 0.016989 | 0.016989 | 0.0 | 1.31 Comm | 0.057669 | 0.057669 | 0.057669 | 0.0 | 4.44 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.07 Other | | 0.1268 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 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 : 68783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68783 -16.726994 -16.726994 -42.958748 57.783748 -71.920033 -114.73996 -16.726994 0 68800 -16.727198 -16.727198 3.2790847 3.7068905 3.0296818 3.1006816 -16.727198 0 68900 -16.727229 -16.727229 -0.55961507 0.047269628 -0.84345751 -0.88265732 -16.727229 0 69000 -16.727229 -16.727229 -0.029901579 0.035379514 -0.048507062 -0.076577191 -16.727229 0 69100 -16.727229 -16.727229 -0.0034391393 0.0071321843 -0.0050922448 -0.012357357 -16.727229 0 69125 -16.727229 -16.727229 0.00087610063 0.0014196788 0.0011568295 5.1793663e-05 -16.727229 0 Loop time of 0.983795 on 1 procs for 342 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 = -16.7269944735 -16.7272292614 -16.7272292614 Force two-norm initial, final = 0.090273 1.80347e-06 Force max component initial, final = 0.0674882 8.34679e-07 Final line search alpha, max atom move = 1 8.34679e-07 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76064 | 0.76064 | 0.76064 | 0.0 | 77.32 Neigh | 0.0092847 | 0.0092847 | 0.0092847 | 0.0 | 0.94 Comm | 0.051978 | 0.051978 | 0.051978 | 0.0 | 5.28 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.05 Other | | 0.1613 | | | 16.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 69125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69125 -16.730472 -16.730472 -27.041998 68.696578 -76.710477 -73.112096 -16.730472 0 69200 -16.730574 -16.730574 -1.6033883 -0.93941934 -2.0264878 -1.8442579 -16.730574 0 69300 -16.730574 -16.730574 -0.88032282 -0.35815249 -1.151076 -1.13174 -16.730574 0 69400 -16.730575 -16.730575 -0.13670923 -0.066396214 -0.17927732 -0.16445416 -16.730575 0 69500 -16.730575 -16.730575 0.0080003717 0.016949741 0.016065789 -0.0090144141 -16.730575 0 69600 -16.730575 -16.730575 -0.0024041953 0.0022123137 -0.0082119689 -0.0012129308 -16.730575 0 69626 -16.730575 -16.730575 -0.00033213614 -0.0052149631 0.0013002023 0.0029183524 -16.730575 0 Loop time of 1.24311 on 1 procs for 501 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 = -16.7304724221 -16.7305747883 -16.7305747883 Force two-norm initial, final = 0.0760463 3.68948e-06 Force max component initial, final = 0.0451108 3.06556e-06 Final line search alpha, max atom move = 1 3.06556e-06 Iterations, force evaluations = 501 1001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0353 | 1.0353 | 1.0353 | 0.0 | 83.29 Neigh | 0.0042782 | 0.0042782 | 0.0042782 | 0.0 | 0.34 Comm | 0.067061 | 0.067061 | 0.067061 | 0.0 | 5.39 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.02 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.06 Other | | 0.1354 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 69626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69626 -16.730458 -16.730458 1.1302197 77.111939 -75.826583 2.1053024 -16.730458 0 69700 -16.73047 -16.73047 0.0083564239 0.011885758 -0.017239165 0.030422678 -16.73047 0 69800 -16.73047 -16.73047 3.5574759e-05 9.926626e-05 7.4175996e-07 6.7162581e-06 -16.73047 0 69840 -16.73047 -16.73047 4.5752967e-05 0.00010969142 -2.6092707e-05 5.3660186e-05 -16.73047 0 Loop time of 0.758932 on 1 procs for 214 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 = -16.7304581334 -16.7304698899 -16.7304698899 Force two-norm initial, final = 0.063604 7.58441e-08 Force max component initial, final = 0.0453414 6.44814e-08 Final line search alpha, max atom move = 1 6.44814e-08 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59726 | 0.59726 | 0.59726 | 0.0 | 78.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033635 | 0.033635 | 0.033635 | 0.0 | 4.43 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.03 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.06 Other | | 0.1274 | | | 16.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 69840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69840 -16.725697 -16.725697 39.970362 80.724917 -67.743626 106.9298 -16.725697 0 69900 -16.725885 -16.725885 -1.0201951 -7.4687217 1.5436795 2.8644569 -16.725885 0 70000 -16.725887 -16.725887 0.030960359 0.21759408 0.14906584 -0.27377884 -16.725887 0 70100 -16.725887 -16.725887 0.0052279534 0.005133503 0.0045467949 0.0060035625 -16.725887 0 70195 -16.725887 -16.725887 2.9683186e-07 1.8243553e-05 -1.5367061e-05 -1.9859963e-06 -16.725887 0 Loop time of 1.20446 on 1 procs for 355 steps with 116 atoms 54.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7256969986 -16.7258874887 -16.7258874887 Force two-norm initial, final = 0.0914858 4.97189e-08 Force max component initial, final = 0.0628744 1.2023e-08 Final line search alpha, max atom move = 0.5 6.01148e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9763 | 0.9763 | 0.9763 | 0.0 | 81.06 Neigh | 0.020575 | 0.020575 | 0.020575 | 0.0 | 1.71 Comm | 0.058312 | 0.058312 | 0.058312 | 0.0 | 4.84 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.02 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.05 Other | | 0.1484 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 70195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70195 -16.716163 -16.716163 80.775959 75.071886 -54.362312 221.6183 -16.716163 0 70200 -16.716652 -16.716652 -116.13022 -45.18136 -161.54261 -141.6667 -16.716652 0 70300 -16.716899 -16.716899 -0.043981789 0.28342433 -0.18488325 -0.23048645 -16.716899 0 70400 -16.7169 -16.7169 -0.029863003 -0.011733821 -0.014631096 -0.063224092 -16.7169 0 70500 -16.7169 -16.7169 -0.0056294307 -0.0095358256 9.2759676e-05 -0.0074452261 -16.7169 0 70550 -16.7169 -16.7169 -5.8270994e-07 -1.3309177e-05 -8.480144e-07 1.2409061e-05 -16.7169 0 Loop time of 0.638435 on 1 procs for 355 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 = -16.7161630496 -16.7168997966 -16.7168997966 Force two-norm initial, final = 0.149694 1.55888e-07 Force max component initial, final = 0.130333 3.76724e-08 Final line search alpha, max atom move = 0.5 1.88362e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51013 | 0.51013 | 0.51013 | 0.0 | 79.90 Neigh | 0.029408 | 0.029408 | 0.029408 | 0.0 | 4.61 Comm | 0.028863 | 0.028863 | 0.028863 | 0.0 | 4.52 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.03 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.10 Other | | 0.06922 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 Neighbor list builds = 25 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70550 -16.703275 -16.703275 113.59439 61.379854 -38.763108 318.16642 -16.703275 0 70600 -16.704654 -16.704654 11.532804 -16.119737 14.600175 36.117973 -16.704654 0 70700 -16.704694 -16.704694 -0.01997255 1.0650678 -0.98030015 -0.14468534 -16.704694 0 70800 -16.704694 -16.704694 -0.19336408 -0.11369127 -0.07546617 -0.3909348 -16.704694 0 70900 -16.704694 -16.704694 0.052849952 0.052161628 0.037271633 0.069116596 -16.704694 0 71000 -16.704694 -16.704694 -0.013239079 0.0029822037 0.0053404054 -0.048039847 -16.704694 0 71081 -16.704694 -16.704694 -5.1833044e-05 -0.00081269267 -0.0010420419 0.0016992354 -16.704694 0 Loop time of 1.60227 on 1 procs for 531 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7032750607 -16.7046944533 -16.7046944533 Force two-norm initial, final = 0.204452 1.41206e-06 Force max component initial, final = 0.187177 9.99536e-07 Final line search alpha, max atom move = 1 9.99536e-07 Iterations, force evaluations = 531 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3425 | 1.3425 | 1.3425 | 0.0 | 83.79 Neigh | 0.031812 | 0.031812 | 0.031812 | 0.0 | 1.99 Comm | 0.058667 | 0.058667 | 0.058667 | 0.0 | 3.66 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.02 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.05 Other | | 0.1681 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63090 ave 63090 max 63090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63090 Ave neighs/atom = 543.879 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 : 71081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71081 -16.688986 -16.688986 133.13281 43.046192 -23.796548 380.1488 -16.688986 0 71100 -16.690684 -16.690684 -102.43423 -64.725447 -95.921854 -146.6554 -16.690684 0 71200 -16.69089 -16.69089 0.59337178 0.086814194 -1.2437312 2.9370324 -16.69089 0 71300 -16.690892 -16.690892 0.032672503 0.35615378 -0.18852825 -0.069608021 -16.690892 0 71400 -16.690892 -16.690892 -0.0023842497 0.045148246 -0.020812349 -0.031488646 -16.690892 0 71500 -16.690892 -16.690892 0.019298888 0.0044071546 0.044195259 0.0092942495 -16.690892 0 71553 -16.690892 -16.690892 0.0068407828 0.0034054043 0.0051952351 0.011921709 -16.690892 0 Loop time of 1.06537 on 1 procs for 472 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 = -16.6889860928 -16.6908919402 -16.6908919402 Force two-norm initial, final = 0.240152 8.03893e-06 Force max component initial, final = 0.223751 7.01619e-06 Final line search alpha, max atom move = 1 7.01619e-06 Iterations, force evaluations = 472 943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8432 | 0.8432 | 0.8432 | 0.0 | 79.15 Neigh | 0.050324 | 0.050324 | 0.050324 | 0.0 | 4.72 Comm | 0.067041 | 0.067041 | 0.067041 | 0.0 | 6.29 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.03 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.07 Other | | 0.1038 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 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 : 71553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71553 -16.674843 -16.674843 137.01056 25.589706 -14.463367 399.90534 -16.674843 0 71600 -16.676822 -16.676822 -32.247083 -51.40458 -63.268264 17.931594 -16.676822 0 71700 -16.676889 -16.676889 -0.72123635 -1.3310104 -1.1511011 0.31840243 -16.676889 0 71800 -16.67689 -16.67689 -0.10663446 -0.070279106 -0.17212351 -0.077500772 -16.67689 0 71900 -16.67689 -16.67689 -0.1096092 -0.02480716 -0.098340232 -0.2056802 -16.67689 0 72000 -16.67689 -16.67689 -0.015202401 -0.0065540572 -0.021070339 -0.017982808 -16.67689 0 72100 -16.67689 -16.67689 -1.3547533e-05 -7.162539e-05 -0.0010878319 0.0011188147 -16.67689 0 72200 -16.67689 -16.67689 0.00017733769 2.0513633e-05 0.00042150551 8.9993913e-05 -16.67689 0 72259 -16.67689 -16.67689 -9.8208783e-09 -6.3375149e-08 1.0683564e-07 -7.2923123e-08 -16.67689 0 Loop time of 1.69781 on 1 procs for 706 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6748426284 -16.6768897155 -16.6768897155 Force two-norm initial, final = 0.251114 4.17732e-09 Force max component initial, final = 0.235517 8.61261e-10 Final line search alpha, max atom move = 0.5 4.30631e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4307 | 1.4307 | 1.4307 | 0.0 | 84.26 Neigh | 0.087214 | 0.087214 | 0.087214 | 0.0 | 5.14 Comm | 0.050493 | 0.050493 | 0.050493 | 0.0 | 2.97 Output | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.02 Modify | 0.0010438 | 0.0010438 | 0.0010438 | 0.0 | 0.06 Other | | 0.1281 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 Neighbor list builds = 33 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 : 72259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72259 -16.661706 -16.661706 129.49476 7.2000456 -7.7561359 389.04038 -16.661706 0 72300 -16.663545 -16.663545 -0.36884627 -8.4031637 14.539968 -7.2433434 -16.663545 0 72400 -16.663615 -16.663615 -1.4688348 -3.6694718 -1.2803487 0.54331616 -16.663615 0 72500 -16.663616 -16.663616 0.019147109 0.01853087 0.15986556 -0.1209551 -16.663616 0 72600 -16.663616 -16.663616 -0.010966802 -0.0062758787 0.0086627349 -0.035287263 -16.663616 0 72670 -16.663616 -16.663616 6.0118592e-05 0.00041002498 -0.00010120023 -0.00012846898 -16.663616 0 Loop time of 0.999459 on 1 procs for 411 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6617060166 -16.6636155811 -16.6636155811 Force two-norm initial, final = 0.243579 2.48781e-06 Force max component initial, final = 0.229263 6.15092e-07 Final line search alpha, max atom move = 0.5 3.07546e-07 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85406 | 0.85406 | 0.85406 | 0.0 | 85.45 Neigh | 0.035265 | 0.035265 | 0.035265 | 0.0 | 3.53 Comm | 0.031781 | 0.031781 | 0.031781 | 0.0 | 3.18 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.02 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.06 Other | | 0.07753 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 Neighbor list builds = 27 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 : 72670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72670 -16.64993 -16.64993 119.83406 -0.83371067 -3.305123 363.641 -16.64993 0 72700 -16.651441 -16.651441 6.0413355 4.3958216 3.5175098 10.210675 -16.651441 0 72800 -16.651573 -16.651573 1.9992136 5.5690764 0.31785072 0.11071364 -16.651573 0 72900 -16.651574 -16.651574 0.54439958 -0.34263257 0.88561265 1.0902187 -16.651574 0 73000 -16.651574 -16.651574 0.06914018 0.33221295 0.0065526345 -0.13134504 -16.651574 0 73100 -16.651574 -16.651574 0.022671255 0.014784039 0.027124664 0.026105061 -16.651574 0 73192 -16.651574 -16.651574 -2.9102245e-05 0.00045702569 0.00039039261 -0.00093472503 -16.651574 0 Loop time of 1.0129 on 1 procs for 522 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 = -16.6499298752 -16.6515738196 -16.6515738196 Force two-norm initial, final = 0.227229 6.67774e-07 Force max component initial, final = 0.214429 5.51163e-07 Final line search alpha, max atom move = 1 5.51163e-07 Iterations, force evaluations = 522 1043 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83335 | 0.83335 | 0.83335 | 0.0 | 82.27 Neigh | 0.031363 | 0.031363 | 0.031363 | 0.0 | 3.10 Comm | 0.05055 | 0.05055 | 0.05055 | 0.0 | 4.99 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.03 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.08 Other | | 0.09655 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62898 ave 62898 max 62898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62898 Ave neighs/atom = 542.224 Neighbor list builds = 25 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73192 -16.639659 -16.639659 106.29222 -7.6623736 -0.90289687 327.44194 -16.639659 0 73200 -16.640658 -16.640658 -109.90512 -107.7114 -237.40444 15.400482 -16.640658 0 73300 -16.640983 -16.640983 -7.2250304 -7.4683255 -8.6012251 -5.6055408 -16.640983 0 73400 -16.640986 -16.640986 -0.043361003 -0.011515432 0.044727601 -0.16329518 -16.640986 0 73500 -16.640986 -16.640986 -0.0005954133 0.0004645716 -0.001862302 -0.00038850948 -16.640986 0 73600 -16.640986 -16.640986 -5.2939988e-05 -2.5443907e-05 -3.6228714e-05 -9.7147342e-05 -16.640986 0 73700 -16.640986 -16.640986 3.2735946e-06 4.872644e-06 4.1360871e-06 8.1205258e-07 -16.640986 0 73800 -16.640986 -16.640986 -4.3413124e-07 -1.0511532e-06 -9.8834787e-07 7.371074e-07 -16.640986 0 73900 -16.640986 -16.640986 5.084518e-09 3.929226e-09 6.3197471e-09 5.0045808e-09 -16.640986 0 73913 -16.640986 -16.640986 -2.1547556e-09 -7.4318562e-10 2.4410619e-11 -5.7454918e-09 -16.640986 0 Loop time of 2.44838 on 1 procs for 721 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 = -16.6396585504 -16.6409855553 -16.6409855553 Force two-norm initial, final = 0.204345 1.16187e-11 Force max component initial, final = 0.193199 3.38993e-12 Final line search alpha, max atom move = 1 3.38993e-12 Iterations, force evaluations = 721 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9874 | 1.9874 | 1.9874 | 0.0 | 81.17 Neigh | 0.052121 | 0.052121 | 0.052121 | 0.0 | 2.13 Comm | 0.12678 | 0.12678 | 0.12678 | 0.0 | 5.18 Output | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.02 Modify | 0.0014436 | 0.0014436 | 0.0014436 | 0.0 | 0.06 Other | | 0.2801 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 21 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 : 73913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73913 -16.630898 -16.630898 91.154921 -11.498216 0.19159973 284.77138 -16.630898 0 74000 -16.631901 -16.631901 0.9744948 0.78011575 1.0624727 1.080896 -16.631901 0 74100 -16.631907 -16.631907 -0.38182598 -0.66518443 -0.13348352 -0.34680999 -16.631907 0 74200 -16.631907 -16.631907 -0.1159637 -0.18738733 -0.060229273 -0.10027448 -16.631907 0 74300 -16.631907 -16.631907 -0.0080301355 0.01092037 -0.028653361 -0.0063574156 -16.631907 0 74371 -16.631907 -16.631907 7.9817226e-05 1.226401e-05 0.00017273707 5.4450599e-05 -16.631907 0 Loop time of 1.57207 on 1 procs for 458 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 = -16.6308980785 -16.6319067125 -16.6319067125 Force two-norm initial, final = 0.177662 1.38655e-06 Force max component initial, final = 0.168117 2.63191e-07 Final line search alpha, max atom move = 0.5 1.31595e-07 Iterations, force evaluations = 458 915 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2799 | 1.2799 | 1.2799 | 0.0 | 81.41 Neigh | 0.049938 | 0.049938 | 0.049938 | 0.0 | 3.18 Comm | 0.079096 | 0.079096 | 0.079096 | 0.0 | 5.03 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.05 Other | | 0.1623 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 Neighbor list builds = 17 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74371 -16.623562 -16.623562 75.551451 -14.112843 0.36705833 240.40014 -16.623562 0 74400 -16.62423 -16.62423 -20.982738 -35.435669 -17.141408 -10.371135 -16.62423 0 74500 -16.62429 -16.62429 0.54891879 0.5091974 0.31498967 0.8225693 -16.62429 0 74600 -16.62429 -16.62429 0.32721227 0.60511199 0.30082587 0.075698957 -16.62429 0 74700 -16.62429 -16.62429 0.053947775 0.051740761 0.02084479 0.089257773 -16.62429 0 74800 -16.62429 -16.62429 0.01168275 0.010253398 0.010353734 0.014441117 -16.62429 0 74900 -16.62429 -16.62429 -0.0034849961 -0.0046037747 -0.0044246794 -0.001426534 -16.62429 0 75000 -16.62429 -16.62429 0.000213466 0.0017535404 0.0021068466 -0.003219989 -16.62429 0 75100 -16.62429 -16.62429 -0.00019972798 -0.00019369892 -0.0002052274 -0.00020025761 -16.62429 0 75107 -16.62429 -16.62429 -2.0082348e-07 3.5671686e-06 -6.2652452e-06 2.0956062e-06 -16.62429 0 Loop time of 2.7677 on 1 procs for 736 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 = -16.6235616357 -16.6242899479 -16.6242899479 Force two-norm initial, final = 0.150034 9.63903e-08 Force max component initial, final = 0.141992 1.91729e-08 Final line search alpha, max atom move = 0.5 9.58647e-09 Iterations, force evaluations = 736 1471 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1438 | 2.1438 | 2.1438 | 0.0 | 77.46 Neigh | 0.091026 | 0.091026 | 0.091026 | 0.0 | 3.29 Comm | 0.17391 | 0.17391 | 0.17391 | 0.0 | 6.28 Output | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.02 Modify | 0.0015953 | 0.0015953 | 0.0015953 | 0.0 | 0.06 Other | | 0.3569 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75107 -16.617571 -16.617571 61.247569 -14.502951 0.94083036 197.30483 -16.617571 0 75200 -16.618067 -16.618067 -0.1184689 2.544549 -1.6011098 -1.2988458 -16.618067 0 75300 -16.618068 -16.618068 0.064022326 -0.61080239 0.04230054 0.76056883 -16.618068 0 75400 -16.618068 -16.618068 0.1133817 0.13076926 0.44653549 -0.23715965 -16.618068 0 75500 -16.618068 -16.618068 0.0065120775 0.0039139037 -0.0064225436 0.022044872 -16.618068 0 75600 -16.618068 -16.618068 0.0042915938 0.0015930305 0.0069793926 0.0043023581 -16.618068 0 75700 -16.618068 -16.618068 0.00059754588 0.00072408753 0.00054398638 0.00052456374 -16.618068 0 75800 -16.618068 -16.618068 0.00010586524 0.00015485184 5.1687835e-05 0.00011105603 -16.618068 0 75820 -16.618068 -16.618068 5.0903486e-08 3.955707e-08 1.4819111e-06 -1.3687577e-06 -16.618068 0 Loop time of 2.5092 on 1 procs for 713 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 = -16.6175707854 -16.6180676689 -16.6180676689 Force two-norm initial, final = 0.123183 2.14548e-08 Force max component initial, final = 0.116588 4.4245e-09 Final line search alpha, max atom move = 0.5 2.21225e-09 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0153 | 2.0153 | 2.0153 | 0.0 | 80.32 Neigh | 0.052136 | 0.052136 | 0.052136 | 0.0 | 2.08 Comm | 0.12722 | 0.12722 | 0.12722 | 0.0 | 5.07 Output | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.02 Modify | 0.0015543 | 0.0015543 | 0.0015543 | 0.0 | 0.06 Other | | 0.3126 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 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 : 75820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75820 -16.612853 -16.612853 48.137227 -12.605787 1.2424924 155.77498 -16.612853 0 75900 -16.613167 -16.613167 -2.7927208 1.2237432 -4.1800867 -5.4218191 -16.613167 0 76000 -16.613167 -16.613167 -0.056997223 -0.10006445 -0.037354872 -0.033572348 -16.613167 0 76100 -16.613167 -16.613167 -0.013444934 0.0011559295 -0.034976664 -0.006514068 -16.613167 0 76157 -16.613167 -16.613167 0.0014859296 0.0013676619 0.00070625793 0.0023838689 -16.613167 0 Loop time of 0.812412 on 1 procs for 337 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6128534505 -16.613167404 -16.613167404 Force two-norm initial, final = 0.0972605 2.61573e-06 Force max component initial, final = 0.0920811 1.40915e-06 Final line search alpha, max atom move = 1 1.40915e-06 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6564 | 0.6564 | 0.6564 | 0.0 | 80.80 Neigh | 0.023827 | 0.023827 | 0.023827 | 0.0 | 2.93 Comm | 0.046741 | 0.046741 | 0.046741 | 0.0 | 5.75 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.09 Other | | 0.08457 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 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 : 76157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76157 -16.609341 -16.609341 35.315299 -10.4371 1.3365396 115.04646 -16.609341 0 76200 -16.609511 -16.609511 0.8462358 1.2191307 0.77736229 0.54221441 -16.609511 0 76300 -16.609517 -16.609517 0.015262816 -0.02449049 0.54739121 -0.47711227 -16.609517 0 76400 -16.609517 -16.609517 -0.11729822 -0.082941103 -0.11405359 -0.15489996 -16.609517 0 76500 -16.609517 -16.609517 0.030021892 0.010478406 0.037153583 0.042433687 -16.609517 0 76600 -16.609517 -16.609517 0.0007166339 0.0035711022 0.0021857111 -0.0036069116 -16.609517 0 76647 -16.609517 -16.609517 -9.7048949e-05 -9.9539715e-05 -8.7513597e-05 -0.00010409354 -16.609517 0 Loop time of 1.08716 on 1 procs for 490 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6093412045 -16.6095172737 -16.6095172737 Force two-norm initial, final = 0.0719024 1.36266e-07 Force max component initial, final = 0.0680256 6.15497e-08 Final line search alpha, max atom move = 1 6.15497e-08 Iterations, force evaluations = 490 979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84899 | 0.84899 | 0.84899 | 0.0 | 78.09 Neigh | 0.008667 | 0.008667 | 0.008667 | 0.0 | 0.80 Comm | 0.05396 | 0.05396 | 0.05396 | 0.0 | 4.96 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.03 Modify | 0.0013499 | 0.0013499 | 0.0013499 | 0.0 | 0.12 Other | | 0.1739 | | | 16.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 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 : 76647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76647 -16.606988 -16.606988 22.669137 -7.388023 -0.77100931 76.166443 -16.606988 0 76700 -16.607065 -16.607065 -0.20480742 0.054293379 -0.061091649 -0.60762398 -16.607065 0 76800 -16.607066 -16.607066 -0.00066422787 -0.046770705 0.024932792 0.019845229 -16.607066 0 76900 -16.607067 -16.607067 -3.9211755e-05 3.0438769e-05 2.0775054e-05 -0.00016884909 -16.607067 0 76993 -16.607067 -16.607067 -2.7242573e-05 -1.5925321e-05 -3.9256293e-05 -2.6546106e-05 -16.607067 0 Loop time of 1.03695 on 1 procs for 346 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 = -16.6069876591 -16.6070665005 -16.6070665005 Force two-norm initial, final = 0.047647 3.17535e-08 Force max component initial, final = 0.0450464 2.322e-08 Final line search alpha, max atom move = 1 2.322e-08 Iterations, force evaluations = 346 691 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80657 | 0.80657 | 0.80657 | 0.0 | 77.78 Neigh | 0.0076931 | 0.0076931 | 0.0076931 | 0.0 | 0.74 Comm | 0.060838 | 0.060838 | 0.060838 | 0.0 | 5.87 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.06 Other | | 0.1611 | | | 15.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 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 : 76993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76993 -16.60576 -16.60576 11.477273 -4.5923705 -0.13225056 39.15644 -16.60576 0 77000 -16.605775 -16.605775 6.9248339 6.0757197 2.9606523 11.73813 -16.605775 0 77100 -16.605782 -16.605782 -0.014610084 -0.41061937 0.3307559 0.036033214 -16.605782 0 77181 -16.605782 -16.605782 0.0055110934 0.0058740116 0.005738844 0.0049204246 -16.605782 0 Loop time of 0.38989 on 1 procs for 188 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 = -16.6057602395 -16.6057818518 -16.6057818518 Force two-norm initial, final = 0.0245709 7.30761e-06 Force max component initial, final = 0.0231613 3.4748e-06 Final line search alpha, max atom move = 1 3.4748e-06 Iterations, force evaluations = 188 376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30074 | 0.30074 | 0.30074 | 0.0 | 77.13 Neigh | 0.0049582 | 0.0049582 | 0.0049582 | 0.0 | 1.27 Comm | 0.017175 | 0.017175 | 0.017175 | 0.0 | 4.41 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.11 Other | | 0.0665 | | | 17.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 77181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77181 -16.605638 -16.605638 2.3240317 1.5633803 0.12420649 5.2845082 -16.605638 0 77200 -16.605638 -16.605638 -0.31309563 0.10820516 -0.70908343 -0.33840863 -16.605638 0 77300 -16.605638 -16.605638 -0.038935977 -0.023315484 -0.070056626 -0.023435821 -16.605638 0 77400 -16.605638 -16.605638 -0.0016264384 -0.0017786738 -0.0025573759 -0.00054326539 -16.605638 0 77443 -16.605638 -16.605638 0.00020017987 0.00031781242 8.2247793e-05 0.00020047941 -16.605638 0 Loop time of 0.916397 on 1 procs for 262 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 = -16.6056378832 -16.6056382292 -16.6056382292 Force two-norm initial, final = 0.00338914 2.84414e-07 Force max component initial, final = 0.00312605 1.88004e-07 Final line search alpha, max atom move = 1 1.88004e-07 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76838 | 0.76838 | 0.76838 | 0.0 | 83.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061979 | 0.061979 | 0.061979 | 0.0 | 6.76 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.05 Other | | 0.0854 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 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 : 77443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77443 -16.606607 -16.606607 -8.5588131 3.2906268 0.18045186 -29.147518 -16.606607 0 77500 -16.606619 -16.606619 0.34657352 -2.1174029 1.71978 1.4373435 -16.606619 0 77600 -16.60662 -16.60662 0.03156816 0.10150831 -0.13888845 0.13208462 -16.60662 0 77700 -16.60662 -16.60662 0.048140729 -0.034517667 0.12204739 0.056892463 -16.60662 0 77800 -16.60662 -16.60662 -0.00050521132 -0.0063717797 0.0057436951 -0.00088754934 -16.60662 0 77811 -16.60662 -16.60662 1.9731999e-05 -0.00034827793 0.00044978863 -4.2314703e-05 -16.60662 0 Loop time of 0.694106 on 1 procs for 368 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 = -16.6066073534 -16.6066199477 -16.6066199477 Force two-norm initial, final = 0.018284 1.2683e-06 Force max component initial, final = 0.0172425 2.66062e-07 Final line search alpha, max atom move = 0.5 1.33031e-07 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56926 | 0.56926 | 0.56926 | 0.0 | 82.01 Neigh | 0.004009 | 0.004009 | 0.004009 | 0.0 | 0.58 Comm | 0.025914 | 0.025914 | 0.025914 | 0.0 | 3.73 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.04 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.07 Other | | 0.09416 | | | 13.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 77811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77811 -16.608695 -16.608695 -19.747228 5.421225 -0.7615149 -63.901395 -16.608695 0 77900 -16.608752 -16.608752 -2.071761 -2.7017684 -0.86505674 -2.6484577 -16.608752 0 78000 -16.608754 -16.608754 0.38476526 -0.047309488 0.53321325 0.66839201 -16.608754 0 78100 -16.608754 -16.608754 0.16824921 0.12088147 0.24428715 0.139579 -16.608754 0 78200 -16.608754 -16.608754 0.00083071804 0.02243786 0.018539833 -0.038485539 -16.608754 0 78300 -16.608754 -16.608754 -3.3743827e-05 -3.2534637e-05 -4.0337511e-05 -2.8359333e-05 -16.608754 0 78347 -16.608754 -16.608754 -3.8352746e-05 -4.2218082e-05 -3.1407943e-05 -4.1432213e-05 -16.608754 0 Loop time of 1.06501 on 1 procs for 536 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 = -16.6086951053 -16.6087540354 -16.6087540354 Force two-norm initial, final = 0.0398895 3.98369e-08 Force max component initial, final = 0.0377991 2.49694e-08 Final line search alpha, max atom move = 1 2.49694e-08 Iterations, force evaluations = 536 1071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88876 | 0.88876 | 0.88876 | 0.0 | 83.45 Neigh | 0.0039711 | 0.0039711 | 0.0039711 | 0.0 | 0.37 Comm | 0.048436 | 0.048436 | 0.048436 | 0.0 | 4.55 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.0025673 | 0.0025673 | 0.0025673 | 0.0 | 0.24 Other | | 0.1211 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78347 -16.611937 -16.611937 -29.723501 8.0386286 -0.44262976 -96.766503 -16.611937 0 78400 -16.612069 -16.612069 2.5764926 1.4052739 1.9057541 4.4184498 -16.612069 0 78500 -16.612075 -16.612075 0.88246712 1.4460744 1.7802117 -0.57888473 -16.612075 0 78600 -16.612076 -16.612076 0.20060681 0.33728724 -0.20408142 0.46861462 -16.612076 0 78700 -16.612076 -16.612076 0.039790722 0.87084687 -0.31377512 -0.43769959 -16.612076 0 78800 -16.612076 -16.612076 0.00013764981 4.2465054e-05 -4.8994039e-05 0.0004194784 -16.612076 0 78900 -16.612076 -16.612076 2.7371176e-06 1.4932995e-06 3.7090895e-06 3.0089638e-06 -16.612076 0 79000 -16.612076 -16.612076 -6.3336719e-08 1.9680826e-08 -1.0207514e-07 -1.0761584e-07 -16.612076 0 79100 -16.612076 -16.612076 -8.545966e-10 -2.8070409e-09 9.6768979e-11 1.4648218e-10 -16.612076 0 79149 -16.612076 -16.612076 -7.697291e-10 -1.6605722e-09 3.8147664e-10 -1.0300918e-09 -16.612076 0 Loop time of 2.51585 on 1 procs for 802 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6119372051 -16.6120757038 -16.6120757038 Force two-norm initial, final = 0.0604294 1.19907e-12 Force max component initial, final = 0.0572321 9.81926e-13 Final line search alpha, max atom move = 1 9.81926e-13 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0245 | 2.0245 | 2.0245 | 0.0 | 80.47 Neigh | 0.036763 | 0.036763 | 0.036763 | 0.0 | 1.46 Comm | 0.16976 | 0.16976 | 0.16976 | 0.0 | 6.75 Output | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.02 Modify | 0.013974 | 0.013974 | 0.013974 | 0.0 | 0.56 Other | | 0.2704 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 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 : 79149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79149 -16.616378 -16.616378 -41.523005 9.4309886 -2.788813 -131.21119 -16.616378 0 79200 -16.616625 -16.616625 1.384325 2.6131413 -11.145041 12.684875 -16.616625 0 79300 -16.616634 -16.616634 -0.15736452 -0.25808566 -0.25122768 0.037219783 -16.616634 0 79400 -16.616634 -16.616634 0.020469969 0.028917852 -0.0039225191 0.036414573 -16.616634 0 79500 -16.616634 -16.616634 0.0042637786 0.013589436 -0.0039556808 0.003157581 -16.616634 0 79600 -16.616634 -16.616634 3.2206591e-06 9.1645045e-06 8.3060847e-06 -7.8086119e-06 -16.616634 0 79641 -16.616634 -16.616634 4.7290041e-08 4.056873e-08 5.5353441e-08 4.5947952e-08 -16.616634 0 Loop time of 1.38225 on 1 procs for 492 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 = -16.6163777966 -16.6166337595 -16.6166337595 Force two-norm initial, final = 0.0818248 1.84434e-10 Force max component initial, final = 0.0775886 3.98617e-11 Final line search alpha, max atom move = 0.5 1.99308e-11 Iterations, force evaluations = 492 983 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1219 | 1.1219 | 1.1219 | 0.0 | 81.17 Neigh | 0.011969 | 0.011969 | 0.011969 | 0.0 | 0.87 Comm | 0.070075 | 0.070075 | 0.070075 | 0.0 | 5.07 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.02 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.06 Other | | 0.1771 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62939 ave 62939 max 62939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62939 Ave neighs/atom = 542.578 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79641 -16.622086 -16.622086 -50.673065 11.712579 -0.57155535 -163.16022 -16.622086 0 79700 -16.62248 -16.62248 -1.7053599 -0.4997651 -2.6888247 -1.9274898 -16.62248 0 79800 -16.622492 -16.622492 -0.38553082 -0.42225115 -0.54832306 -0.18601825 -16.622492 0 79900 -16.622492 -16.622492 0.22868289 0.46183604 0.31433076 -0.090118116 -16.622492 0 80000 -16.622492 -16.622492 0.043841398 0.033637519 0.045850267 0.052036409 -16.622492 0 80100 -16.622492 -16.622492 0.00018543783 -0.00040601131 -0.00017440687 0.0011367317 -16.622492 0 80200 -16.622492 -16.622492 6.7802425e-06 4.819909e-08 -5.0210293e-05 7.0502821e-05 -16.622492 0 80300 -16.622492 -16.622492 3.2826815e-06 2.5891355e-05 -3.9054976e-05 2.3011666e-05 -16.622492 0 80400 -16.622492 -16.622492 1.8039082e-07 1.8352618e-07 3.1428484e-07 4.3361445e-08 -16.622492 0 80500 -16.622492 -16.622492 1.4542032e-07 2.5070104e-07 1.4034989e-07 4.5210028e-08 -16.622492 0 80521 -16.622492 -16.622492 -1.1700026e-09 -7.3971144e-09 -6.1066935e-09 9.9938e-09 -16.622492 0 Loop time of 2.05259 on 1 procs for 880 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6220863148 -16.6224922562 -16.6224922562 Force two-norm initial, final = 0.101797 9.78285e-12 Force max component initial, final = 0.0964542 5.90794e-12 Final line search alpha, max atom move = 1 5.90794e-12 Iterations, force evaluations = 880 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7778 | 1.7778 | 1.7778 | 0.0 | 86.61 Neigh | 0.030617 | 0.030617 | 0.030617 | 0.0 | 1.49 Comm | 0.067093 | 0.067093 | 0.067093 | 0.0 | 3.27 Output | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.02 Modify | 0.0016143 | 0.0016143 | 0.0016143 | 0.0 | 0.08 Other | | 0.175 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62908 ave 62908 max 62908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62908 Ave neighs/atom = 542.31 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 : 80521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80521 -16.629129 -16.629129 -61.493259 11.517203 -0.45688514 -195.54009 -16.629129 0 80600 -16.629716 -16.629716 -1.0542571 2.7676641 -2.6036862 -3.3267491 -16.629716 0 80700 -16.629724 -16.629724 -0.037468485 -0.17420913 0.15826561 -0.096461932 -16.629724 0 80800 -16.629724 -16.629724 -0.0037448501 -0.0011854514 -0.0050033807 -0.0050457181 -16.629724 0 80900 -16.629724 -16.629724 0.00020307776 0.00018434656 0.00040648187 1.8404841e-05 -16.629724 0 81000 -16.629724 -16.629724 8.0733762e-06 1.4834906e-05 -1.8554573e-06 1.124068e-05 -16.629724 0 81100 -16.629724 -16.629724 -9.5381394e-06 -4.5764913e-06 -1.5390649e-05 -8.6472775e-06 -16.629724 0 81157 -16.629724 -16.629724 -7.3793929e-08 1.1193193e-06 -8.761064e-07 -4.6459468e-07 -16.629724 0 Loop time of 1.87089 on 1 procs for 636 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 = -16.6291286599 -16.6297238836 -16.6297238836 Force two-norm initial, final = 0.121948 8.86705e-10 Force max component initial, final = 0.115557 6.61173e-10 Final line search alpha, max atom move = 1 6.61173e-10 Iterations, force evaluations = 636 1271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6021 | 1.6021 | 1.6021 | 0.0 | 85.63 Neigh | 0.023116 | 0.023116 | 0.023116 | 0.0 | 1.24 Comm | 0.067718 | 0.067718 | 0.067718 | 0.0 | 3.62 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.02 Modify | 0.0011494 | 0.0011494 | 0.0011494 | 0.0 | 0.06 Other | | 0.1765 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62909 ave 62909 max 62909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62909 Ave neighs/atom = 542.319 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 : 81157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81157 -16.637583 -16.637583 -71.888116 10.954963 -0.15155214 -226.46776 -16.637583 0 81200 -16.638365 -16.638365 -3.8070058 -7.1367085 0.096391295 -4.3807001 -16.638365 0 81300 -16.638395 -16.638395 1.6295392 2.1738975 0.94669943 1.7680208 -16.638395 0 81400 -16.638399 -16.638399 1.4527329 0.38999052 2.4343984 1.5338099 -16.638399 0 81500 -16.6384 -16.6384 0.76745214 1.5317695 -0.29727456 1.0678615 -16.6384 0 81600 -16.638401 -16.638401 -0.0099139863 -0.016349619 -0.035747309 0.022354969 -16.638401 0 81700 -16.638401 -16.638401 5.7390435e-05 -0.00049968514 0.00045183154 0.0002200249 -16.638401 0 81800 -16.638401 -16.638401 -3.6653569e-05 -5.3209615e-05 -2.8986864e-06 -5.3852404e-05 -16.638401 0 81871 -16.638401 -16.638401 6.9939786e-08 1.0446779e-07 6.9235386e-08 3.6116178e-08 -16.638401 0 Loop time of 2.70189 on 1 procs for 714 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6375829594 -16.6384012539 -16.6384012539 Force two-norm initial, final = 0.141264 3.48644e-09 Force max component initial, final = 0.133779 8.86774e-10 Final line search alpha, max atom move = 0.5 4.43387e-10 Iterations, force evaluations = 714 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2691 | 2.2691 | 2.2691 | 0.0 | 83.98 Neigh | 0.079753 | 0.079753 | 0.079753 | 0.0 | 2.95 Comm | 0.12335 | 0.12335 | 0.12335 | 0.0 | 4.57 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.01 Modify | 0.0015171 | 0.0015171 | 0.0015171 | 0.0 | 0.06 Other | | 0.2278 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62877 ave 62877 max 62877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62877 Ave neighs/atom = 542.043 Neighbor list builds = 27 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 : 81871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81871 -16.647498 -16.647498 -82.758746 7.604139 0.2884036 -256.16878 -16.647498 0 81900 -16.648485 -16.648485 -20.972672 25.990541 -41.939966 -46.96859 -16.648485 0 82000 -16.648571 -16.648571 0.0039081251 0.041034274 0.76997031 -0.79928021 -16.648571 0 82100 -16.648571 -16.648571 -0.18024001 -0.15108313 -0.21670486 -0.17293205 -16.648571 0 82200 -16.648571 -16.648571 -0.00022286342 -0.049706936 0.093866697 -0.044828351 -16.648571 0 82300 -16.648571 -16.648571 -0.0038396517 -0.0061656472 -0.0017070987 -0.003646209 -16.648571 0 82400 -16.648571 -16.648571 -3.4072356e-06 0.00011352357 0.00015066058 -0.00027440585 -16.648571 0 82500 -16.648571 -16.648571 9.2746408e-06 1.1536774e-05 8.0392862e-06 8.2478628e-06 -16.648571 0 82579 -16.648571 -16.648571 -5.116261e-07 -5.2328437e-07 -4.8989178e-07 -5.2170216e-07 -16.648571 0 Loop time of 1.97276 on 1 procs for 708 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6474975312 -16.6485714951 -16.6485714951 Force two-norm initial, final = 0.159789 1.48471e-09 Force max component initial, final = 0.151251 3.20003e-10 Final line search alpha, max atom move = 0.5 1.60002e-10 Iterations, force evaluations = 708 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5491 | 1.5491 | 1.5491 | 0.0 | 78.52 Neigh | 0.058524 | 0.058524 | 0.058524 | 0.0 | 2.97 Comm | 0.12931 | 0.12931 | 0.12931 | 0.0 | 6.55 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.02 Modify | 0.0014567 | 0.0014567 | 0.0014567 | 0.0 | 0.07 Other | | 0.2341 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 82579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82579 -16.658882 -16.658882 -93.024543 2.1558091 1.4857253 -282.71516 -16.658882 0 82600 -16.66007 -16.66007 -25.220449 -39.918253 -21.97478 -13.768315 -16.66007 0 82700 -16.660216 -16.660216 0.095325899 -0.58233586 1.1099951 -0.24168159 -16.660216 0 82800 -16.660217 -16.660217 0.28265936 0.65987347 0.046171447 0.14193316 -16.660217 0 82900 -16.660217 -16.660217 0.18826215 -0.035469742 0.37271743 0.22753877 -16.660217 0 83000 -16.660217 -16.660217 -0.043278006 -0.027973841 -0.022078759 -0.079781416 -16.660217 0 83100 -16.660217 -16.660217 0.00057638847 0.0015103401 -0.00079023405 0.0010090593 -16.660217 0 83200 -16.660217 -16.660217 -8.1004933e-06 1.3943438e-06 -4.5233736e-08 -2.565059e-05 -16.660217 0 83210 -16.660217 -16.660217 1.0769476e-05 -3.4978953e-05 3.1935614e-05 3.5351767e-05 -16.660217 0 Loop time of 1.11951 on 1 procs for 631 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6588821956 -16.6602173075 -16.6602173075 Force two-norm initial, final = 0.176425 3.62405e-08 Force max component initial, final = 0.166835 2.08622e-08 Final line search alpha, max atom move = 1 2.08622e-08 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89235 | 0.89235 | 0.89235 | 0.0 | 79.71 Neigh | 0.065345 | 0.065345 | 0.065345 | 0.0 | 5.84 Comm | 0.046433 | 0.046433 | 0.046433 | 0.0 | 4.15 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.03 Modify | 0.00096941 | 0.00096941 | 0.00096941 | 0.0 | 0.09 Other | | 0.1141 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63018 ave 63018 max 63018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63018 Ave neighs/atom = 543.259 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 : 83210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83210 -16.671596 -16.671596 -100.76262 -4.5619756 4.6701539 -302.39605 -16.671596 0 83300 -16.673158 -16.673158 -1.0517343 -1.6608185 -0.96243051 -0.5319538 -16.673158 0 83400 -16.673164 -16.673164 0.5092646 0.83985352 0.18467371 0.50326658 -16.673164 0 83500 -16.673164 -16.673164 -0.043307074 0.15428081 -0.19349361 -0.090708424 -16.673164 0 83600 -16.673164 -16.673164 -0.012842505 -0.10843491 -0.058610917 0.12851831 -16.673164 0 83700 -16.673164 -16.673164 -2.9146505e-05 2.8628542e-05 -0.00020831027 9.2242211e-05 -16.673164 0 83701 -16.673164 -16.673164 -2.9146505e-05 2.8628542e-05 -0.00020831027 9.2242211e-05 -16.673164 0 Loop time of 1.37263 on 1 procs for 491 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6715958638 -16.6731640496 -16.6731640496 Force two-norm initial, final = 0.188958 2.61326e-07 Force max component initial, final = 0.178344 1.22786e-07 Final line search alpha, max atom move = 0.5 6.13928e-08 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1084 | 1.1084 | 1.1084 | 0.0 | 80.75 Neigh | 0.02686 | 0.02686 | 0.02686 | 0.0 | 1.96 Comm | 0.08952 | 0.08952 | 0.08952 | 0.0 | 6.52 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.02 Modify | 0.0010507 | 0.0010507 | 0.0010507 | 0.0 | 0.08 Other | | 0.1465 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63018 ave 63018 max 63018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63018 Ave neighs/atom = 543.259 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 : 83701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83701 -16.685288 -16.685288 -105.87035 -14.991416 9.3226279 -311.94227 -16.685288 0 83800 -16.686989 -16.686989 -1.5701787 -3.8107281 1.2251373 -2.1249452 -16.686989 0 83900 -16.687002 -16.687002 -0.12756269 -0.050961335 -0.0049496672 -0.32677706 -16.687002 0 84000 -16.687002 -16.687002 0.093719888 0.047054088 0.14767362 0.086431957 -16.687002 0 84100 -16.687002 -16.687002 0.0010714727 -0.038589529 0.043858129 -0.0020541814 -16.687002 0 84200 -16.687002 -16.687002 1.1934919e-06 2.6650265e-05 5.9998193e-05 -8.3067981e-05 -16.687002 0 84215 -16.687002 -16.687002 4.6600552e-07 1.6289662e-05 -1.5999884e-05 1.1082384e-06 -16.687002 0 Loop time of 1.05516 on 1 procs for 514 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.68528751 -16.6870016985 -16.6870016985 Force two-norm initial, final = 0.195406 4.86183e-08 Force max component initial, final = 0.183859 1.06031e-08 Final line search alpha, max atom move = 0.5 5.30154e-09 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8618 | 0.8618 | 0.8618 | 0.0 | 81.68 Neigh | 0.023109 | 0.023109 | 0.023109 | 0.0 | 2.19 Comm | 0.054428 | 0.054428 | 0.054428 | 0.0 | 5.16 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.03 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.07 Other | | 0.1148 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84215 -16.699255 -16.699255 -105.58422 -28.490678 16.716034 -304.97803 -16.699255 0 84300 -16.700903 -16.700903 11.341834 -5.3570883 11.185978 28.196612 -16.700903 0 84400 -16.700918 -16.700918 -0.27658008 -0.84346835 -0.59928315 0.61301127 -16.700918 0 84500 -16.700918 -16.700918 0.031222845 0.076065572 0.13165071 -0.11404775 -16.700918 0 84600 -16.700918 -16.700918 0.10140632 0.10177404 0.18461917 0.017825742 -16.700918 0 84700 -16.700918 -16.700918 -0.00073769373 -0.0034281774 -0.0020866466 0.0033017428 -16.700918 0 84800 -16.700918 -16.700918 -4.467725e-05 6.6256475e-05 9.9735527e-06 -0.00021026178 -16.700918 0 84900 -16.700918 -16.700918 9.2471325e-06 5.5330763e-06 8.5390687e-06 1.3669253e-05 -16.700918 0 84923 -16.700918 -16.700918 1.6027615e-07 1.6457121e-07 1.5544765e-07 1.608096e-07 -16.700918 0 Loop time of 1.89493 on 1 procs for 708 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 = -16.6992553635 -16.7009179327 -16.7009179327 Force two-norm initial, final = 0.192032 3.99694e-10 Force max component initial, final = 0.17964 9.68687e-11 Final line search alpha, max atom move = 0.5 4.84344e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4934 | 1.4934 | 1.4934 | 0.0 | 78.81 Neigh | 0.061357 | 0.061357 | 0.061357 | 0.0 | 3.24 Comm | 0.071699 | 0.071699 | 0.071699 | 0.0 | 3.78 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.02 Modify | 0.0011337 | 0.0011337 | 0.0011337 | 0.0 | 0.06 Other | | 0.267 | | | 14.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 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 : 84923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84923 -16.712273 -16.712273 -98.780618 -45.093487 26.646643 -277.89501 -16.712273 0 85000 -16.713627 -16.713627 3.6265569 19.055473 -20.029782 11.85398 -16.713627 0 85100 -16.713639 -16.713639 -0.00094606528 -0.2692742 -0.044776 0.31121201 -16.713639 0 85200 -16.71364 -16.71364 0.045235402 0.03053144 0.035335916 0.069838851 -16.71364 0 85300 -16.71364 -16.71364 -2.3131236e-06 -0.0039722916 0.0070919734 -0.0031266212 -16.71364 0 85381 -16.71364 -16.71364 -0.0015102295 -0.0043796936 0.0015566099 -0.0017076049 -16.71364 0 Loop time of 0.845363 on 1 procs for 458 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7122726266 -16.7136395701 -16.7136395701 Force two-norm initial, final = 0.176763 2.93431e-06 Force max component initial, final = 0.16359 2.57672e-06 Final line search alpha, max atom move = 1 2.57672e-06 Iterations, force evaluations = 458 915 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71209 | 0.71209 | 0.71209 | 0.0 | 84.23 Neigh | 0.015958 | 0.015958 | 0.015958 | 0.0 | 1.89 Comm | 0.033204 | 0.033204 | 0.033204 | 0.0 | 3.93 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.09 Other | | 0.08323 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 Neighbor list builds = 16 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 : 85381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85381 -16.722741 -16.722741 -77.961087 -60.711655 41.870312 -215.04192 -16.722741 0 85400 -16.72347 -16.72347 5.2290898 5.8101483 7.9441589 1.9329622 -16.72347 0 85500 -16.723566 -16.723566 -0.45273584 -1.2686211 -2.7570643 2.6674779 -16.723566 0 85600 -16.723567 -16.723567 0.26423839 0.1948899 0.076305211 0.52152005 -16.723567 0 85700 -16.723567 -16.723567 0.27273473 0.42406815 0.26504192 0.12909412 -16.723567 0 85800 -16.723567 -16.723567 -0.0015291947 -0.0031001974 -0.00094417405 -0.00054321271 -16.723567 0 85900 -16.723567 -16.723567 -0.00020194215 -0.0006824199 0.00022213169 -0.00014553825 -16.723567 0 86000 -16.723567 -16.723567 -1.077313e-05 -4.5817862e-05 -3.5364837e-06 1.7034957e-05 -16.723567 0 86087 -16.723567 -16.723567 -8.437687e-10 -1.1875344e-09 3.298097e-08 -3.4324742e-08 -16.723567 0 Loop time of 1.28988 on 1 procs for 706 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 = -16.7227414928 -16.7235665996 -16.7235665996 Force two-norm initial, final = 0.141753 4.39199e-10 Force max component initial, final = 0.126523 8.08661e-11 Final line search alpha, max atom move = 0.5 4.04331e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0625 | 1.0625 | 1.0625 | 0.0 | 82.37 Neigh | 0.02691 | 0.02691 | 0.02691 | 0.0 | 2.09 Comm | 0.061225 | 0.061225 | 0.061225 | 0.0 | 4.75 Output | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.03 Modify | 0.0011806 | 0.0011806 | 0.0011806 | 0.0 | 0.09 Other | | 0.1377 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63234 ave 63234 max 63234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63234 Ave neighs/atom = 545.121 Neighbor list builds = 23 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86087 -16.729067 -16.729067 -48.634745 -76.229311 57.804962 -127.47989 -16.729067 0 86100 -16.729286 -16.729286 -10.467197 -28.864358 -7.4584772 4.921243 -16.729286 0 86200 -16.72935 -16.72935 -1.5098086 -1.6065316 -1.2476857 -1.6752086 -16.72935 0 86300 -16.729353 -16.729353 0.10528972 -0.0077718647 0.086038758 0.23760227 -16.729353 0 86400 -16.729353 -16.729353 0.035916291 0.0093938828 0.095790852 0.002564138 -16.729353 0 86500 -16.729353 -16.729353 3.9510587e-05 0.00050441111 -0.0011790082 0.00079312882 -16.729353 0 86600 -16.729353 -16.729353 0.00027973976 0.00011330411 0.00041812788 0.00030778728 -16.729353 0 86700 -16.729353 -16.729353 -2.9481842e-06 4.1217016e-06 -6.1505867e-06 -6.8156674e-06 -16.729353 0 86728 -16.729353 -16.729353 2.5737025e-05 3.1148993e-05 2.3089022e-05 2.297306e-05 -16.729353 0 Loop time of 1.23355 on 1 procs for 641 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 = -16.7290671333 -16.7293531948 -16.7293531948 Force two-norm initial, final = 0.0978221 2.65809e-08 Force max component initial, final = 0.0749754 1.83189e-08 Final line search alpha, max atom move = 1 1.83189e-08 Iterations, force evaluations = 641 1281 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0198 | 1.0198 | 1.0198 | 0.0 | 82.67 Neigh | 0.025445 | 0.025445 | 0.025445 | 0.0 | 2.06 Comm | 0.05264 | 0.05264 | 0.05264 | 0.0 | 4.27 Output | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.03 Modify | 0.0011373 | 0.0011373 | 0.0011373 | 0.0 | 0.09 Other | | 0.1342 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 86728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86728 -16.730549 -16.730549 -10.105195 -77.056172 73.047503 -26.306917 -16.730549 0 86800 -16.730571 -16.730571 -0.62283662 -0.95320793 -0.39658349 -0.51871844 -16.730571 0 86900 -16.730572 -16.730572 -0.0018820641 0.096247136 0.1379916 -0.23988493 -16.730572 0 87000 -16.730572 -16.730572 -0.12556333 -0.019072631 -0.092623777 -0.26499359 -16.730572 0 87100 -16.730572 -16.730572 -0.0025474258 0.0051683359 0.0028534799 -0.015664093 -16.730572 0 87200 -16.730572 -16.730572 4.2956899e-05 0.00046077809 0.00028700252 -0.00061890991 -16.730572 0 87300 -16.730572 -16.730572 9.9341338e-05 0.00034511061 0.00022507049 -0.00027215709 -16.730572 0 87400 -16.730572 -16.730572 3.817092e-06 9.273271e-06 6.4074554e-06 -4.2294503e-06 -16.730572 0 87434 -16.730572 -16.730572 6.805935e-10 1.4187652e-08 -1.6976492e-08 4.8306213e-09 -16.730572 0 Loop time of 1.56888 on 1 procs for 706 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 = -16.7305485596 -16.7305715607 -16.7305715607 Force two-norm initial, final = 0.064591 2.49061e-10 Force max component initial, final = 0.0453092 5.47737e-11 Final line search alpha, max atom move = 0.5 2.73869e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3341 | 1.3341 | 1.3341 | 0.0 | 85.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064437 | 0.064437 | 0.064437 | 0.0 | 4.11 Output | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.03 Modify | 0.0012984 | 0.0012984 | 0.0012984 | 0.0 | 0.08 Other | | 0.1687 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 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 : 87434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87434 -16.727271 -16.727271 27.760477 5.261307 4.2201707 73.799955 -16.727271 0 87500 -16.727358 -16.727358 0.1396732 0.047010299 -0.23227073 0.60428001 -16.727358 0 87600 -16.727359 -16.727359 -0.046807527 -0.045870047 -0.045466524 -0.049086009 -16.727359 0 87700 -16.727359 -16.727359 0.006154923 0.0075050878 0.0065633001 0.004396381 -16.727359 0 87800 -16.727359 -16.727359 0.00058918228 0.0014871834 0.00086963887 -0.00058927538 -16.727359 0 87900 -16.727359 -16.727359 0.00032033898 0.00033861478 0.00024207869 0.00038032346 -16.727359 0 87932 -16.727359 -16.727359 2.6209942e-06 0.00013622237 6.1550829e-05 -0.00018991022 -16.727359 0 Loop time of 1.31667 on 1 procs for 498 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7272705712 -16.7273588219 -16.7273588219 Force two-norm initial, final = 0.0466274 1.43713e-07 Force max component initial, final = 0.0433926 1.11658e-07 Final line search alpha, max atom move = 1 1.11658e-07 Iterations, force evaluations = 498 995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1254 | 1.1254 | 1.1254 | 0.0 | 85.47 Neigh | 0.0067148 | 0.0067148 | 0.0067148 | 0.0 | 0.51 Comm | 0.044323 | 0.044323 | 0.044323 | 0.0 | 3.37 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.02 Modify | 0.0010858 | 0.0010858 | 0.0010858 | 0.0 | 0.08 Other | | 0.1389 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 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 : 87932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87932 -16.723975 -16.723975 28.907235 -68.726904 77.688915 77.759695 -16.723975 0 88000 -16.72408 -16.72408 2.2936729 2.739672 0.88707537 3.2542712 -16.72408 0 88100 -16.724081 -16.724081 -0.069939617 -0.065594096 -0.10738958 -0.036835176 -16.724081 0 88200 -16.724081 -16.724081 -0.021450585 -0.019039952 -0.11186737 0.066555572 -16.724081 0 88300 -16.724081 -16.724081 0.027668097 0.047335594 0.0085246243 0.027144072 -16.724081 0 88400 -16.724081 -16.724081 0.00610633 0.011664774 0.00061545658 0.006038759 -16.724081 0 88500 -16.724081 -16.724081 0.0021993715 0.0034644894 0.0009436869 0.0021899382 -16.724081 0 88600 -16.724081 -16.724081 0.0008025137 0.0013947524 0.00023065669 0.00078213206 -16.724081 0 88644 -16.724081 -16.724081 1.4477114e-07 -3.9925536e-06 -4.562163e-06 8.98903e-06 -16.724081 0 Loop time of 2.49323 on 1 procs for 712 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 = -16.7239748819 -16.7240807166 -16.7240807166 Force two-norm initial, final = 0.0781763 2.11878e-08 Force max component initial, final = 0.0457263 5.28577e-09 Final line search alpha, max atom move = 0.5 2.64288e-09 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9981 | 1.9981 | 1.9981 | 0.0 | 80.14 Neigh | 0.0063641 | 0.0063641 | 0.0063641 | 0.0 | 0.26 Comm | 0.13463 | 0.13463 | 0.13463 | 0.0 | 5.40 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.01 Modify | 0.0014601 | 0.0014601 | 0.0014601 | 0.0 | 0.06 Other | | 0.3523 | | | 14.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63226 ave 63226 max 63226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63226 Ave neighs/atom = 545.052 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88644 -16.718467 -16.718467 48.863585 -60.433691 76.242518 130.78193 -16.718467 0 88700 -16.718726 -16.718726 -4.3041179 -3.3332754 -4.1255767 -5.4535017 -16.718726 0 88800 -16.718732 -16.718732 0.17514915 0.17525019 0.42942454 -0.079227296 -16.718732 0 88900 -16.718732 -16.718732 0.098425311 -0.23519894 0.028157354 0.50231752 -16.718732 0 89000 -16.718732 -16.718732 -0.000139621 0.019642468 0.020427068 -0.040488399 -16.718732 0 89045 -16.718732 -16.718732 -0.00014902693 -0.0015081126 0.0014008512 -0.00033981944 -16.718732 0 Loop time of 1.63479 on 1 procs for 401 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 = -16.718467312 -16.7187317819 -16.7187317819 Force two-norm initial, final = 0.100049 2.14235e-06 Force max component initial, final = 0.0769155 8.87335e-07 Final line search alpha, max atom move = 0.5 4.43667e-07 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.311 | 1.311 | 1.311 | 0.0 | 80.19 Neigh | 0.0444 | 0.0444 | 0.0444 | 0.0 | 2.72 Comm | 0.096758 | 0.096758 | 0.096758 | 0.0 | 5.92 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 0.06 Other | | 0.1815 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 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 : 89045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89045 -16.712337 -16.712337 55.753413 -50.138702 67.333905 150.06504 -16.712337 0 89100 -16.712662 -16.712662 -0.29714332 1.6602691 -7.0901217 4.5384227 -16.712662 0 89200 -16.712673 -16.712673 0.1424406 -0.40926189 1.3372234 -0.50063973 -16.712673 0 89300 -16.712673 -16.712673 0.095636919 -0.18899217 0.20059527 0.27530766 -16.712673 0 89400 -16.712673 -16.712673 -0.018403025 -0.020397422 -0.011466226 -0.023345426 -16.712673 0 89500 -16.712673 -16.712673 4.2902888e-05 -2.2507549e-05 0.00013984199 1.1374221e-05 -16.712673 0 89600 -16.712673 -16.712673 1.5582048e-09 5.1711392e-09 -4.4591393e-09 3.9626146e-09 -16.712673 0 89613 -16.712673 -16.712673 -1.1952181e-08 -1.7440586e-08 2.6491275e-08 -4.4907233e-08 -16.712673 0 Loop time of 2.03656 on 1 procs for 568 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7123374872 -16.7126732241 -16.7126732241 Force two-norm initial, final = 0.106288 4.25382e-11 Force max component initial, final = 0.088275 2.6415e-11 Final line search alpha, max atom move = 1 2.6415e-11 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7409 | 1.7409 | 1.7409 | 0.0 | 85.48 Neigh | 0.01169 | 0.01169 | 0.01169 | 0.0 | 0.57 Comm | 0.059848 | 0.059848 | 0.059848 | 0.0 | 2.94 Output | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.02 Modify | 0.0010355 | 0.0010355 | 0.0010355 | 0.0 | 0.05 Other | | 0.2227 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63210 ave 63210 max 63210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63210 Ave neighs/atom = 544.914 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 : 89613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89613 -16.706568 -16.706568 52.913684 -41.395578 56.294386 143.84224 -16.706568 0 89700 -16.706874 -16.706874 2.0910016 4.6830715 3.9255696 -2.3356364 -16.706874 0 89800 -16.706875 -16.706875 0.018863059 -0.023284571 0.086535836 -0.0066620867 -16.706875 0 89900 -16.706875 -16.706875 0.0013125111 0.00194748 0.0012507761 0.00073927724 -16.706875 0 89968 -16.706875 -16.706875 -3.1842037e-06 3.5641032e-06 -1.8125702e-05 5.0089876e-06 -16.706875 0 Loop time of 1.25827 on 1 procs for 355 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 = -16.7065682536 -16.7068746279 -16.7068746279 Force two-norm initial, final = 0.0991421 2.95414e-07 Force max component initial, final = 0.0846353 7.54865e-08 Final line search alpha, max atom move = 0.5 3.77433e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97968 | 0.97968 | 0.97968 | 0.0 | 77.86 Neigh | 0.027322 | 0.027322 | 0.027322 | 0.0 | 2.17 Comm | 0.10335 | 0.10335 | 0.10335 | 0.0 | 8.21 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.06 Other | | 0.147 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89968 -16.701716 -16.701716 45.479417 -30.803181 45.062219 122.17921 -16.701716 0 90000 -16.701927 -16.701927 -2.3866154 -3.9814177 -1.1919471 -1.9864815 -16.701927 0 90100 -16.701938 -16.701938 -0.53431371 1.5034173 -1.6083577 -1.4980007 -16.701938 0 90200 -16.701938 -16.701938 0.35783596 0.64502983 0.60199751 -0.17351945 -16.701938 0 90300 -16.701938 -16.701938 0.0024664895 -0.11270847 0.20900699 -0.088899054 -16.701938 0 90400 -16.701938 -16.701938 -0.07035805 -0.11805546 -0.049149336 -0.043869357 -16.701938 0 90500 -16.701938 -16.701938 0.010951759 0.0071239485 0.011835544 0.013895785 -16.701938 0 90600 -16.701938 -16.701938 -0.0091661599 -0.012610274 -0.0075643471 -0.0073238582 -16.701938 0 90700 -16.701938 -16.701938 0.010279942 0.016124558 0.0057490557 0.0089662111 -16.701938 0 90800 -16.701938 -16.701938 -0.0014450801 -0.00066070759 -0.0021145864 -0.0015599462 -16.701938 0 90854 -16.701938 -16.701938 -0.00052943892 -0.0008189884 -0.00017880279 -0.00059052558 -16.701938 0 Loop time of 2.5706 on 1 procs for 886 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 = -16.7017156043 -16.7019382282 -16.7019382282 Force two-norm initial, final = 0.0830988 8.06146e-07 Force max component initial, final = 0.0719062 4.82139e-07 Final line search alpha, max atom move = 1 4.82139e-07 Iterations, force evaluations = 886 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1589 | 2.1589 | 2.1589 | 0.0 | 83.98 Neigh | 0.023739 | 0.023739 | 0.023739 | 0.0 | 0.92 Comm | 0.12275 | 0.12275 | 0.12275 | 0.0 | 4.78 Output | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.02 Modify | 0.0018272 | 0.0018272 | 0.0018272 | 0.0 | 0.07 Other | | 0.2629 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90854 -16.698069 -16.698069 33.687444 -22.005929 31.304907 91.763355 -16.698069 0 90900 -16.698192 -16.698192 -5.6086206 -9.8507708 -7.9917826 1.0166916 -16.698192 0 91000 -16.698196 -16.698196 -0.023520519 -0.33494871 -0.35042058 0.61480774 -16.698196 0 91100 -16.698196 -16.698196 0.016967861 0.031981625 0.0023680994 0.016553859 -16.698196 0 91200 -16.698196 -16.698196 1.9453372e-05 0.00088150929 -0.00083592053 1.2771355e-05 -16.698196 0 91300 -16.698196 -16.698196 3.8947402e-06 3.9320775e-05 -5.5952668e-05 2.8316114e-05 -16.698196 0 91400 -16.698196 -16.698196 -3.6980002e-06 -3.1399027e-06 -6.8673684e-06 -1.0867296e-06 -16.698196 0 91500 -16.698196 -16.698196 -8.7942885e-07 -4.2145141e-07 -1.0231273e-06 -1.1937078e-06 -16.698196 0 91512 -16.698196 -16.698196 1.190832e-07 1.2142223e-07 1.4278768e-07 9.3039695e-08 -16.698196 0 Loop time of 2.19292 on 1 procs for 658 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6980692006 -16.6981964877 -16.6981964877 Force two-norm initial, final = 0.0618251 1.4616e-10 Force max component initial, final = 0.0540169 8.40638e-11 Final line search alpha, max atom move = 1 8.40638e-11 Iterations, force evaluations = 658 1315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.808 | 1.808 | 1.808 | 0.0 | 82.45 Neigh | 0.012866 | 0.012866 | 0.012866 | 0.0 | 0.59 Comm | 0.12858 | 0.12858 | 0.12858 | 0.0 | 5.86 Output | 0.0085039 | 0.0085039 | 0.0085039 | 0.0 | 0.39 Modify | 0.0012989 | 0.0012989 | 0.0012989 | 0.0 | 0.06 Other | | 0.2337 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 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 : 91512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91512 -16.695783 -16.695783 20.746726 -14.006021 18.619519 57.62668 -16.695783 0 91600 -16.695833 -16.695833 0.026656311 0.038988874 0.041272062 -0.00029200376 -16.695833 0 91700 -16.695833 -16.695833 0.0032600509 0.0041768653 0.0032588101 0.0023444774 -16.695833 0 91714 -16.695833 -16.695833 -0.00087267865 -0.0017661706 -0.00010616451 -0.00074570084 -16.695833 0 Loop time of 0.743668 on 1 procs for 202 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 = -16.6957825044 -16.6958334132 -16.6958334132 Force two-norm initial, final = 0.0386724 2.18608e-06 Force max component initial, final = 0.0339276 1.03997e-06 Final line search alpha, max atom move = 0.5 5.19983e-07 Iterations, force evaluations = 202 404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61712 | 0.61712 | 0.61712 | 0.0 | 82.98 Neigh | 0.0057142 | 0.0057142 | 0.0057142 | 0.0 | 0.77 Comm | 0.031504 | 0.031504 | 0.031504 | 0.0 | 4.24 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.03 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.07 Other | | 0.08862 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63098 ave 63098 max 63098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63098 Ave neighs/atom = 543.948 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91714 -16.694929 -16.694929 9.256441 -4.6866065 9.1166945 23.339235 -16.694929 0 91800 -16.694937 -16.694937 -0.1539713 -0.21896716 -0.11345265 -0.1294941 -16.694937 0 91900 -16.694937 -16.694937 -0.019953773 0.00058356014 -0.027223312 -0.033221568 -16.694937 0 91988 -16.694937 -16.694937 -0.0021344247 -0.010445181 0.00067844406 0.0033634627 -16.694937 0 Loop time of 0.699602 on 1 procs for 274 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 = -16.6949289678 -16.6949369475 -16.6949369475 Force two-norm initial, final = 0.0157739 6.72645e-06 Force max component initial, final = 0.0137423 6.15055e-06 Final line search alpha, max atom move = 1 6.15055e-06 Iterations, force evaluations = 274 547 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57688 | 0.57688 | 0.57688 | 0.0 | 82.46 Neigh | 0.014333 | 0.014333 | 0.014333 | 0.0 | 2.05 Comm | 0.021225 | 0.021225 | 0.021225 | 0.0 | 3.03 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.07 Other | | 0.08658 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 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 : 91988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91988 -16.695516 -16.695516 -5.3861338 2.2175873 -4.6242208 -13.751768 -16.695516 0 92000 -16.695518 -16.695518 -2.6008346 -2.5886216 1.8100815 -7.0239636 -16.695518 0 92100 -16.695519 -16.695519 -0.071765418 -0.22114073 0.062512646 -0.056668172 -16.695519 0 92200 -16.695519 -16.695519 -0.013199158 -0.03480566 -0.0066118412 0.0018200257 -16.695519 0 92300 -16.695519 -16.695519 -0.00021872866 -0.00015888803 -3.0793186e-05 -0.00046650478 -16.695519 0 92357 -16.695519 -16.695519 -1.1275622e-06 -9.5917976e-07 -7.6064667e-07 -1.66286e-06 -16.695519 0 Loop time of 0.734049 on 1 procs for 369 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 = -16.6955157741 -16.6955186189 -16.6955186189 Force two-norm initial, final = 0.00910675 3.74648e-08 Force max component initial, final = 0.00809752 8.29889e-09 Final line search alpha, max atom move = 0.5 4.14944e-09 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58986 | 0.58986 | 0.58986 | 0.0 | 80.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031231 | 0.031231 | 0.031231 | 0.0 | 4.25 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.03 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.10 Other | | 0.112 | | | 15.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92357 -16.697536 -16.697536 -17.972396 10.854125 -16.088418 -48.682896 -16.697536 0 92400 -16.697571 -16.697571 1.0295266 0.0058830173 -1.0536428 4.1363395 -16.697571 0 92500 -16.697573 -16.697573 0.046976762 0.099615429 0.059802817 -0.018487959 -16.697573 0 92600 -16.697573 -16.697573 0.0046351302 0.014583179 0.017745564 -0.018423353 -16.697573 0 92616 -16.697573 -16.697573 0.00047213091 0.00058312671 0.0041622159 -0.0033289498 -16.697573 0 Loop time of 0.737758 on 1 procs for 259 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 = -16.6975359409 -16.6975725314 -16.6975725314 Force two-norm initial, final = 0.03252 3.85233e-06 Force max component initial, final = 0.0286654 2.4506e-06 Final line search alpha, max atom move = 1 2.4506e-06 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64174 | 0.64174 | 0.64174 | 0.0 | 86.99 Neigh | 0.0062211 | 0.0062211 | 0.0062211 | 0.0 | 0.84 Comm | 0.034399 | 0.034399 | 0.034399 | 0.0 | 4.66 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.06 Other | | 0.05479 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63090 ave 63090 max 63090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63090 Ave neighs/atom = 543.879 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 : 92616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92616 -16.700929 -16.700929 -28.460549 20.665873 -26.968283 -79.079236 -16.700929 0 92700 -16.701031 -16.701031 -0.35189031 0.45052165 -0.44157925 -1.0646133 -16.701031 0 92800 -16.701031 -16.701031 -0.29818383 -0.20443596 -0.28633804 -0.40377751 -16.701031 0 92900 -16.701031 -16.701031 0.009753461 0.060037759 0.014280848 -0.045058224 -16.701031 0 93000 -16.701031 -16.701031 0.0040566764 -0.0083321597 0.023492308 -0.0029901187 -16.701031 0 93100 -16.701031 -16.701031 1.2216338e-05 -6.8943435e-05 5.0939951e-05 5.4652498e-05 -16.701031 0 93200 -16.701031 -16.701031 9.9310208e-06 1.2120882e-05 3.1905167e-06 1.4481664e-05 -16.701031 0 93300 -16.701031 -16.701031 5.2942442e-07 -2.3612802e-07 7.4360642e-08 1.7500406e-06 -16.701031 0 93400 -16.701031 -16.701031 -1.5613895e-09 -3.8922408e-09 1.2162723e-09 -2.0082e-09 -16.701031 0 93464 -16.701031 -16.701031 -6.786177e-10 1.9149762e-09 -1.099098e-09 -2.8517313e-09 -16.701031 0 Loop time of 1.85075 on 1 procs for 848 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 = -16.7009294099 -16.7010310257 -16.7010310257 Force two-norm initial, final = 0.0534764 2.14006e-12 Force max component initial, final = 0.0465592 1.67904e-12 Final line search alpha, max atom move = 1 1.67904e-12 Iterations, force evaluations = 848 1695 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5308 | 1.5308 | 1.5308 | 0.0 | 82.71 Neigh | 0.036604 | 0.036604 | 0.036604 | 0.0 | 1.98 Comm | 0.07261 | 0.07261 | 0.07261 | 0.0 | 3.92 Output | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.02 Modify | 0.0016763 | 0.0016763 | 0.0016763 | 0.0 | 0.09 Other | | 0.2087 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93464 -16.705559 -16.705559 -39.847435 26.321833 -38.365511 -107.49863 -16.705559 0 93500 -16.705735 -16.705735 4.4512736 -2.1206771 -0.48168823 15.956186 -16.705735 0 93600 -16.705748 -16.705748 0.81578658 1.5211755 0.75182382 0.17436042 -16.705748 0 93700 -16.705748 -16.705748 0.16408591 0.26860022 0.12988046 0.093777048 -16.705748 0 93800 -16.705748 -16.705748 0.0052710539 0.021985142 0.014326121 -0.020498101 -16.705748 0 93900 -16.705748 -16.705748 -4.1177473e-05 -3.9328547e-05 9.8513094e-05 -0.00018271697 -16.705748 0 94000 -16.705748 -16.705748 -1.5909878e-05 -2.2829365e-05 -2.0709008e-05 -4.1912622e-06 -16.705748 0 94100 -16.705748 -16.705748 7.6735706e-08 -4.1346966e-07 -2.9728834e-07 9.4096511e-07 -16.705748 0 94200 -16.705748 -16.705748 1.4420448e-08 -6.4162831e-08 -7.6120835e-08 1.8354501e-07 -16.705748 0 94241 -16.705748 -16.705748 2.8140483e-07 3.3550158e-07 3.6038803e-07 1.4832487e-07 -16.705748 0 Loop time of 1.98042 on 1 procs for 777 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 = -16.7055589768 -16.7057478376 -16.7057478376 Force two-norm initial, final = 0.0727191 3.03186e-10 Force max component initial, final = 0.0632825 2.1212e-10 Final line search alpha, max atom move = 1 2.1212e-10 Iterations, force evaluations = 777 1551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6956 | 1.6956 | 1.6956 | 0.0 | 85.62 Neigh | 0.012033 | 0.012033 | 0.012033 | 0.0 | 0.61 Comm | 0.092983 | 0.092983 | 0.092983 | 0.0 | 4.70 Output | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.02 Modify | 0.0012681 | 0.0012681 | 0.0012681 | 0.0 | 0.06 Other | | 0.1782 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 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 : 94241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94241 -16.711155 -16.711155 -46.470581 35.627896 -48.670175 -126.36946 -16.711155 0 94300 -16.711421 -16.711421 -0.21279345 -5.3239246 5.6503268 -0.96478248 -16.711421 0 94400 -16.711424 -16.711424 -0.066022576 0.019052114 -0.026615333 -0.19050451 -16.711424 0 94500 -16.711424 -16.711424 -0.001186998 -0.003371509 0.025227551 -0.025417036 -16.711424 0 94600 -16.711424 -16.711424 -0.00013343283 0.00073163667 -0.00098047565 -0.00015145951 -16.711424 0 94625 -16.711424 -16.711424 1.6479064e-06 2.4213541e-05 -3.6788247e-05 1.7518425e-05 -16.711424 0 Loop time of 0.835545 on 1 procs for 384 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7111545301 -16.711424294 -16.711424294 Force two-norm initial, final = 0.0868915 3.96754e-07 Force max component initial, final = 0.0743766 9.51198e-08 Final line search alpha, max atom move = 0.5 4.75599e-08 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70494 | 0.70494 | 0.70494 | 0.0 | 84.37 Neigh | 0.008451 | 0.008451 | 0.008451 | 0.0 | 1.01 Comm | 0.033164 | 0.033164 | 0.033164 | 0.0 | 3.97 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.03 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.10 Other | | 0.08793 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 94625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94625 -16.717225 -16.717225 -50.567957 43.665654 -58.698025 -136.6715 -16.717225 0 94700 -16.717534 -16.717534 0.44565987 -3.1427191 8.3712437 -3.891545 -16.717534 0 94800 -16.717539 -16.717539 -1.3973388 -0.98109537 -0.64762795 -2.5632931 -16.717539 0 94900 -16.717539 -16.717539 0.22766636 0.12926226 0.1287182 0.4250186 -16.717539 0 95000 -16.71754 -16.71754 0.027861699 0.026631754 0.016096336 0.040857007 -16.71754 0 95100 -16.71754 -16.71754 0.00022844014 0.0013572339 -0.00065599631 -1.5917143e-05 -16.71754 0 95114 -16.71754 -16.71754 0.0016590952 0.0010027563 0.0013751068 0.0025994226 -16.71754 0 Loop time of 1.37351 on 1 procs for 489 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 = -16.7172246632 -16.7175395524 -16.7175395524 Force two-norm initial, final = 0.0958784 1.8994e-06 Force max component initial, final = 0.0804215 1.52966e-06 Final line search alpha, max atom move = 1 1.52966e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0873 | 1.0873 | 1.0873 | 0.0 | 79.16 Neigh | 0.053334 | 0.053334 | 0.053334 | 0.0 | 3.88 Comm | 0.058092 | 0.058092 | 0.058092 | 0.0 | 4.23 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.02 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.06 Other | | 0.1736 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 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 : 95114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95114 -16.722947 -16.722947 -45.570915 54.308682 -66.789115 -124.23231 -16.722947 0 95200 -16.723217 -16.723217 2.590846 -0.80769623 6.430278 2.1499562 -16.723217 0 95300 -16.723219 -16.723219 0.040001811 -0.25268542 0.853887 -0.48119615 -16.723219 0 95400 -16.723219 -16.723219 -0.17159455 0.031634121 -0.31253674 -0.23388103 -16.723219 0 95500 -16.723219 -16.723219 0.080979737 0.098912102 0.16085965 -0.01683254 -16.723219 0 95593 -16.723219 -16.723219 9.641476e-06 1.5364337e-05 2.1726446e-06 1.1387447e-05 -16.723219 0 Loop time of 1.37402 on 1 procs for 479 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7229474849 -16.7232188993 -16.7232188993 Force two-norm initial, final = 0.0930566 1.65063e-08 Force max component initial, final = 0.0730837 9.03471e-09 Final line search alpha, max atom move = 0.5 4.51736e-09 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.142 | 1.142 | 1.142 | 0.0 | 83.11 Neigh | 0.021608 | 0.021608 | 0.021608 | 0.0 | 1.57 Comm | 0.053121 | 0.053121 | 0.053121 | 0.0 | 3.87 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.06 Other | | 0.1563 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95593 -16.727035 -16.727035 -31.99113 63.259091 -71.841902 -87.39058 -16.727035 0 95600 -16.727134 -16.727134 5.3629743 1.9911418 1.6141502 12.483631 -16.727134 0 95700 -16.727174 -16.727174 -1.8813684 -1.7624167 -2.9804641 -0.90122441 -16.727174 0 95800 -16.727175 -16.727175 0.23147329 0.70082719 -0.25560431 0.24919699 -16.727175 0 95900 -16.727175 -16.727175 0.076611635 0.10485471 0.21157046 -0.086590264 -16.727175 0 96000 -16.727175 -16.727175 -0.001305078 -0.0011924375 -0.0023411087 -0.00038168786 -16.727175 0 96091 -16.727175 -16.727175 -2.9710436e-07 -2.7442125e-05 -8.5236392e-07 2.7403176e-05 -16.727175 0 Loop time of 1.46261 on 1 procs for 498 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 = -16.7270351146 -16.7271750663 -16.7271750663 Force two-norm initial, final = 0.0786772 2.7577e-08 Force max component initial, final = 0.0513992 1.61338e-08 Final line search alpha, max atom move = 1 1.61338e-08 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2586 | 1.2586 | 1.2586 | 0.0 | 86.05 Neigh | 0.0041299 | 0.0041299 | 0.0041299 | 0.0 | 0.28 Comm | 0.073872 | 0.073872 | 0.073872 | 0.0 | 5.05 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.02 Modify | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.07 Other | | 0.1247 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 96091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96091 -16.727898 -16.727898 -5.7130114 71.635026 -71.430093 -17.343967 -16.727898 0 96100 -16.727912 -16.727912 3.426828 -1.4753332 9.0867077 2.6691094 -16.727912 0 96200 -16.727914 -16.727914 -0.21328094 -0.053437955 -0.26898665 -0.31741821 -16.727914 0 96300 -16.727914 -16.727914 -0.22912955 -0.4735773 -0.045202154 -0.16860919 -16.727914 0 96400 -16.727914 -16.727914 -0.12036367 -0.13576552 -0.229061 0.0037355001 -16.727914 0 96500 -16.727914 -16.727914 -0.0044219944 -0.0029944743 -0.0057055513 -0.0045659576 -16.727914 0 96600 -16.727914 -16.727914 -8.3612991e-05 -0.00014161822 2.9678244e-05 -0.000138899 -16.727914 0 96700 -16.727914 -16.727914 -1.9658103e-07 -1.6797099e-07 -2.2604551e-07 -1.957266e-07 -16.727914 0 96735 -16.727914 -16.727914 3.2711636e-08 1.053639e-08 5.4241284e-08 3.3357234e-08 -16.727914 0 Loop time of 2.51659 on 1 procs for 644 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 = -16.7278983962 -16.7279139073 -16.7279139073 Force two-norm initial, final = 0.0604834 4.0561e-11 Force max component initial, final = 0.0421263 3.19044e-11 Final line search alpha, max atom move = 1 3.19044e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0179 | 2.0179 | 2.0179 | 0.0 | 80.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10385 | 0.10385 | 0.10385 | 0.0 | 4.13 Output | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.02 Modify | 0.0014656 | 0.0014656 | 0.0014656 | 0.0 | 0.06 Other | | 0.3929 | | | 15.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96735 -16.724174 -16.724174 31.59622 75.386816 -64.37522 83.777064 -16.724174 0 96800 -16.724292 -16.724292 3.3666504 -0.92764688 6.9102089 4.1173892 -16.724292 0 96900 -16.724294 -16.724294 0.1374447 0.71797801 -0.53056038 0.22491646 -16.724294 0 97000 -16.724294 -16.724294 -0.064079392 -0.16953742 -0.063956426 0.041255674 -16.724294 0 97100 -16.724294 -16.724294 0.019593877 0.028797509 0.012580116 0.017404006 -16.724294 0 97200 -16.724294 -16.724294 -0.00095052139 0.0010149534 -0.003527817 -0.00033870052 -16.724294 0 97300 -16.724294 -16.724294 -1.8415323e-05 0.00037634129 -0.00020538072 -0.00022620654 -16.724294 0 97400 -16.724294 -16.724294 1.0326969e-05 1.0817817e-05 -2.7098103e-06 2.2872901e-05 -16.724294 0 97467 -16.724294 -16.724294 -9.5725364e-10 6.8836947e-08 7.128748e-08 -1.4299619e-07 -16.724294 0 Loop time of 1.99945 on 1 procs for 732 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7241737537 -16.7242938672 -16.7242938672 Force two-norm initial, final = 0.0785945 3.24997e-10 Force max component initial, final = 0.0492653 8.40859e-11 Final line search alpha, max atom move = 0.5 4.2043e-11 Iterations, force evaluations = 732 1463 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7276 | 1.7276 | 1.7276 | 0.0 | 86.40 Neigh | 0.0049582 | 0.0049582 | 0.0049582 | 0.0 | 0.25 Comm | 0.074271 | 0.074271 | 0.074271 | 0.0 | 3.71 Output | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.02 Modify | 0.0016408 | 0.0016408 | 0.0016408 | 0.0 | 0.08 Other | | 0.1905 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97467 -16.715602 -16.715602 72.36934 70.708518 -52.044337 198.44384 -16.715602 0 97500 -16.71617 -16.71617 12.583118 -1.1045271 24.863167 13.990714 -16.71617 0 97600 -16.7162 -16.7162 -1.7430932 -0.68715524 -2.0074327 -2.5346916 -16.7162 0 97700 -16.716201 -16.716201 -0.0002630439 -0.0088714739 -0.0058246833 0.013907025 -16.716201 0 97724 -16.716201 -16.716201 0.0053186847 0.019501635 -0.0045676252 0.0010220446 -16.716201 0 Loop time of 0.880803 on 1 procs for 257 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 = -16.7156022842 -16.7162007192 -16.7162007192 Force two-norm initial, final = 0.135073 1.35264e-05 Force max component initial, final = 0.116711 1.14722e-05 Final line search alpha, max atom move = 1 1.14722e-05 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6942 | 0.6942 | 0.6942 | 0.0 | 78.81 Neigh | 0.022366 | 0.022366 | 0.022366 | 0.0 | 2.54 Comm | 0.076786 | 0.076786 | 0.076786 | 0.0 | 8.72 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.05 Other | | 0.08683 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 97724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97724 -16.703417 -16.703417 106.89663 58.825857 -36.96674 298.83077 -16.703417 0 97800 -16.704673 -16.704673 4.7110462 5.0423119 4.094216 4.9966107 -16.704673 0 97900 -16.704681 -16.704681 0.048770841 -0.46535861 -0.45684484 1.068516 -16.704681 0 98000 -16.704681 -16.704681 -0.056163479 -0.050136716 -0.035061586 -0.083292135 -16.704681 0 98100 -16.704681 -16.704681 0.18508727 0.16979073 0.246706 0.13876508 -16.704681 0 98200 -16.704681 -16.704681 0.0004794537 0.0011225121 0.0036934223 -0.0033775733 -16.704681 0 98300 -16.704681 -16.704681 0.00041112445 0.00027187896 0.00010499693 0.00085649746 -16.704681 0 98400 -16.704681 -16.704681 1.4416662e-06 -1.563217e-05 1.7937908e-05 2.0192604e-06 -16.704681 0 98468 -16.704681 -16.704681 -1.0269727e-07 -2.6546549e-08 -8.2047222e-09 -2.7334054e-07 -16.704681 0 Loop time of 1.97308 on 1 procs for 744 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 = -16.7034171946 -16.7046809765 -16.7046809765 Force two-norm initial, final = 0.192172 1.86314e-10 Force max component initial, final = 0.175807 1.60792e-10 Final line search alpha, max atom move = 1 1.60792e-10 Iterations, force evaluations = 744 1487 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4975 | 1.4975 | 1.4975 | 0.0 | 75.90 Neigh | 0.10431 | 0.10431 | 0.10431 | 0.0 | 5.29 Comm | 0.092329 | 0.092329 | 0.092329 | 0.0 | 4.68 Output | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.02 Modify | 0.0022197 | 0.0022197 | 0.0022197 | 0.0 | 0.11 Other | | 0.2763 | | | 14.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 Neighbor list builds = 27 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98468 -16.689549 -16.689549 128.04091 41.424661 -23.489907 366.18797 -16.689549 0 98500 -16.691224 -16.691224 -19.723266 -37.475412 14.011073 -35.705458 -16.691224 0 98600 -16.691329 -16.691329 0.13619529 0.31562735 0.0051199615 0.087838565 -16.691329 0 98700 -16.69133 -16.69133 0.062223424 0.13244466 0.017157549 0.037068065 -16.69133 0 98800 -16.69133 -16.69133 0.0032261563 0.0095541754 0.0053656961 -0.0052414025 -16.69133 0 98900 -16.69133 -16.69133 0.0006220868 -0.0014609816 0.0021269754 0.0012002666 -16.69133 0 99000 -16.69133 -16.69133 0.00011467505 0.00013325184 9.8585348e-06 0.00020091477 -16.69133 0 99054 -16.69133 -16.69133 0.00010204898 0.00014377548 0.00010462713 5.7744341e-05 -16.69133 0 Loop time of 1.80298 on 1 procs for 586 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6895491993 -16.6913303107 -16.6913303107 Force two-norm initial, final = 0.231345 1.11039e-07 Force max component initial, final = 0.215534 8.46803e-08 Final line search alpha, max atom move = 1 8.46803e-08 Iterations, force evaluations = 586 1171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4382 | 1.4382 | 1.4382 | 0.0 | 79.77 Neigh | 0.037482 | 0.037482 | 0.037482 | 0.0 | 2.08 Comm | 0.11249 | 0.11249 | 0.11249 | 0.0 | 6.24 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.02 Modify | 0.033319 | 0.033319 | 0.033319 | 0.0 | 1.85 Other | | 0.1812 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63114 ave 63114 max 63114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63114 Ave neighs/atom = 544.086 Neighbor list builds = 25 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99054 -16.675625 -16.675625 133.29245 23.435498 -13.518206 389.96007 -16.675625 0 99100 -16.677529 -16.677529 -13.896565 -10.59285 -21.968611 -9.1282346 -16.677529 0 99200 -16.677588 -16.677588 0.23911219 -0.02000832 0.21145236 0.52589253 -16.677588 0 99300 -16.677589 -16.677589 -0.097765571 -0.03095831 -0.17647605 -0.085862353 -16.677589 0 99400 -16.677589 -16.677589 -0.23366206 -0.23153074 -0.23329838 -0.23615707 -16.677589 0 99500 -16.677589 -16.677589 0.016311067 -0.0070201661 0.043053218 0.012900148 -16.677589 0 99600 -16.677589 -16.677589 0.00081059282 0.0060314461 -0.0026785997 -0.00092106802 -16.677589 0 99641 -16.677589 -16.677589 -0.0016264273 0.00046507943 -0.0022034496 -0.0031409116 -16.677589 0 Loop time of 1.15077 on 1 procs for 587 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6756251649 -16.6775889683 -16.6775889683 Force two-norm initial, final = 0.244878 2.68866e-06 Force max component initial, final = 0.229656 1.8496e-06 Final line search alpha, max atom move = 1 1.8496e-06 Iterations, force evaluations = 587 1173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9273 | 0.9273 | 0.9273 | 0.0 | 80.58 Neigh | 0.03174 | 0.03174 | 0.03174 | 0.0 | 2.76 Comm | 0.061293 | 0.061293 | 0.061293 | 0.0 | 5.33 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.02 Modify | 0.0010715 | 0.0010715 | 0.0010715 | 0.0 | 0.09 Other | | 0.1291 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 Neighbor list builds = 13 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 : 99641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99641 -16.662583 -16.662583 128.2753 6.4477468 -6.5701738 384.94834 -16.662583 0 99700 -16.664411 -16.664411 -2.2884839 -7.5905596 7.0132455 -6.2881375 -16.664411 0 99800 -16.664454 -16.664454 0.16209752 1.0978692 -0.94330758 0.33173092 -16.664454 0 99900 -16.664454 -16.664454 0.009536548 -0.035875763 0.071575543 -0.0070901359 -16.664454 0 99994 -16.664454 -16.664454 2.3075431e-05 -0.00065418421 -0.00013841528 0.00086182579 -16.664454 0 Loop time of 1.0885 on 1 procs for 353 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.662583216 -16.6644539821 -16.6644539821 Force two-norm initial, final = 0.240936 6.49507e-07 Force max component initial, final = 0.226844 5.07828e-07 Final line search alpha, max atom move = 1 5.07828e-07 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90494 | 0.90494 | 0.90494 | 0.0 | 83.14 Neigh | 0.030066 | 0.030066 | 0.030066 | 0.0 | 2.76 Comm | 0.077396 | 0.077396 | 0.077396 | 0.0 | 7.11 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.06 Other | | 0.07524 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62978 ave 62978 max 62978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62978 Ave neighs/atom = 542.914 Neighbor list builds = 25 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99994 -16.650861 -16.650861 118.88537 -1.3947793 -2.4387592 360.48964 -16.650861 0 100000 -16.65197 -16.65197 -12.536423 -9.360983 -4.5778033 -23.670483 -16.65197 0 100100 -16.652468 -16.652468 -7.8077413 -20.907816 3.427155 -5.9425625 -16.652468 0 100200 -16.652475 -16.652475 -1.5865587 -2.1255474 -2.7844542 0.15032561 -16.652475 0 100300 -16.652479 -16.652479 0.36470552 3.809749 -2.726521 0.010888557 -16.652479 0 100400 -16.652481 -16.652481 0.32630492 0.12861245 0.52989128 0.32041104 -16.652481 0 100500 -16.652481 -16.652481 0.0028701931 0.010375207 -0.0087760579 0.0070114299 -16.652481 0 100600 -16.652481 -16.652481 2.2949898e-05 4.1549602e-05 5.4973884e-05 -2.7673791e-05 -16.652481 0 100700 -16.652481 -16.652481 -1.6213209e-08 2.7399708e-07 -1.5764537e-07 -1.6499134e-07 -16.652481 0 Loop time of 2.36225 on 1 procs for 706 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 = -16.6508612536 -16.6524811875 -16.6524811875 Force two-norm initial, final = 0.225276 1.59919e-09 Force max component initial, final = 0.212562 5.04148e-10 Final line search alpha, max atom move = 0.5 2.52074e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9328 | 1.9328 | 1.9328 | 0.0 | 81.82 Neigh | 0.050484 | 0.050484 | 0.050484 | 0.0 | 2.14 Comm | 0.11772 | 0.11772 | 0.11772 | 0.0 | 4.98 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.02 Modify | 0.0017712 | 0.0017712 | 0.0017712 | 0.0 | 0.07 Other | | 0.2591 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 19 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100700 -16.640602 -16.640602 105.8166 -8.0492625 -0.15795689 325.65703 -16.640602 0 100800 -16.641916 -16.641916 0.27884321 -5.0210458 -0.99217633 6.8497518 -16.641916 0 100900 -16.641917 -16.641917 0.086642286 -0.18826829 -0.037558571 0.48575372 -16.641917 0 101000 -16.641917 -16.641917 0.018349534 0.0032726612 -0.050438883 0.10221482 -16.641917 0 101100 -16.641917 -16.641917 0.024507852 0.058061498 -0.051059032 0.066521091 -16.641917 0 101200 -16.641917 -16.641917 0.03897191 0.039684423 0.023298493 0.053932815 -16.641917 0 101300 -16.641917 -16.641917 0.0091473084 0.010727213 0.021089128 -0.0043744154 -16.641917 0 101400 -16.641917 -16.641917 -6.9806948e-05 -0.00059886237 0.0024641408 -0.0020746993 -16.641917 0 101406 -16.641917 -16.641917 -1.1479526e-05 -4.5646175e-05 4.9334359e-05 -3.8126762e-05 -16.641917 0 Loop time of 2.02697 on 1 procs for 706 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6406020696 -16.641917138 -16.641917138 Force two-norm initial, final = 0.203252 8.3538e-07 Force max component initial, final = 0.192137 1.94031e-07 Final line search alpha, max atom move = 0.5 9.70154e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6703 | 1.6703 | 1.6703 | 0.0 | 82.40 Neigh | 0.022268 | 0.022268 | 0.022268 | 0.0 | 1.10 Comm | 0.11552 | 0.11552 | 0.11552 | 0.0 | 5.70 Output | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.02 Modify | 0.0014615 | 0.0014615 | 0.0014615 | 0.0 | 0.07 Other | | 0.217 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 17 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101406 -16.631842 -16.631842 90.687904 -12.004557 0.36820097 283.70007 -16.631842 0 101500 -16.632842 -16.632842 -2.6674059 6.2466738 -9.8209835 -4.4279079 -16.632842 0 101600 -16.632845 -16.632845 0.13887734 0.12896117 0.19608851 0.091582326 -16.632845 0 101700 -16.632845 -16.632845 0.29437168 0.14377693 0.41679778 0.32254034 -16.632845 0 101800 -16.632845 -16.632845 -0.062292441 -0.073830048 -0.078277852 -0.034769423 -16.632845 0 101900 -16.632845 -16.632845 -0.0022329392 -0.0069050795 -0.0067864395 0.0069927014 -16.632845 0 102000 -16.632845 -16.632845 0.0013796272 0.0011415958 0.00108599 0.0019112957 -16.632845 0 102100 -16.632845 -16.632845 0.00027612427 0.00041714638 0.00043012416 -1.8897737e-05 -16.632845 0 102121 -16.632845 -16.632845 2.9535723e-08 4.6564694e-06 4.9774211e-06 -9.5452833e-06 -16.632845 0 Loop time of 1.98736 on 1 procs for 715 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6318422166 -16.6328448441 -16.6328448441 Force two-norm initial, final = 0.177021 3.83725e-08 Force max component initial, final = 0.167476 9.36007e-09 Final line search alpha, max atom move = 0.5 4.68003e-09 Iterations, force evaluations = 715 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6691 | 1.6691 | 1.6691 | 0.0 | 83.99 Neigh | 0.039295 | 0.039295 | 0.039295 | 0.0 | 1.98 Comm | 0.098876 | 0.098876 | 0.098876 | 0.0 | 4.98 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.01 Modify | 0.0013616 | 0.0013616 | 0.0013616 | 0.0 | 0.07 Other | | 0.1784 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 Neighbor list builds = 27 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 : 102121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102121 -16.624499 -16.624499 75.672653 -14.147066 1.3254129 239.83961 -16.624499 0 102200 -16.625222 -16.625222 -0.3003975 -1.9423499 0.45963462 0.58152282 -16.625222 0 102300 -16.625225 -16.625225 0.012804944 -0.021267082 -0.0055536022 0.065235515 -16.625225 0 102400 -16.625225 -16.625225 0.00026105904 0.0062828357 -0.01956705 0.014067392 -16.625225 0 102500 -16.625225 -16.625225 8.4731962e-05 -7.8782691e-05 -5.2976105e-06 0.00033827619 -16.625225 0 102600 -16.625225 -16.625225 -1.1864579e-05 -2.1401663e-05 -1.4755347e-06 -1.2716539e-05 -16.625225 0 102654 -16.625225 -16.625225 -2.1338391e-06 -3.2015746e-06 -4.0502429e-07 -2.7949183e-06 -16.625225 0 Loop time of 1.77993 on 1 procs for 533 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 = -16.6244994622 -16.6252253425 -16.6252253425 Force two-norm initial, final = 0.1497 2.85085e-09 Force max component initial, final = 0.141654 1.89181e-09 Final line search alpha, max atom move = 1 1.89181e-09 Iterations, force evaluations = 533 1065 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4283 | 1.4283 | 1.4283 | 0.0 | 80.24 Neigh | 0.043016 | 0.043016 | 0.043016 | 0.0 | 2.42 Comm | 0.10869 | 0.10869 | 0.10869 | 0.0 | 6.11 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.02 Modify | 0.0010509 | 0.0010509 | 0.0010509 | 0.0 | 0.06 Other | | 0.1985 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102654 -16.618503 -16.618503 61.190422 -14.682588 1.3584415 196.89541 -16.618503 0 102700 -16.618983 -16.618983 2.0776355 0.0098368134 2.9045628 3.3185068 -16.618983 0 102800 -16.618998 -16.618998 0.021122804 -0.10352374 0.063070151 0.103822 -16.618998 0 102900 -16.618998 -16.618998 -0.0010808177 -0.0034335642 -0.003937309 0.0041284201 -16.618998 0 103000 -16.618998 -16.618998 6.9217542e-05 2.6674088e-05 0.00015970538 2.1273161e-05 -16.618998 0 103009 -16.618998 -16.618998 3.8501226e-07 4.1194919e-06 -4.0199105e-06 1.0554554e-06 -16.618998 0 Loop time of 1.42353 on 1 procs for 355 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 = -16.6185028358 -16.6189982337 -16.6189982337 Force two-norm initial, final = 0.122947 5.26471e-08 Force max component initial, final = 0.11634 1.14439e-08 Final line search alpha, max atom move = 0.5 5.72196e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1465 | 1.1465 | 1.1465 | 0.0 | 80.54 Neigh | 0.0265 | 0.0265 | 0.0265 | 0.0 | 1.86 Comm | 0.085393 | 0.085393 | 0.085393 | 0.0 | 6.00 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.02 Modify | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.07 Other | | 0.164 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103009 -16.613781 -16.613781 47.638339 -12.889057 0.66486088 155.13921 -16.613781 0 103100 -16.614093 -16.614093 0.48612248 -0.26547435 1.0828621 0.64097965 -16.614093 0 103200 -16.614093 -16.614093 -0.021316081 -0.17525276 0.073313499 0.037991018 -16.614093 0 103300 -16.614093 -16.614093 -7.7496572e-05 -0.00016233804 9.1805442e-05 -0.00016195712 -16.614093 0 103311 -16.614093 -16.614093 3.6827424e-05 0.00037647758 -0.00022197242 -4.4022892e-05 -16.614093 0 Loop time of 0.798925 on 1 procs for 302 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 = -16.613780984 -16.6140932569 -16.6140932569 Force two-norm initial, final = 0.0968985 2.97329e-07 Force max component initial, final = 0.0917003 2.226e-07 Final line search alpha, max atom move = 1 2.226e-07 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67639 | 0.67639 | 0.67639 | 0.0 | 84.66 Neigh | 0.027706 | 0.027706 | 0.027706 | 0.0 | 3.47 Comm | 0.035144 | 0.035144 | 0.035144 | 0.0 | 4.40 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.06 Other | | 0.05908 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 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 : 103311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103311 -16.610269 -16.610269 35.0321 -10.547083 0.94540793 114.69798 -16.610269 0 103400 -16.610443 -16.610443 -1.4548134 -0.86254497 -3.0970175 -0.40487779 -16.610443 0 103500 -16.610444 -16.610444 -0.66846794 -0.76355645 -0.8635667 -0.37828067 -16.610444 0 103600 -16.610444 -16.610444 -0.19355162 -0.12861223 -0.27875202 -0.1732906 -16.610444 0 103700 -16.610444 -16.610444 0.011216494 -0.075551745 -0.063699493 0.17290072 -16.610444 0 103800 -16.610444 -16.610444 0.0001155958 0.00014651721 -8.7362321e-06 0.00020900641 -16.610444 0 103818 -16.610444 -16.610444 -8.9942251e-05 -5.8611291e-05 -0.00011681564 -9.4399823e-05 -16.610444 0 Loop time of 1.35215 on 1 procs for 507 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.610269146 -16.6104436246 -16.6104436246 Force two-norm initial, final = 0.0716965 1.20273e-07 Force max component initial, final = 0.0678156 6.90812e-08 Final line search alpha, max atom move = 1 6.90812e-08 Iterations, force evaluations = 507 1013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.079 | 1.079 | 1.079 | 0.0 | 79.80 Neigh | 0.020899 | 0.020899 | 0.020899 | 0.0 | 1.55 Comm | 0.042583 | 0.042583 | 0.042583 | 0.0 | 3.15 Output | 0.012382 | 0.012382 | 0.012382 | 0.0 | 0.92 Modify | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.07 Other | | 0.1963 | | | 14.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 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 : 103818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103818 -16.607916 -16.607916 23.300521 -7.2612563 0.24025213 76.922568 -16.607916 0 103900 -16.607996 -16.607996 0.12783005 0.2390203 -0.0064891861 0.15095903 -16.607996 0 104000 -16.607996 -16.607996 -0.021898148 0.054364262 -0.042555482 -0.077503225 -16.607996 0 104100 -16.607996 -16.607996 -2.7505706e-05 -6.3077031e-06 0.00022950958 -0.000305719 -16.607996 0 104173 -16.607996 -16.607996 3.6719276e-08 5.1796863e-07 -5.5600208e-07 1.4819128e-07 -16.607996 0 Loop time of 1.00547 on 1 procs for 355 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 = -16.6079162244 -16.6079957125 -16.6079957125 Force two-norm initial, final = 0.048056 1.09668e-08 Force max component initial, final = 0.0454907 2.08449e-09 Final line search alpha, max atom move = 0.5 1.04224e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83054 | 0.83054 | 0.83054 | 0.0 | 82.60 Neigh | 0.018109 | 0.018109 | 0.018109 | 0.0 | 1.80 Comm | 0.060168 | 0.060168 | 0.060168 | 0.0 | 5.98 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.06 Other | | 0.09591 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 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 : 104173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104173 -16.606695 -16.606695 12.080196 -3.1010085 0.15153373 39.190064 -16.606695 0 104200 -16.606715 -16.606715 -0.044959315 0.2308352 -0.0076992705 -0.35801387 -16.606715 0 104300 -16.606717 -16.606717 -0.49981983 -0.29713218 -0.6062107 -0.59611661 -16.606717 0 104400 -16.606717 -16.606717 -0.0057552324 0.18180849 0.014450489 -0.21352467 -16.606717 0 104500 -16.606717 -16.606717 0.037495299 0.038671746 0.049595275 0.024218875 -16.606717 0 104600 -16.606717 -16.606717 0.00026569314 0.00040044923 0.00042843241 -3.1802221e-05 -16.606717 0 104700 -16.606717 -16.606717 -9.6501235e-05 -0.00012676353 -0.00010346012 -5.9280054e-05 -16.606717 0 104800 -16.606717 -16.606717 3.1542478e-07 2.1444378e-07 3.308369e-07 4.0099365e-07 -16.606717 0 104874 -16.606717 -16.606717 4.6798342e-10 6.3384935e-10 3.9364531e-10 3.7645561e-10 -16.606717 0 Loop time of 1.42307 on 1 procs for 701 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 = -16.6066952389 -16.6067167414 -16.6067167414 Force two-norm initial, final = 0.0244974 5.89708e-13 Force max component initial, final = 0.0231798 3.74934e-13 Final line search alpha, max atom move = 1 3.74934e-13 Iterations, force evaluations = 701 1401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1915 | 1.1915 | 1.1915 | 0.0 | 83.73 Neigh | 0.0056055 | 0.0056055 | 0.0056055 | 0.0 | 0.39 Comm | 0.076019 | 0.076019 | 0.076019 | 0.0 | 5.34 Output | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.03 Modify | 0.0014443 | 0.0014443 | 0.0014443 | 0.0 | 0.10 Other | | 0.1481 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104874 -16.606585 -16.606585 1.9732972 0.58370522 0.42653177 4.9096547 -16.606585 0 104900 -16.606585 -16.606585 0.22479409 0.49048691 0.37084121 -0.18694583 -16.606585 0 105000 -16.606585 -16.606585 0.10100148 0.077102699 0.094997484 0.13090425 -16.606585 0 105100 -16.606585 -16.606585 0.00039451352 0.0080169169 -0.015771024 0.0089376474 -16.606585 0 105200 -16.606585 -16.606585 -0.00044105185 7.2389556e-05 -0.0016837979 0.00028825278 -16.606585 0 105258 -16.606585 -16.606585 -0.00011759487 0.00029806591 -0.00050770199 -0.00014314854 -16.606585 0 Loop time of 1.21522 on 1 procs for 384 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 = -16.6065846697 -16.6065849577 -16.6065849577 Force two-norm initial, final = 0.00305165 3.62392e-07 Force max component initial, final = 0.00290415 3.00318e-07 Final line search alpha, max atom move = 1 3.00318e-07 Iterations, force evaluations = 384 767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0225 | 1.0225 | 1.0225 | 0.0 | 84.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040303 | 0.040303 | 0.040303 | 0.0 | 3.32 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.02 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.06 Other | | 0.1514 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 105258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105258 -16.607576 -16.607576 -8.4931564 3.1407444 0.34328878 -28.963502 -16.607576 0 105300 -16.607588 -16.607588 -1.1068353 -1.6467177 -2.6684545 0.99466636 -16.607588 0 105400 -16.607589 -16.607589 0.15436122 0.31557971 -0.37248096 0.5199849 -16.607589 0 105500 -16.607589 -16.607589 -0.054915207 -0.052751326 0.023857796 -0.13585209 -16.607589 0 105600 -16.607589 -16.607589 -0.010821309 0.019117746 -0.038635865 -0.012945807 -16.607589 0 105700 -16.607589 -16.607589 -0.009124403 -0.0049627777 -0.0037069206 -0.018703511 -16.607589 0 105800 -16.607589 -16.607589 -0.00021848374 -0.00023011721 -0.00024797919 -0.00017735481 -16.607589 0 105825 -16.607589 -16.607589 1.6127466e-05 -1.7247868e-05 -2.4284712e-05 8.9914977e-05 -16.607589 0 Loop time of 1.13921 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 = -16.6075761733 -16.607588848 -16.607588848 Force two-norm initial, final = 0.0181963 6.48404e-08 Force max component initial, final = 0.0171326 5.31869e-08 Final line search alpha, max atom move = 1 5.31869e-08 Iterations, force evaluations = 567 1133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91697 | 0.91697 | 0.91697 | 0.0 | 80.49 Neigh | 0.0047522 | 0.0047522 | 0.0047522 | 0.0 | 0.42 Comm | 0.068629 | 0.068629 | 0.068629 | 0.0 | 6.02 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.03 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.08 Other | | 0.1476 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 105825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105825 -16.609689 -16.609689 -19.925429 5.6131906 -0.66373118 -64.725747 -16.609689 0 105900 -16.609746 -16.609746 -4.1091245 -5.1914226 -3.8928309 -3.2431199 -16.609746 0 106000 -16.609749 -16.609749 -0.29157373 -1.2894928 -0.47638351 0.89115513 -16.609749 0 106100 -16.609749 -16.609749 0.24662911 0.30257087 0.16065622 0.27666023 -16.609749 0 106200 -16.609749 -16.609749 -0.14601138 -0.25644166 -0.14753968 -0.034052788 -16.609749 0 106300 -16.609749 -16.609749 0.015677353 0.013554423 0.018588636 0.014889001 -16.609749 0 106372 -16.609749 -16.609749 0.0017159457 0.0016200459 0.0023474938 0.0011802974 -16.609749 0 Loop time of 1.34889 on 1 procs for 547 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6096887263 -16.6097487286 -16.6097487286 Force two-norm initial, final = 0.0403925 1.99821e-06 Force max component initial, final = 0.0382846 1.38835e-06 Final line search alpha, max atom move = 1 1.38835e-06 Iterations, force evaluations = 547 1093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1417 | 1.1417 | 1.1417 | 0.0 | 84.64 Neigh | 0.0054967 | 0.0054967 | 0.0054967 | 0.0 | 0.41 Comm | 0.091846 | 0.091846 | 0.091846 | 0.0 | 6.81 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.02 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.05 Other | | 0.1089 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106372 -16.612956 -16.612956 -31.047099 7.088123 -1.6392332 -98.590187 -16.612956 0 106400 -16.613086 -16.613086 8.4175691 -8.6943757 20.906163 13.04092 -16.613086 0 106500 -16.613097 -16.613097 -0.18446159 -0.47747448 0.25877474 -0.33468503 -16.613097 0 106600 -16.613097 -16.613097 -0.0032236768 -0.026131314 0.03985787 -0.023397586 -16.613097 0 106700 -16.613097 -16.613097 -0.0041821191 -0.0064011508 -0.004040505 -0.0021047016 -16.613097 0 106800 -16.613097 -16.613097 -0.00020649567 -0.00025794712 -0.0001569013 -0.00020463857 -16.613097 0 106900 -16.613097 -16.613097 -5.9951155e-08 -7.6699497e-08 -6.3567952e-08 -3.9586016e-08 -16.613097 0 106958 -16.613097 -16.613097 1.660137e-09 3.5288951e-09 1.5840494e-09 -1.3253348e-10 -16.613097 0 Loop time of 1.52972 on 1 procs for 586 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 = -16.6129556337 -16.6130972612 -16.6130972612 Force two-norm initial, final = 0.0614634 2.76564e-12 Force max component initial, final = 0.0583074 2.08657e-12 Final line search alpha, max atom move = 1 2.08657e-12 Iterations, force evaluations = 586 1171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.227 | 1.227 | 1.227 | 0.0 | 80.21 Neigh | 0.03289 | 0.03289 | 0.03289 | 0.0 | 2.15 Comm | 0.10469 | 0.10469 | 0.10469 | 0.0 | 6.84 Output | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.03 Modify | 0.0011146 | 0.0011146 | 0.0011146 | 0.0 | 0.07 Other | | 0.1636 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106958 -16.617429 -16.617429 -39.673899 11.34162 -0.40795769 -129.95536 -16.617429 0 107000 -16.617665 -16.617665 -1.6629073 -7.2203783 -1.612073 3.8437294 -16.617665 0 107100 -16.617684 -16.617684 0.073293547 -0.011021451 0.10036803 0.13053406 -16.617684 0 107200 -16.617684 -16.617684 -1.058084e-05 0.0035530636 0.0013758045 -0.0049606106 -16.617684 0 107300 -16.617684 -16.617684 0.00045401906 -0.00016335186 0.0015582104 -3.2801344e-05 -16.617684 0 107314 -16.617684 -16.617684 -3.3331819e-06 -3.2862507e-06 -2.4005381e-06 -4.3127568e-06 -16.617684 0 Loop time of 0.692616 on 1 procs for 356 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6174286173 -16.6176836487 -16.6176836487 Force two-norm initial, final = 0.0812041 1.55981e-07 Force max component initial, final = 0.0768412 3.30633e-08 Final line search alpha, max atom move = 0.5 1.65317e-08 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53207 | 0.53207 | 0.53207 | 0.0 | 76.82 Neigh | 0.036077 | 0.036077 | 0.036077 | 0.0 | 5.21 Comm | 0.042236 | 0.042236 | 0.042236 | 0.0 | 6.10 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.03 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.09 Other | | 0.0814 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62907 ave 62907 max 62907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62907 Ave neighs/atom = 542.302 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 : 107314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107314 -16.623167 -16.623167 -51.780368 11.136163 -2.2815993 -164.19567 -16.623167 0 107400 -16.623575 -16.623575 0.43791734 0.49710098 1.0827408 -0.26608974 -16.623575 0 107500 -16.623578 -16.623578 0.37520474 0.6723969 0.059276794 0.39394052 -16.623578 0 107600 -16.623578 -16.623578 -0.0090816486 -0.0086307995 -0.0076144 -0.010999746 -16.623578 0 107700 -16.623578 -16.623578 0.00022000845 0.001374071 0.00034342639 -0.0010574721 -16.623578 0 107800 -16.623578 -16.623578 -0.00024607183 -0.00034689538 -0.00018230954 -0.00020901057 -16.623578 0 107900 -16.623578 -16.623578 9.4843454e-08 -2.0956152e-08 1.4863902e-07 1.568475e-07 -16.623578 0 108000 -16.623578 -16.623578 -1.2996112e-09 -2.3974806e-09 3.556801e-09 -5.0581541e-09 -16.623578 0 108030 -16.623578 -16.623578 1.1967093e-10 4.960799e-11 5.6781483e-10 -2.5841002e-10 -16.623578 0 Loop time of 1.33125 on 1 procs for 716 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 = -16.6231674701 -16.6235776753 -16.6235776753 Force two-norm initial, final = 0.102405 6.94559e-13 Force max component initial, final = 0.097061 3.35549e-13 Final line search alpha, max atom move = 1 3.35549e-13 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1022 | 1.1022 | 1.1022 | 0.0 | 82.80 Neigh | 0.017231 | 0.017231 | 0.017231 | 0.0 | 1.29 Comm | 0.051893 | 0.051893 | 0.051893 | 0.0 | 3.90 Output | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.03 Modify | 0.0012479 | 0.0012479 | 0.0012479 | 0.0 | 0.09 Other | | 0.1583 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62908 ave 62908 max 62908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62908 Ave neighs/atom = 542.31 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108030 -16.630246 -16.630246 -61.899377 11.507926 -1.3052569 -195.9008 -16.630246 0 108100 -16.630839 -16.630839 6.0908255 5.8121569 7.7117658 4.7485538 -16.630839 0 108200 -16.630845 -16.630845 0.028666916 0.0542379 0.084794755 -0.053031908 -16.630845 0 108300 -16.630845 -16.630845 0.064474949 0.16630637 0.028913248 -0.0017947666 -16.630845 0 108396 -16.630845 -16.630845 0.00073141898 -0.0012393568 0.0027430518 0.00069056194 -16.630845 0 Loop time of 0.66093 on 1 procs for 366 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6302464225 -16.6308447674 -16.6308447674 Force two-norm initial, final = 0.122184 2.11037e-06 Force max component initial, final = 0.115763 1.62034e-06 Final line search alpha, max atom move = 1 1.62034e-06 Iterations, force evaluations = 366 731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51973 | 0.51973 | 0.51973 | 0.0 | 78.64 Neigh | 0.031419 | 0.031419 | 0.031419 | 0.0 | 4.75 Comm | 0.034312 | 0.034312 | 0.034312 | 0.0 | 5.19 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.13 Other | | 0.07446 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62908 ave 62908 max 62908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62908 Ave neighs/atom = 542.31 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 : 108396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108396 -16.63873 -16.63873 -71.310612 11.412341 0.50574131 -225.84992 -16.63873 0 108400 -16.63921 -16.63921 106.08018 127.82759 160.3669 30.046043 -16.63921 0 108500 -16.639549 -16.639549 -0.66046242 -0.067185618 -0.35175428 -1.5624474 -16.639549 0 108600 -16.63955 -16.63955 -0.073216419 -0.14970555 -0.064449173 -0.0054945337 -16.63955 0 108700 -16.63955 -16.63955 -0.00096946435 -0.0059149342 0.0013199575 0.0016865837 -16.63955 0 108751 -16.63955 -16.63955 -1.6852837e-05 -1.3656861e-05 2.6190476e-07 -3.7163554e-05 -16.63955 0 Loop time of 0.70811 on 1 procs for 355 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6387297267 -16.6395497078 -16.6395497078 Force two-norm initial, final = 0.14094 1.04372e-06 Force max component initial, final = 0.133405 2.8151e-07 Final line search alpha, max atom move = 0.5 1.40755e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5912 | 0.5912 | 0.5912 | 0.0 | 83.49 Neigh | 0.025699 | 0.025699 | 0.025699 | 0.0 | 3.63 Comm | 0.027103 | 0.027103 | 0.027103 | 0.0 | 3.83 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.03 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.10 Other | | 0.0632 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62916 ave 62916 max 62916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62916 Ave neighs/atom = 542.379 Neighbor list builds = 23 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108751 -16.648662 -16.648662 -81.600114 8.5776269 1.1554236 -254.53339 -16.648662 0 108800 -16.649677 -16.649677 2.1495433 1.1483088 2.7925899 2.5077311 -16.649677 0 108900 -16.649733 -16.649733 -0.28301842 -0.18185787 -0.23496986 -0.43222751 -16.649733 0 109000 -16.649733 -16.649733 -0.0036020355 -0.015981168 -0.028769066 0.033944127 -16.649733 0 109100 -16.649733 -16.649733 0.0048238105 0.0010834025 0.0094212273 0.0039668018 -16.649733 0 109124 -16.649733 -16.649733 -0.00012258666 -0.00015943288 -6.3881711e-05 -0.00014444537 -16.649733 0 Loop time of 0.886137 on 1 procs for 373 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6486623776 -16.6497330595 -16.6497330595 Force two-norm initial, final = 0.158876 7.14357e-07 Force max component initial, final = 0.150276 1.76889e-07 Final line search alpha, max atom move = 0.5 8.84444e-08 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7331 | 0.7331 | 0.7331 | 0.0 | 82.73 Neigh | 0.02884 | 0.02884 | 0.02884 | 0.0 | 3.25 Comm | 0.040495 | 0.040495 | 0.040495 | 0.0 | 4.57 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.03 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.07 Other | | 0.08288 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 109124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109124 -16.660033 -16.660033 -92.740357 2.4116302 0.90905512 -281.54176 -16.660033 0 109200 -16.661339 -16.661339 0.44391853 -0.74719722 1.8072946 0.27165821 -16.661339 0 109300 -16.661358 -16.661358 1.0810032 0.80803769 2.376063 0.058908819 -16.661358 0 109400 -16.661358 -16.661358 0.01299659 0.017464448 0.027738504 -0.0062131814 -16.661358 0 109500 -16.661358 -16.661358 0.002973427 0.0040590708 0.0017475636 0.0031136467 -16.661358 0 109508 -16.661358 -16.661358 -7.849519e-06 0.00017398046 -8.5485828e-05 -0.00011204319 -16.661358 0 Loop time of 0.922413 on 1 procs for 384 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.66003349 -16.6613584823 -16.6613584823 Force two-norm initial, final = 0.17571 3.4488e-07 Force max component initial, final = 0.166133 1.02593e-07 Final line search alpha, max atom move = 0.5 5.12964e-08 Iterations, force evaluations = 384 767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72894 | 0.72894 | 0.72894 | 0.0 | 79.02 Neigh | 0.035699 | 0.035699 | 0.035699 | 0.0 | 3.87 Comm | 0.055272 | 0.055272 | 0.055272 | 0.0 | 5.99 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.06 Other | | 0.1018 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63058 ave 63058 max 63058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63058 Ave neighs/atom = 543.603 Neighbor list builds = 29 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109508 -16.67267 -16.67267 -99.987956 -4.2256065 4.0653675 -299.80363 -16.67267 0 109600 -16.674202 -16.674202 2.2786384 1.6531176 2.8469416 2.3358559 -16.674202 0 109700 -16.674211 -16.674211 0.69394435 0.38417799 0.95150026 0.74615481 -16.674211 0 109800 -16.674211 -16.674211 -0.019873593 -0.033943905 -0.010313314 -0.015363561 -16.674211 0 109900 -16.674211 -16.674211 -0.0045703814 -0.0041470014 -0.0051984338 -0.004365709 -16.674211 0 110000 -16.674211 -16.674211 -0.0044806036 -0.0028547768 -0.0037397803 -0.0068472535 -16.674211 0 110079 -16.674211 -16.674211 0.0023351375 0.0021808796 0.0016132074 0.0032113253 -16.674211 0 Loop time of 1.00286 on 1 procs for 571 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 = -16.6726698934 -16.674211226 -16.674211226 Force two-norm initial, final = 0.187352 3.52205e-06 Force max component initial, final = 0.176805 1.89393e-06 Final line search alpha, max atom move = 1 1.89393e-06 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80988 | 0.80988 | 0.80988 | 0.0 | 80.76 Neigh | 0.027187 | 0.027187 | 0.027187 | 0.0 | 2.71 Comm | 0.037955 | 0.037955 | 0.037955 | 0.0 | 3.78 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.08 Other | | 0.1268 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 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 : 110079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110079 -16.686179 -16.686179 -105.47372 -15.243173 7.7531732 -308.93116 -16.686179 0 110100 -16.687684 -16.687684 18.411493 30.297421 15.930579 9.0064773 -16.687684 0 110200 -16.687835 -16.687835 -5.4590661 -2.0804382 -9.4765016 -4.8202584 -16.687835 0 110300 -16.687838 -16.687838 -0.4896233 -1.4212128 -0.1199147 0.072257655 -16.687838 0 110400 -16.687839 -16.687839 -0.6988131 -0.33814798 -0.62101116 -1.1372802 -16.687839 0 110500 -16.687839 -16.687839 -0.027063174 0.0080422898 -0.17858332 0.089351506 -16.687839 0 110600 -16.687839 -16.687839 -0.006862289 0.007518078 -0.025065104 -0.0030398407 -16.687839 0 110700 -16.687839 -16.687839 -7.5767494e-05 0.0001857049 -0.0002622459 -0.00015076148 -16.687839 0 110785 -16.687839 -16.687839 -7.9468968e-09 4.0712503e-08 -3.8281433e-08 -2.627176e-08 -16.687839 0 Loop time of 1.30731 on 1 procs for 706 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 = -16.6861792239 -16.6878391601 -16.6878391601 Force two-norm initial, final = 0.193409 2.16802e-09 Force max component initial, final = 0.182075 5.20563e-10 Final line search alpha, max atom move = 0.5 2.60282e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0321 | 1.0321 | 1.0321 | 0.0 | 78.95 Neigh | 0.059169 | 0.059169 | 0.059169 | 0.0 | 4.53 Comm | 0.059869 | 0.059869 | 0.059869 | 0.0 | 4.58 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.02 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.07 Other | | 0.1551 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110785 -16.699776 -16.699776 -102.73839 -27.761181 16.132965 -296.58696 -16.699776 0 110800 -16.7011 -16.7011 22.053909 -3.6199557 19.222669 50.559013 -16.7011 0 110900 -16.701343 -16.701343 -0.8490329 -1.7475865 0.17491912 -0.97443132 -16.701343 0 111000 -16.701344 -16.701344 0.63066261 -0.47749351 1.0738513 1.29563 -16.701344 0 111100 -16.701345 -16.701345 0.12505791 -0.04282396 -0.060287077 0.47828475 -16.701345 0 111200 -16.701345 -16.701345 0.00046196306 0.00083897754 0.00023220863 0.00031470301 -16.701345 0 111300 -16.701345 -16.701345 5.9704575e-06 -0.00010110188 2.3025718e-05 9.5987533e-05 -16.701345 0 111317 -16.701345 -16.701345 -3.0256224e-06 9.4131065e-07 -1.8631082e-06 -8.1550696e-06 -16.701345 0 Loop time of 0.888793 on 1 procs for 532 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6997759972 -16.7013445512 -16.7013445512 Force two-norm initial, final = 0.186765 1.44819e-08 Force max component initial, final = 0.174691 4.80388e-09 Final line search alpha, max atom move = 1 4.80388e-09 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70222 | 0.70222 | 0.70222 | 0.0 | 79.01 Neigh | 0.039767 | 0.039767 | 0.039767 | 0.0 | 4.47 Comm | 0.041702 | 0.041702 | 0.041702 | 0.0 | 4.69 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.03 Modify | 0.0010049 | 0.0010049 | 0.0010049 | 0.0 | 0.11 Other | | 0.1038 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 111317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111317 -16.712169 -16.712169 -93.7384 -43.839985 26.297547 -263.67276 -16.712169 0 111400 -16.713392 -16.713392 0.76599431 9.9803546 -7.3182868 -0.3640849 -16.713392 0 111500 -16.713398 -16.713398 0.36591855 -0.61679877 0.19126045 1.523294 -16.713398 0 111600 -16.713398 -16.713398 0.19333732 -0.19903902 0.42169811 0.35735288 -16.713398 0 111700 -16.713398 -16.713398 -0.12187031 0.13091912 -0.32336136 -0.17316868 -16.713398 0 111761 -16.713398 -16.713398 -6.2176933e-05 -0.00013857357 0.00012809724 -0.00017605446 -16.713398 0 Loop time of 1.27022 on 1 procs for 444 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 = -16.7121686018 -16.7133981325 -16.7133981325 Force two-norm initial, final = 0.167927 1.28892e-06 Force max component initial, final = 0.155215 2.7662e-07 Final line search alpha, max atom move = 0.5 1.3831e-07 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0297 | 1.0297 | 1.0297 | 0.0 | 81.07 Neigh | 0.032484 | 0.032484 | 0.032484 | 0.0 | 2.56 Comm | 0.04939 | 0.04939 | 0.04939 | 0.0 | 3.89 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.03 Modify | 0.0010974 | 0.0010974 | 0.0010974 | 0.0 | 0.09 Other | | 0.1572 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 Neighbor list builds = 27 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 : 111761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111761 -16.721711 -16.721711 -70.924047 -58.904533 41.42777 -195.29538 -16.721711 0 111800 -16.722335 -16.722335 4.5635827 -17.049569 5.6260627 25.114254 -16.722335 0 111900 -16.722392 -16.722392 0.25276356 0.72763035 0.83243387 -0.80177355 -16.722392 0 112000 -16.722392 -16.722392 0.040176319 -0.010616007 0.11546251 0.015682456 -16.722392 0 112100 -16.722392 -16.722392 -0.00024647549 -0.00040261678 -0.00078855364 0.00045174393 -16.722392 0 112156 -16.722392 -16.722392 -6.3657501e-06 -7.0465019e-06 -1.4971089e-06 -1.055364e-05 -16.722392 0 Loop time of 1.1596 on 1 procs for 395 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 = -16.7217110429 -16.7223917837 -16.7223917837 Force two-norm initial, final = 0.129751 3.42387e-08 Force max component initial, final = 0.114906 9.36361e-09 Final line search alpha, max atom move = 1 9.36361e-09 Iterations, force evaluations = 395 789 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90631 | 0.90631 | 0.90631 | 0.0 | 78.16 Neigh | 0.027139 | 0.027139 | 0.027139 | 0.0 | 2.34 Comm | 0.058185 | 0.058185 | 0.058185 | 0.0 | 5.02 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.02 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.08 Other | | 0.1668 | | | 14.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 Neighbor list builds = 19 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 : 112156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112156 -16.726911 -16.726911 -41.08028 -72.586178 55.476754 -106.13142 -16.726911 0 112200 -16.727097 -16.727097 -4.5990521 -6.9331864 -0.25722311 -6.6067469 -16.727097 0 112300 -16.727105 -16.727105 0.049326393 0.073327927 0.1033268 -0.028675547 -16.727105 0 112400 -16.727105 -16.727105 0.013957766 0.015288346 0.0023034517 0.024281499 -16.727105 0 112500 -16.727105 -16.727105 0.00077247224 0.0022995197 -0.0015377547 0.0015556518 -16.727105 0 112531 -16.727105 -16.727105 -1.3100581e-05 -8.694254e-06 -8.02019e-06 -2.2587298e-05 -16.727105 0 Loop time of 1.01872 on 1 procs for 375 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7269108869 -16.7271053251 -16.7271053251 Force two-norm initial, final = 0.0855148 1.65985e-07 Force max component initial, final = 0.0624227 3.31318e-08 Final line search alpha, max atom move = 0.5 1.65659e-08 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81178 | 0.81178 | 0.81178 | 0.0 | 79.69 Neigh | 0.026752 | 0.026752 | 0.026752 | 0.0 | 2.63 Comm | 0.048836 | 0.048836 | 0.048836 | 0.0 | 4.79 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.08 Other | | 0.1304 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 112531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112531 -16.727329 -16.727329 -2.4069688 -73.222593 70.058492 -4.0568061 -16.727329 0 112600 -16.727339 -16.727339 0.0079119129 0.0070717679 0.0094423155 0.0072216553 -16.727339 0 112700 -16.727339 -16.727339 1.6996481e-06 2.4929261e-06 -2.0475677e-06 4.6535858e-06 -16.727339 0 112800 -16.727339 -16.727339 9.5302841e-09 5.7813958e-08 2.5702206e-08 -5.4925312e-08 -16.727339 0 112900 -16.727339 -16.727339 1.9238422e-09 3.3566737e-09 2.4102878e-09 4.5652696e-12 -16.727339 0 112914 -16.727339 -16.727339 -1.2886935e-10 -3.638569e-10 6.6390747e-11 -8.9141897e-11 -16.727339 0 Loop time of 1.05228 on 1 procs for 383 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 = -16.7273285277 -16.7273390638 -16.7273390638 Force two-norm initial, final = 0.0596478 5.08742e-13 Force max component initial, final = 0.0430588 2.14017e-13 Final line search alpha, max atom move = 1 2.14017e-13 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88862 | 0.88862 | 0.88862 | 0.0 | 84.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028032 | 0.028032 | 0.028032 | 0.0 | 2.66 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.02 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.06 Other | | 0.1348 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 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 : 112914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112914 -16.72296 -16.72296 38.905425 7.8799099 7.6229805 101.21338 -16.72296 0 113000 -16.723118 -16.723118 -0.38378326 -0.52787451 -0.15073537 -0.4727399 -16.723118 0 113100 -16.723118 -16.723118 0.022846544 -0.011290648 0.11192505 -0.032094774 -16.723118 0 113200 -16.723118 -16.723118 -0.00013613275 -6.5722509e-06 -0.0011277341 0.00072590808 -16.723118 0 113269 -16.723118 -16.723118 -1.4957816e-08 -1.4171266e-07 2.1029403e-08 7.5809808e-08 -16.723118 0 Loop time of 0.758711 on 1 procs for 355 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7229604759 -16.7231183503 -16.7231183503 Force two-norm initial, final = 0.063854 5.64305e-09 Force max component initial, final = 0.0595182 1.38506e-09 Final line search alpha, max atom move = 0.5 6.92532e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62604 | 0.62604 | 0.62604 | 0.0 | 82.51 Neigh | 0.017766 | 0.017766 | 0.017766 | 0.0 | 2.34 Comm | 0.027969 | 0.027969 | 0.027969 | 0.0 | 3.69 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.01 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.08 Other | | 0.08625 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63234 ave 63234 max 63234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63234 Ave neighs/atom = 545.121 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 : 113269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113269 -16.718808 -16.718808 35.88496 -63.241117 70.97071 99.925286 -16.718808 0 113300 -16.718962 -16.718962 1.1323929 1.4650357 0.52145649 1.4106864 -16.718962 0 113400 -16.718973 -16.718973 0.42363195 0.67980717 0.16706208 0.4240266 -16.718973 0 113500 -16.718973 -16.718973 -0.044764345 -0.033826147 -0.054307551 -0.046159339 -16.718973 0 113600 -16.718973 -16.718973 -0.045465032 -0.0553593 -0.046158585 -0.034877211 -16.718973 0 113700 -16.718973 -16.718973 0.0010457269 -0.005952645 0.010610171 -0.0015203457 -16.718973 0 113800 -16.718973 -16.718973 -8.8082096e-06 -3.0195294e-05 1.0514651e-05 -6.7439852e-06 -16.718973 0 113825 -16.718973 -16.718973 2.7060426e-06 2.053595e-05 -2.4751231e-05 1.2333408e-05 -16.718973 0 Loop time of 1.31544 on 1 procs for 556 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 = -16.7188080767 -16.718972557 -16.718972557 Force two-norm initial, final = 0.0841181 2.03912e-08 Force max component initial, final = 0.0587706 1.45569e-08 Final line search alpha, max atom move = 1 1.45569e-08 Iterations, force evaluations = 556 1111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0735 | 1.0735 | 1.0735 | 0.0 | 81.61 Neigh | 0.01492 | 0.01492 | 0.01492 | 0.0 | 1.13 Comm | 0.073085 | 0.073085 | 0.073085 | 0.0 | 5.56 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.02 Modify | 0.001009 | 0.001009 | 0.001009 | 0.0 | 0.08 Other | | 0.1526 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113825 -16.712772 -16.712772 51.919232 -56.004349 68.023271 143.73877 -16.712772 0 113900 -16.713089 -16.713089 5.8826157 6.7219471 -6.006437 16.932337 -16.713089 0 114000 -16.713092 -16.713092 0.57677322 1.0972505 0.14270902 0.49036014 -16.713092 0 114100 -16.713092 -16.713092 0.00049614604 0.00087639169 0.00019951755 0.00041252887 -16.713092 0 114158 -16.713092 -16.713092 0.00036017394 0.00013420501 0.00063653506 0.00030978175 -16.713092 0 Loop time of 0.953856 on 1 procs for 333 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 = -16.7127720974 -16.7130923169 -16.7130923169 Force two-norm initial, final = 0.104172 4.84088e-07 Force max component initial, final = 0.0845528 3.74471e-07 Final line search alpha, max atom move = 1 3.74471e-07 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75751 | 0.75751 | 0.75751 | 0.0 | 79.42 Neigh | 0.007314 | 0.007314 | 0.007314 | 0.0 | 0.77 Comm | 0.042129 | 0.042129 | 0.042129 | 0.0 | 4.42 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.07 Other | | 0.1461 | | | 15.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63202 ave 63202 max 63202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63202 Ave neighs/atom = 544.845 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 : 114158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114158 -16.706393 -16.706393 57.663935 -46.396511 61.761432 157.62688 -16.706393 0 114200 -16.706752 -16.706752 -1.4128545 -0.22706709 -2.8467816 -1.1647149 -16.706752 0 114300 -16.706764 -16.706764 -0.22387469 -0.29588464 -0.13727657 -0.23846287 -16.706764 0 114400 -16.706764 -16.706764 -0.016290162 -0.038283757 -0.0093974618 -0.0011892669 -16.706764 0 114500 -16.706764 -16.706764 -0.0003535678 -0.0015272047 -0.00061440565 0.001080907 -16.706764 0 114600 -16.706764 -16.706764 -0.0021554979 -0.0045396553 -0.001848331 -7.850759e-05 -16.706764 0 114700 -16.706764 -16.706764 2.7290716e-05 -0.00019536009 0.00015799986 0.00011923238 -16.706764 0 114800 -16.706764 -16.706764 5.5537768e-07 3.5029137e-07 4.5503464e-07 8.6080703e-07 -16.706764 0 114890 -16.706764 -16.706764 -3.5736249e-09 -3.2701412e-09 -4.6343549e-09 -2.8163787e-09 -16.706764 0 Loop time of 1.60969 on 1 procs for 732 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 = -16.7063931683 -16.7067644446 -16.7067644446 Force two-norm initial, final = 0.108906 4.95618e-12 Force max component initial, final = 0.0927439 2.7272e-12 Final line search alpha, max atom move = 1 2.7272e-12 Iterations, force evaluations = 732 1463 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.327 | 1.327 | 1.327 | 0.0 | 82.44 Neigh | 0.040148 | 0.040148 | 0.040148 | 0.0 | 2.49 Comm | 0.058884 | 0.058884 | 0.058884 | 0.0 | 3.66 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.01 Modify | 0.001235 | 0.001235 | 0.001235 | 0.0 | 0.08 Other | | 0.1822 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114890 -16.700536 -16.700536 53.312431 -38.658971 51.410495 147.18577 -16.700536 0 114900 -16.700791 -16.700791 4.8846655 -7.090116 58.215338 -36.471225 -16.700791 0 115000 -16.700858 -16.700858 -1.5066106 -2.5887052 -1.9452027 0.01407612 -16.700858 0 115100 -16.700859 -16.700859 0.0014715679 0.00069194882 0.0016452456 0.0020775092 -16.700859 0 115200 -16.700859 -16.700859 -5.0218371e-05 -8.4694142e-05 -5.4207574e-05 -1.1753395e-05 -16.700859 0 115245 -16.700859 -16.700859 -8.9007111e-07 1.513148e-05 -1.2495346e-05 -5.3063467e-06 -16.700859 0 Loop time of 1.29486 on 1 procs for 355 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 = -16.7005363385 -16.7008585854 -16.7008585854 Force two-norm initial, final = 0.099864 3.59225e-08 Force max component initial, final = 0.0866233 8.90851e-09 Final line search alpha, max atom move = 0.5 4.45425e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0246 | 1.0246 | 1.0246 | 0.0 | 79.13 Neigh | 0.034796 | 0.034796 | 0.034796 | 0.0 | 2.69 Comm | 0.093089 | 0.093089 | 0.093089 | 0.0 | 7.19 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.03 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.05 Other | | 0.1414 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 Neighbor list builds = 12 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115245 -16.695669 -16.695669 45.525027 -28.4452 40.991113 124.02917 -16.695669 0 115300 -16.695897 -16.695897 3.7003145 7.3093138 -1.9958001 5.7874299 -16.695897 0 115400 -16.695899 -16.695899 0.054549619 -0.052170813 0.086975948 0.12884372 -16.695899 0 115500 -16.695899 -16.695899 0.061765419 0.052375739 -0.0701925 0.20311302 -16.695899 0 115600 -16.6959 -16.6959 -0.011835906 -0.013836151 -0.015061243 -0.0066103249 -16.6959 0 115700 -16.6959 -16.6959 -0.00082935541 -0.0017523413 -0.002326161 0.001590436 -16.6959 0 115800 -16.6959 -16.6959 0.00015409156 -0.00030724435 -0.0003329483 0.0011024673 -16.6959 0 115900 -16.6959 -16.6959 0.00021349032 5.9809865e-05 0.00012764679 0.00045301431 -16.6959 0 116000 -16.6959 -16.6959 -2.1614194e-05 -5.7527628e-05 0.00018198964 -0.00018930459 -16.6959 0 116091 -16.6959 -16.6959 9.9573885e-08 -1.7944952e-07 -4.3005452e-09 4.8247171e-07 -16.6959 0 Loop time of 1.72412 on 1 procs for 846 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 = -16.6956692396 -16.6958995014 -16.6958995014 Force two-norm initial, final = 0.0831857 3.31408e-10 Force max component initial, final = 0.073013 2.84011e-10 Final line search alpha, max atom move = 1 2.84011e-10 Iterations, force evaluations = 846 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4407 | 1.4407 | 1.4407 | 0.0 | 83.56 Neigh | 0.024408 | 0.024408 | 0.024408 | 0.0 | 1.42 Comm | 0.053957 | 0.053957 | 0.053957 | 0.0 | 3.13 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.02 Modify | 0.0011787 | 0.0011787 | 0.0011787 | 0.0 | 0.07 Other | | 0.2035 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 116091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116091 -16.692051 -16.692051 33.782919 -20.428966 28.666016 93.111708 -16.692051 0 116100 -16.69215 -16.69215 -37.905988 -5.9648857 -39.030518 -68.72256 -16.69215 0 116200 -16.69218 -16.69218 0.1073809 0.023403137 0.14031532 0.15842425 -16.69218 0 116300 -16.69218 -16.69218 0.0016777979 0.053234811 -0.016409515 -0.031791902 -16.69218 0 116400 -16.69218 -16.69218 -8.5215507e-05 -0.0010812224 7.009598e-06 0.00081856628 -16.69218 0 116459 -16.69218 -16.69218 6.7571625e-05 7.2575575e-05 5.7177952e-05 7.2961346e-05 -16.69218 0 Loop time of 0.583811 on 1 procs for 368 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6920508048 -16.6921798087 -16.6921798087 Force two-norm initial, final = 0.0619507 1.33698e-06 Force max component initial, final = 0.0548246 3.15715e-07 Final line search alpha, max atom move = 0.5 1.57857e-07 Iterations, force evaluations = 368 735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48511 | 0.48511 | 0.48511 | 0.0 | 83.09 Neigh | 0.011162 | 0.011162 | 0.011162 | 0.0 | 1.91 Comm | 0.02319 | 0.02319 | 0.02319 | 0.0 | 3.97 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.08 Other | | 0.06376 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63098 ave 63098 max 63098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63098 Ave neighs/atom = 543.948 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 : 116459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116459 -16.689795 -16.689795 20.742471 -13.041816 17.19634 58.07289 -16.689795 0 116500 -16.689844 -16.689844 -0.48695264 -1.2211531 -1.2083908 0.96868596 -16.689844 0 116600 -16.689846 -16.689846 0.2113197 0.3961534 0.30268554 -0.064879843 -16.689846 0 116700 -16.689846 -16.689846 -0.08058672 -0.14686062 0.014285112 -0.10918465 -16.689846 0 116800 -16.689846 -16.689846 0.0070420977 0.01139972 -0.047702593 0.057429166 -16.689846 0 116878 -16.689846 -16.689846 0.00027126558 -0.0006892191 0.00062605754 0.0008769583 -16.689846 0 Loop time of 1.10175 on 1 procs for 419 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6897948583 -16.6898457405 -16.6898457405 Force two-norm initial, final = 0.0385665 7.82021e-07 Force max component initial, final = 0.0341992 5.16434e-07 Final line search alpha, max atom move = 1 5.16434e-07 Iterations, force evaluations = 419 837 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89844 | 0.89844 | 0.89844 | 0.0 | 81.55 Neigh | 0.0060449 | 0.0060449 | 0.0060449 | 0.0 | 0.55 Comm | 0.030826 | 0.030826 | 0.030826 | 0.0 | 2.80 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.02 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.06 Other | | 0.1656 | | | 15.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 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 : 116878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116878 -16.688959 -16.688959 7.9290762 -4.6863819 6.4846753 21.988935 -16.688959 0 116900 -16.688966 -16.688966 -0.17659744 0.1522513 -0.71178316 0.029739526 -16.688966 0 117000 -16.688967 -16.688967 0.027839094 0.019773089 0.067906938 -0.004162745 -16.688967 0 117100 -16.688967 -16.688967 0.031840815 0.047214663 0.012030655 0.036277127 -16.688967 0 117200 -16.688967 -16.688967 -0.00032041364 0.01001166 -0.0088991551 -0.0020737458 -16.688967 0 117277 -16.688967 -16.688967 -0.00061591136 -0.0012374841 0.00053217312 -0.0011424231 -16.688967 0 Loop time of 0.842768 on 1 procs for 399 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 = -16.6889591885 -16.6889666283 -16.6889666283 Force two-norm initial, final = 0.0145752 1.04749e-06 Force max component initial, final = 0.0129506 7.28865e-07 Final line search alpha, max atom move = 1 7.28865e-07 Iterations, force evaluations = 399 797 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6616 | 0.6616 | 0.6616 | 0.0 | 78.50 Neigh | 0.017901 | 0.017901 | 0.017901 | 0.0 | 2.12 Comm | 0.05401 | 0.05401 | 0.05401 | 0.0 | 6.41 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.10 Other | | 0.1082 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 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 : 117277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117277 -16.689555 -16.689555 -3.8782103 3.3772551 -2.2732917 -12.738594 -16.689555 0 117300 -16.689557 -16.689557 1.0694938 0.87156048 2.3494501 -0.012529077 -16.689557 0 117400 -16.689557 -16.689557 0.040472089 0.016086313 0.12746574 -0.022135782 -16.689557 0 117500 -16.689557 -16.689557 0.0069473474 -0.007971755 0.012522556 0.016291241 -16.689557 0 117600 -16.689557 -16.689557 0.0015444326 -0.0011184256 0.0022444571 0.0035072664 -16.689557 0 117632 -16.689557 -16.689557 -7.3987732e-07 -2.2647857e-05 3.2612094e-05 -1.2183869e-05 -16.689557 0 Loop time of 0.720946 on 1 procs for 355 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 = -16.6895546973 -16.6895574615 -16.6895574615 Force two-norm initial, final = 0.00839667 2.76317e-07 Force max component initial, final = 0.00750283 5.0322e-08 Final line search alpha, max atom move = 0.5 2.5161e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60035 | 0.60035 | 0.60035 | 0.0 | 83.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044028 | 0.044028 | 0.044028 | 0.0 | 6.11 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.03 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.09 Other | | 0.07567 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63090 ave 63090 max 63090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63090 Ave neighs/atom = 543.879 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 : 117632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117632 -16.691576 -16.691576 -18.465837 9.3766557 -14.858763 -49.915404 -16.691576 0 117700 -16.691613 -16.691613 -1.3907895 -2.2897196 -2.2532073 0.37055828 -16.691613 0 117800 -16.691614 -16.691614 0.056540833 0.15202354 -0.15429757 0.17189653 -16.691614 0 117900 -16.691614 -16.691614 0.005313464 0.0041054763 0.022912198 -0.011077283 -16.691614 0 117907 -16.691614 -16.691614 -0.0099397533 -0.024872739 -0.0016105231 -0.0033359979 -16.691614 0 Loop time of 0.479005 on 1 procs for 275 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 = -16.6915759863 -16.6916137626 -16.6916137626 Force two-norm initial, final = 0.0328562 1.63768e-05 Force max component initial, final = 0.0293988 1.46477e-05 Final line search alpha, max atom move = 1 1.46477e-05 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39328 | 0.39328 | 0.39328 | 0.0 | 82.10 Neigh | 0.0067263 | 0.0067263 | 0.0067263 | 0.0 | 1.40 Comm | 0.023102 | 0.023102 | 0.023102 | 0.0 | 4.82 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.03 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.13 Other | | 0.05515 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 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 : 117907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117907 -16.694973 -16.694973 -28.52516 19.420942 -24.372546 -80.623874 -16.694973 0 118000 -16.695077 -16.695077 0.03719223 -0.18201752 0.14335323 0.15024098 -16.695077 0 118100 -16.695077 -16.695077 0.0011120226 -0.051261056 0.1086276 -0.054030471 -16.695077 0 118200 -16.695077 -16.695077 0.00029276846 0.0031295264 -0.001677796 -0.00057342499 -16.695077 0 118262 -16.695077 -16.695077 -1.3473314e-07 -5.3830754e-06 5.9020281e-06 -9.2315208e-07 -16.695077 0 Loop time of 0.991173 on 1 procs for 355 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6949728768 -16.6950771297 -16.6950771297 Force two-norm initial, final = 0.0537594 5.94761e-08 Force max component initial, final = 0.0474808 1.19167e-08 Final line search alpha, max atom move = 0.5 5.95835e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84297 | 0.84297 | 0.84297 | 0.0 | 85.05 Neigh | 0.0083771 | 0.0083771 | 0.0083771 | 0.0 | 0.85 Comm | 0.02595 | 0.02595 | 0.02595 | 0.0 | 2.62 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.06 Other | | 0.1131 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63106 ave 63106 max 63106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63106 Ave neighs/atom = 544.017 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118262 -16.699623 -16.699623 -40.077082 24.467574 -34.673142 -110.02568 -16.699623 0 118300 -16.699806 -16.699806 -5.7798583 3.6546127 -9.7381312 -11.256056 -16.699806 0 118400 -16.699818 -16.699818 2.2323623 3.0740765 2.8314436 0.79156675 -16.699818 0 118500 -16.699819 -16.699819 -0.23220339 0.59320715 -0.27400135 -1.015816 -16.699819 0 118600 -16.699819 -16.699819 -0.045971422 0.05745643 -0.18861678 -0.0067539128 -16.699819 0 118700 -16.699819 -16.699819 -0.022486479 -0.022097339 0.02224255 -0.067604648 -16.699819 0 118800 -16.699819 -16.699819 -3.7898716e-07 6.0776394e-06 6.3432859e-05 -7.064746e-05 -16.699819 0 118900 -16.699819 -16.699819 9.4167269e-09 -1.2451487e-07 3.0216723e-07 -1.4940218e-07 -16.699819 0 118954 -16.699819 -16.699819 -9.1365611e-10 1.7975942e-08 -6.2435488e-09 -1.4473361e-08 -16.699819 0 Loop time of 1.41255 on 1 procs for 692 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6996232831 -16.6998187266 -16.6998187266 Force two-norm initial, final = 0.0732967 1.73444e-11 Force max component initial, final = 0.0647865 1.05819e-11 Final line search alpha, max atom move = 1 1.05819e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1906 | 1.1906 | 1.1906 | 0.0 | 84.29 Neigh | 0.0070682 | 0.0070682 | 0.0070682 | 0.0 | 0.50 Comm | 0.049073 | 0.049073 | 0.049073 | 0.0 | 3.47 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.02 Modify | 0.0010726 | 0.0010726 | 0.0010726 | 0.0 | 0.08 Other | | 0.1644 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63202 ave 63202 max 63202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63202 Ave neighs/atom = 544.845 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 : 118954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118954 -16.705305 -16.705305 -47.209554 32.948001 -43.963082 -130.61358 -16.705305 0 119000 -16.705578 -16.705578 1.7383801 0.71349847 1.0489797 3.452662 -16.705578 0 119100 -16.705591 -16.705591 -0.17517097 0.016907558 -0.32346838 -0.21895208 -16.705591 0 119200 -16.705591 -16.705591 -0.014594939 0.034185928 -0.010980175 -0.06699057 -16.705591 0 119300 -16.705591 -16.705591 -0.0096296802 -0.015185735 0.00080419843 -0.014507504 -16.705591 0 119324 -16.705591 -16.705591 4.4415285e-06 6.5343056e-05 5.8383242e-05 -0.00011040171 -16.705591 0 Loop time of 0.67203 on 1 procs for 370 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.705305267 -16.7055912808 -16.7055912808 Force two-norm initial, final = 0.0880712 2.96486e-07 Force max component initial, final = 0.0768935 6.49974e-08 Final line search alpha, max atom move = 0.5 3.24987e-08 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55252 | 0.55252 | 0.55252 | 0.0 | 82.22 Neigh | 0.01151 | 0.01151 | 0.01151 | 0.0 | 1.71 Comm | 0.029788 | 0.029788 | 0.029788 | 0.0 | 4.43 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.04 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.10 Other | | 0.0773 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63114 ave 63114 max 63114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63114 Ave neighs/atom = 544.086 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119324 -16.711588 -16.711588 -52.286621 40.024082 -53.150174 -143.73377 -16.711588 0 119400 -16.711927 -16.711927 0.68715868 -0.076438281 1.3833797 0.75453465 -16.711927 0 119500 -16.711931 -16.711931 0.15464407 0.075120652 0.17583049 0.21298106 -16.711931 0 119600 -16.711931 -16.711931 -0.0019837962 -0.00012794745 -0.0029016021 -0.002921839 -16.711931 0 119686 -16.711931 -16.711931 2.1091742e-06 2.0454849e-06 6.4847698e-07 3.6335606e-06 -16.711931 0 Loop time of 0.743414 on 1 procs for 362 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 = -16.7115875085 -16.7119310565 -16.7119310565 Force two-norm initial, final = 0.0981948 1.59074e-08 Force max component initial, final = 0.0845969 3.94637e-09 Final line search alpha, max atom move = 0.5 1.97318e-09 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58376 | 0.58376 | 0.58376 | 0.0 | 78.52 Neigh | 0.013791 | 0.013791 | 0.013791 | 0.0 | 1.86 Comm | 0.028688 | 0.028688 | 0.028688 | 0.0 | 3.86 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.10 Other | | 0.1163 | | | 15.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63058 ave 63058 max 63058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63058 Ave neighs/atom = 543.603 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119686 -16.717727 -16.717727 -49.806825 49.05182 -60.733028 -137.73927 -16.717727 0 119700 -16.717991 -16.717991 37.876925 53.650196 11.91865 48.06193 -16.717991 0 119800 -16.718047 -16.718047 -0.039255735 -2.0815378 0.15922024 1.8045503 -16.718047 0 119900 -16.718048 -16.718048 -0.055425958 -0.1407798 -0.87624519 0.85074712 -16.718048 0 120000 -16.718048 -16.718048 -0.047097022 0.040414753 0.49995575 -0.68166157 -16.718048 0 120100 -16.718048 -16.718048 -0.00061480054 -0.00029029188 0.001357727 -0.0029118367 -16.718048 0 120200 -16.718048 -16.718048 1.4092969e-05 -6.5105438e-05 0.00015253977 -4.5155426e-05 -16.718048 0 120300 -16.718048 -16.718048 6.1809861e-07 -7.1548641e-07 -2.1394662e-06 4.7092485e-06 -16.718048 0 120400 -16.718048 -16.718048 3.7001008e-07 5.2018047e-07 1.3571801e-07 4.5413176e-07 -16.718048 0 120480 -16.718048 -16.718048 1.412237e-09 1.226459e-09 6.2186376e-10 2.3883881e-09 -16.718048 0 Loop time of 2.24993 on 1 procs for 794 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 = -16.7177272291 -16.7180483357 -16.7180483357 Force two-norm initial, final = 0.0978049 1.94349e-12 Force max component initial, final = 0.0810476 1.40545e-12 Final line search alpha, max atom move = 1 1.40545e-12 Iterations, force evaluations = 794 1587 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8911 | 1.8911 | 1.8911 | 0.0 | 84.05 Neigh | 0.012743 | 0.012743 | 0.012743 | 0.0 | 0.57 Comm | 0.088732 | 0.088732 | 0.088732 | 0.0 | 3.94 Output | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.02 Modify | 0.017067 | 0.017067 | 0.017067 | 0.0 | 0.76 Other | | 0.2397 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120480 -16.722549 -16.722549 -37.694073 57.371174 -65.701233 -104.75216 -16.722549 0 120500 -16.72272 -16.72272 -1.3113269 0.28442426 2.4912883 -6.7096931 -16.72272 0 120600 -16.722744 -16.722744 0.18880965 0.23714921 -0.50784932 0.83712907 -16.722744 0 120700 -16.722744 -16.722744 -0.041086391 0.056819225 -0.09619384 -0.083884559 -16.722744 0 120800 -16.722744 -16.722744 0.038393361 0.035999951 0.027206972 0.051973161 -16.722744 0 120900 -16.722744 -16.722744 -0.0017477528 -0.0040392369 0.00064714196 -0.0018511634 -16.722744 0 120943 -16.722744 -16.722744 -0.0010167512 -0.0012676413 -0.00078429876 -0.00099831338 -16.722744 0 Loop time of 0.800102 on 1 procs for 463 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 = -16.7225492707 -16.7227441483 -16.7227441483 Force two-norm initial, final = 0.0834702 1.05847e-06 Force max component initial, final = 0.0616226 7.45409e-07 Final line search alpha, max atom move = 1 7.45409e-07 Iterations, force evaluations = 463 925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67227 | 0.67227 | 0.67227 | 0.0 | 84.02 Neigh | 0.0081272 | 0.0081272 | 0.0081272 | 0.0 | 1.02 Comm | 0.030786 | 0.030786 | 0.030786 | 0.0 | 3.85 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.03 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.08 Other | | 0.088 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 120943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120943 -16.724503 -16.724503 -13.985375 65.362944 -65.697779 -41.621289 -16.724503 0 121000 -16.724541 -16.724541 4.5156849 4.4274207 5.9015533 3.2180806 -16.724541 0 121100 -16.724541 -16.724541 0.2472323 0.34184292 0.11485874 0.28499526 -16.724541 0 121200 -16.724542 -16.724542 0.018391323 0.036247561 -0.023973012 0.04289942 -16.724542 0 121300 -16.724542 -16.724542 6.8300517e-05 -0.0031633245 0.0026712309 0.00069699519 -16.724542 0 121400 -16.724542 -16.724542 0.00039954738 0.00098793907 0.0019654193 -0.0017547163 -16.724542 0 121417 -16.724542 -16.724542 -0.00019893766 -0.0014920535 0.00096160061 -6.6360137e-05 -16.724542 0 Loop time of 1.16844 on 1 procs for 474 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 = -16.724503332 -16.7245415052 -16.7245415052 Force two-norm initial, final = 0.0604675 1.08465e-06 Force max component initial, final = 0.0386412 8.77304e-07 Final line search alpha, max atom move = 1 8.77304e-07 Iterations, force evaluations = 474 947 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99447 | 0.99447 | 0.99447 | 0.0 | 85.11 Neigh | 0.017807 | 0.017807 | 0.017807 | 0.0 | 1.52 Comm | 0.047375 | 0.047375 | 0.047375 | 0.0 | 4.05 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.06 Other | | 0.1079 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121417 -16.722117 -16.722117 20.631512 68.269451 -60.271887 53.896971 -16.722117 0 121500 -16.722171 -16.722171 0.34137358 0.13521426 -0.20722301 1.0961295 -16.722171 0 121600 -16.722171 -16.722171 0.41599682 1.0781524 -0.19667443 0.36651245 -16.722171 0 121700 -16.722171 -16.722171 0.15534425 -0.0064639202 0.36652293 0.10597376 -16.722171 0 121800 -16.722171 -16.722171 0.0054802315 0.033704596 0.036652797 -0.053916698 -16.722171 0 121900 -16.722171 -16.722171 0.028729966 0.019616999 0.038656539 0.027916361 -16.722171 0 122000 -16.722171 -16.722171 0.00011609936 0.00048580221 -0.00012927737 -8.2267611e-06 -16.722171 0 122100 -16.722171 -16.722171 4.1962489e-06 -1.0707885e-06 5.7245893e-06 7.9349458e-06 -16.722171 0 122123 -16.722171 -16.722171 6.367011e-09 3.241718e-06 -2.1783446e-06 -1.0442724e-06 -16.722171 0 Loop time of 1.574 on 1 procs for 706 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 = -16.7221173141 -16.7221711675 -16.7221711675 Force two-norm initial, final = 0.0633845 6.78895e-09 Force max component initial, final = 0.0401511 1.90635e-09 Final line search alpha, max atom move = 0.5 9.53175e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2927 | 1.2927 | 1.2927 | 0.0 | 82.13 Neigh | 0.0031519 | 0.0031519 | 0.0031519 | 0.0 | 0.20 Comm | 0.088953 | 0.088953 | 0.088953 | 0.0 | 5.65 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.03 Modify | 0.0014071 | 0.0014071 | 0.0014071 | 0.0 | 0.09 Other | | 0.1874 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63114 ave 63114 max 63114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63114 Ave neighs/atom = 544.086 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122123 -16.714849 -16.714849 62.120879 65.394998 -48.781034 169.74867 -16.714849 0 122200 -16.715279 -16.715279 0.095563826 1.3754935 -1.9225735 0.83377144 -16.715279 0 122300 -16.715282 -16.715282 -0.41035997 -0.4066347 -0.3758322 -0.448613 -16.715282 0 122400 -16.715282 -16.715282 -0.012149336 -0.044208062 -0.0013737924 0.0091338468 -16.715282 0 122493 -16.715282 -16.715282 3.8677213e-05 0.00016310305 -7.1920717e-05 2.4849306e-05 -16.715282 0 Loop time of 0.836605 on 1 procs for 370 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 = -16.7148490543 -16.7152823412 -16.7152823412 Force two-norm initial, final = 0.116882 7.19552e-07 Force max component initial, final = 0.0998429 1.64377e-07 Final line search alpha, max atom move = 0.5 8.21884e-08 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67665 | 0.67665 | 0.67665 | 0.0 | 80.88 Neigh | 0.0089338 | 0.0089338 | 0.0089338 | 0.0 | 1.07 Comm | 0.031978 | 0.031978 | 0.031978 | 0.0 | 3.82 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.10 Other | | 0.118 | | | 14.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 122493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122493 -16.703654 -16.703654 97.363078 54.776338 -34.832679 272.14557 -16.703654 0 122500 -16.704394 -16.704394 18.411309 -6.0207241 26.18982 35.06483 -16.704394 0 122600 -16.704705 -16.704705 -3.5829872 -10.027373 -9.8378979 9.116309 -16.704705 0 122700 -16.70471 -16.70471 1.9332614 1.9711488 0.34505063 3.4835849 -16.70471 0 122800 -16.704711 -16.704711 -0.58156888 -0.57069522 -1.2481906 0.0741792 -16.704711 0 122900 -16.704711 -16.704711 0.15995628 0.16480847 0.17807472 0.13698567 -16.704711 0 123000 -16.704711 -16.704711 0.0010355424 0.0011560907 0.00087338041 0.0010771561 -16.704711 0 123070 -16.704711 -16.704711 -7.8454346e-07 -2.1368213e-06 4.1491282e-07 -6.317219e-07 -16.704711 0 Loop time of 1.15225 on 1 procs for 577 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7036542148 -16.7047110042 -16.7047110042 Force two-norm initial, final = 0.175204 3.72176e-09 Force max component initial, final = 0.160114 1.25773e-09 Final line search alpha, max atom move = 0.5 6.28864e-10 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88704 | 0.88704 | 0.88704 | 0.0 | 76.98 Neigh | 0.054167 | 0.054167 | 0.054167 | 0.0 | 4.70 Comm | 0.043751 | 0.043751 | 0.043751 | 0.0 | 3.80 Output | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.03 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.08 Other | | 0.166 | | | 14.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 Neighbor list builds = 25 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123070 -16.690383 -16.690383 121.94848 39.797531 -21.644252 347.69217 -16.690383 0 123100 -16.691889 -16.691889 -9.2561227 -2.8866884 -2.1954127 -22.686267 -16.691889 0 123200 -16.69199 -16.69199 1.8083193 2.18768 0.64431972 2.5929581 -16.69199 0 123300 -16.691993 -16.691993 -0.3427753 0.29629338 0.42492723 -1.7495465 -16.691993 0 123400 -16.691994 -16.691994 -0.13406513 -0.67005318 -0.59134437 0.85920217 -16.691994 0 123500 -16.691994 -16.691994 -0.0097031325 -0.011336945 0.085590966 -0.10336342 -16.691994 0 123600 -16.691994 -16.691994 -0.00013471026 7.6591851e-06 -0.00034065973 -7.1130226e-05 -16.691994 0 123700 -16.691994 -16.691994 0.00017605717 0.00025575302 -6.1950662e-05 0.00033436915 -16.691994 0 123784 -16.691994 -16.691994 1.9338146e-10 -8.3639469e-09 9.0635635e-09 -1.1947224e-10 -16.691994 0 Loop time of 1.97208 on 1 procs for 714 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6903831696 -16.6919943664 -16.6919943664 Force two-norm initial, final = 0.219597 1.49598e-09 Force max component initial, final = 0.204648 3.04293e-10 Final line search alpha, max atom move = 0.5 1.52147e-10 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6486 | 1.6486 | 1.6486 | 0.0 | 83.60 Neigh | 0.037957 | 0.037957 | 0.037957 | 0.0 | 1.92 Comm | 0.068214 | 0.068214 | 0.068214 | 0.0 | 3.46 Output | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.02 Modify | 0.00107 | 0.00107 | 0.00107 | 0.0 | 0.05 Other | | 0.2158 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 Neighbor list builds = 25 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123784 -16.676776 -16.676776 129.03275 21.837476 -12.041916 377.30269 -16.676776 0 123800 -16.678361 -16.678361 10.258876 13.411131 30.663679 -13.298182 -16.678361 0 123900 -16.678625 -16.678625 0.12834534 -1.551048 1.8454464 0.090637627 -16.678625 0 124000 -16.678626 -16.678626 -0.0053445851 0.216315 -0.18012695 -0.052221813 -16.678626 0 124100 -16.678626 -16.678626 0.0054602285 0.013910027 0.005420569 -0.0029499104 -16.678626 0 124200 -16.678626 -16.678626 0.00016692348 -8.6553405e-05 0.0001117998 0.00047552404 -16.678626 0 124300 -16.678626 -16.678626 1.3800705e-06 -3.9591855e-06 1.9914105e-06 6.1079865e-06 -16.678626 0 124400 -16.678626 -16.678626 8.6491046e-08 6.4570786e-08 1.4172445e-07 5.3177905e-08 -16.678626 0 124449 -16.678626 -16.678626 -5.426439e-09 1.5101605e-08 -8.0909889e-09 -2.3289933e-08 -16.678626 0 Loop time of 1.35546 on 1 procs for 665 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 = -16.6767759136 -16.678625613 -16.678625613 Force two-norm initial, final = 0.236902 1.70956e-11 Force max component initial, final = 0.222196 1.37144e-11 Final line search alpha, max atom move = 1 1.37144e-11 Iterations, force evaluations = 665 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1364 | 1.1364 | 1.1364 | 0.0 | 83.84 Neigh | 0.03428 | 0.03428 | 0.03428 | 0.0 | 2.53 Comm | 0.048059 | 0.048059 | 0.048059 | 0.0 | 3.55 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.02 Modify | 0.0010648 | 0.0010648 | 0.0010648 | 0.0 | 0.08 Other | | 0.1354 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63058 ave 63058 max 63058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63058 Ave neighs/atom = 543.603 Neighbor list builds = 25 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124449 -16.663882 -16.663882 125.38081 5.3706873 -5.4368358 376.20859 -16.663882 0 124500 -16.665622 -16.665622 3.5071385 3.1979761 -5.3041581 12.627597 -16.665622 0 124600 -16.665685 -16.665685 -1.5418088 -1.5011787 -1.7274426 -1.396805 -16.665685 0 124700 -16.665686 -16.665686 0.25772778 0.21781157 0.2549477 0.30042406 -16.665686 0 124800 -16.665686 -16.665686 0.018071246 0.012432156 0.015210754 0.026570828 -16.665686 0 124900 -16.665686 -16.665686 -0.0037145911 -0.0099592035 -0.0084959432 0.0073113735 -16.665686 0 125000 -16.665686 -16.665686 -0.002885542 -0.003931286 -0.0039311124 -0.00079422763 -16.665686 0 125100 -16.665686 -16.665686 -0.00034083821 -0.00021369782 -0.00017495007 -0.00063386675 -16.665686 0 125155 -16.665686 -16.665686 -6.4192809e-08 1.2390051e-05 -1.1630554e-05 -9.5207501e-07 -16.665686 0 Loop time of 2.10741 on 1 procs for 706 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6638816927 -16.6656859442 -16.6656859442 Force two-norm initial, final = 0.235555 3.61581e-08 Force max component initial, final = 0.221683 7.30623e-09 Final line search alpha, max atom move = 0.5 3.65312e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6692 | 1.6692 | 1.6692 | 0.0 | 79.21 Neigh | 0.038658 | 0.038658 | 0.038658 | 0.0 | 1.83 Comm | 0.11681 | 0.11681 | 0.11681 | 0.0 | 5.54 Output | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.02 Modify | 0.0014589 | 0.0014589 | 0.0014589 | 0.0 | 0.07 Other | | 0.281 | | | 13.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 Neighbor list builds = 31 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 : 125155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125155 -16.65222 -16.65222 117.12089 -2.9616825 -1.4864988 355.81084 -16.65222 0 125200 -16.653755 -16.653755 11.220468 1.4434784 32.889982 -0.6720577 -16.653755 0 125300 -16.653805 -16.653805 -0.038983391 -0.057396847 0.083914227 -0.14346755 -16.653805 0 125400 -16.653805 -16.653805 -0.14005728 -0.12750136 -0.17101895 -0.12165153 -16.653805 0 125500 -16.653805 -16.653805 -0.00022323972 0.00011763838 -7.8220049e-05 -0.00070913748 -16.653805 0 125510 -16.653805 -16.653805 6.3852223e-08 0.00011382419 -8.5269129e-05 -2.8363509e-05 -16.653805 0 Loop time of 0.623027 on 1 procs for 355 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 = -16.6522196211 -16.6538053083 -16.6538053083 Force two-norm initial, final = 0.222397 2.53792e-07 Force max component initial, final = 0.209791 6.71585e-08 Final line search alpha, max atom move = 0.5 3.35792e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49911 | 0.49911 | 0.49911 | 0.0 | 80.11 Neigh | 0.028312 | 0.028312 | 0.028312 | 0.0 | 4.54 Comm | 0.026523 | 0.026523 | 0.026523 | 0.0 | 4.26 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.03 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.08 Other | | 0.06836 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 Neighbor list builds = 23 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 : 125510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125510 -16.641973 -16.641973 104.50351 -9.660617 0.23384263 322.93732 -16.641973 0 125600 -16.643269 -16.643269 -0.63664924 -0.53314235 -1.6228033 0.24599792 -16.643269 0 125700 -16.643272 -16.643272 0.49199315 -0.049184574 0.35151635 1.1736477 -16.643272 0 125800 -16.643272 -16.643272 0.020566132 -0.028662012 0.099829962 -0.0094695551 -16.643272 0 125900 -16.643272 -16.643272 -0.00077698352 -0.0026624684 -0.0020792968 0.0024108147 -16.643272 0 126000 -16.643272 -16.643272 -6.3234765e-05 -0.00097941079 0.00087289432 -8.3187824e-05 -16.643272 0 126015 -16.643272 -16.643272 1.2578382e-05 3.5175457e-05 -5.1804064e-05 5.4363754e-05 -16.643272 0 Loop time of 1.21654 on 1 procs for 505 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 = -16.6419732455 -16.6432722821 -16.6432722821 Force two-norm initial, final = 0.201619 6.00088e-08 Force max component initial, final = 0.19052 3.20718e-08 Final line search alpha, max atom move = 1 3.20718e-08 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0089 | 1.0089 | 1.0089 | 0.0 | 82.93 Neigh | 0.031223 | 0.031223 | 0.031223 | 0.0 | 2.57 Comm | 0.039888 | 0.039888 | 0.039888 | 0.0 | 3.28 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.02 Modify | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 0.08 Other | | 0.1353 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 25 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126015 -16.633207 -16.633207 90.649473 -12.224527 1.6919321 282.48101 -16.633207 0 126100 -16.634195 -16.634195 1.9750883 2.1478209 7.5286214 -3.7511774 -16.634195 0 126200 -16.634202 -16.634202 0.3552743 -0.36440728 0.63609134 0.79413884 -16.634202 0 126300 -16.634203 -16.634203 0.53494522 -0.016287022 0.73778359 0.8833391 -16.634203 0 126400 -16.634203 -16.634203 -0.050248706 -0.062457661 -0.032722011 -0.055566447 -16.634203 0 126500 -16.634203 -16.634203 -0.0012589948 -0.0015918626 -0.0017795734 -0.00040554835 -16.634203 0 126600 -16.634203 -16.634203 5.5864894e-06 2.5291614e-05 3.0255667e-06 -1.1557713e-05 -16.634203 0 126700 -16.634203 -16.634203 4.1113725e-07 -1.1926243e-06 1.0137e-06 1.412336e-06 -16.634203 0 126721 -16.634203 -16.634203 6.0649684e-10 3.0985137e-08 -3.8770389e-08 9.6047433e-09 -16.634203 0 Loop time of 1.62598 on 1 procs for 706 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6332065913 -16.6342028372 -16.6342028372 Force two-norm initial, final = 0.17629 6.10698e-10 Force max component initial, final = 0.166744 1.21105e-10 Final line search alpha, max atom move = 0.5 6.05524e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.341 | 1.341 | 1.341 | 0.0 | 82.47 Neigh | 0.031906 | 0.031906 | 0.031906 | 0.0 | 1.96 Comm | 0.074011 | 0.074011 | 0.074011 | 0.0 | 4.55 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.02 Modify | 0.0014141 | 0.0014141 | 0.0014141 | 0.0 | 0.09 Other | | 0.1774 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 25 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126721 -16.625851 -16.625851 74.66213 -15.638724 1.0924797 238.53264 -16.625851 0 126800 -16.626569 -16.626569 -1.1460055 0.83665457 -0.91282151 -3.3618497 -16.626569 0 126900 -16.626572 -16.626572 0.51022477 0.18583601 0.98529958 0.35953871 -16.626572 0 127000 -16.626572 -16.626572 0.22199548 0.098039352 0.36997474 0.19797236 -16.626572 0 127100 -16.626572 -16.626572 0.0085054713 -0.023841531 0.058270456 -0.0089125116 -16.626572 0 127200 -16.626572 -16.626572 0.0023637106 0.010625207 -0.011816747 0.0082826716 -16.626572 0 127300 -16.626572 -16.626572 6.2328336e-05 0.00046047745 2.6561456e-05 -0.0003000539 -16.626572 0 127394 -16.626572 -16.626572 -1.4041441e-05 -3.5025684e-06 -9.4133355e-06 -2.9208419e-05 -16.626572 0 Loop time of 1.73643 on 1 procs for 673 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 = -16.6258507128 -16.6265723823 -16.6265723823 Force two-norm initial, final = 0.148985 3.49165e-08 Force max component initial, final = 0.140871 1.72497e-08 Final line search alpha, max atom move = 1 1.72497e-08 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4032 | 1.4032 | 1.4032 | 0.0 | 80.81 Neigh | 0.035367 | 0.035367 | 0.035367 | 0.0 | 2.04 Comm | 0.10964 | 0.10964 | 0.10964 | 0.0 | 6.31 Output | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.02 Modify | 0.0012107 | 0.0012107 | 0.0012107 | 0.0 | 0.07 Other | | 0.1866 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 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 : 127394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127394 -16.619841 -16.619841 60.932875 -14.821801 1.391321 196.2291 -16.619841 0 127400 -16.62017 -16.62017 -7.9243193 -8.5211392 -0.53936109 -14.712458 -16.62017 0 127500 -16.620334 -16.620334 0.28098094 0.4038034 -1.1228961 1.5620355 -16.620334 0 127600 -16.620335 -16.620335 -0.0015109022 -0.012288571 0.00030140101 0.0074544639 -16.620335 0 127700 -16.620335 -16.620335 0.0048714942 -0.00034271952 0.0078790919 0.0070781103 -16.620335 0 127749 -16.620335 -16.620335 -1.8279188e-05 -9.8608826e-05 0.00015454991 -0.00011077865 -16.620335 0 Loop time of 0.648315 on 1 procs for 355 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6198412172 -16.6203347656 -16.6203347656 Force two-norm initial, final = 0.122568 4.24107e-07 Force max component initial, final = 0.115937 1.02338e-07 Final line search alpha, max atom move = 0.5 5.11691e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5122 | 0.5122 | 0.5122 | 0.0 | 79.00 Neigh | 0.034768 | 0.034768 | 0.034768 | 0.0 | 5.36 Comm | 0.039703 | 0.039703 | 0.039703 | 0.0 | 6.12 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.04 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.06 Other | | 0.06098 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 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 : 127749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127749 -16.615106 -16.615106 47.874151 -13.186953 1.6417276 155.16768 -16.615106 0 127800 -16.615411 -16.615411 -4.6045396 -4.2520222 -6.0148029 -3.5467935 -16.615411 0 127900 -16.615418 -16.615418 0.97043833 0.9327542 0.25839893 1.7201619 -16.615418 0 128000 -16.615418 -16.615418 -0.14069007 -0.42951305 0.12128175 -0.11383892 -16.615418 0 128100 -16.615418 -16.615418 0.023712347 0.043625669 0.022287563 0.0052238085 -16.615418 0 128200 -16.615418 -16.615418 5.3244891e-05 4.7738576e-05 9.3006542e-05 1.8989556e-05 -16.615418 0 128281 -16.615418 -16.615418 -3.7924389e-07 -7.6849276e-07 -4.1541627e-07 4.6177372e-08 -16.615418 0 Loop time of 1.05665 on 1 procs for 532 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 = -16.6151060832 -16.6154183093 -16.6154183093 Force two-norm initial, final = 0.0969303 6.9341e-10 Force max component initial, final = 0.0917098 4.54351e-10 Final line search alpha, max atom move = 1 4.54351e-10 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85209 | 0.85209 | 0.85209 | 0.0 | 80.64 Neigh | 0.019458 | 0.019458 | 0.019458 | 0.0 | 1.84 Comm | 0.040577 | 0.040577 | 0.040577 | 0.0 | 3.84 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.09 Other | | 0.1434 | | | 13.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 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 : 128281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128281 -16.611588 -16.611588 35.248546 -10.094055 1.3398229 114.49987 -16.611588 0 128300 -16.611746 -16.611746 4.5569826 1.5958969 8.8132174 3.2618333 -16.611746 0 128400 -16.611763 -16.611763 0.083859777 -0.51628429 0.84279139 -0.074927771 -16.611763 0 128500 -16.611763 -16.611763 0.063890787 0.46188724 -0.30318939 0.032974507 -16.611763 0 128600 -16.611763 -16.611763 -0.084325497 -0.20536419 -0.028025285 -0.019587022 -16.611763 0 128651 -16.611763 -16.611763 4.8631714e-05 -0.0010280305 0.0019191591 -0.00074523345 -16.611763 0 Loop time of 0.751364 on 1 procs for 370 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 = -16.6115884319 -16.6117630279 -16.6117630279 Force two-norm initial, final = 0.0715615 3.06718e-06 Force max component initial, final = 0.0676931 1.13484e-06 Final line search alpha, max atom move = 1 1.13484e-06 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62402 | 0.62402 | 0.62402 | 0.0 | 83.05 Neigh | 0.0097556 | 0.0097556 | 0.0097556 | 0.0 | 1.30 Comm | 0.047318 | 0.047318 | 0.047318 | 0.0 | 6.30 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.08 Other | | 0.06952 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 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 : 128651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128651 -16.609239 -16.609239 23.016124 -7.9146719 0.3867279 76.576315 -16.609239 0 128700 -16.609313 -16.609313 -1.8707054 -1.205667 -1.8419967 -2.5644524 -16.609313 0 128800 -16.609317 -16.609317 -0.5558142 -0.92054451 -1.2899932 0.54309515 -16.609317 0 128900 -16.609317 -16.609317 -0.13503599 -0.51110041 -0.13416154 0.24015399 -16.609317 0 129000 -16.609317 -16.609317 -0.23708477 -0.22094495 -0.076942052 -0.41336731 -16.609317 0 129100 -16.609317 -16.609317 -0.0017603451 -0.0013134846 -0.0021887802 -0.0017787704 -16.609317 0 129200 -16.609317 -16.609317 4.23541e-05 0.0005616865 -0.00021421725 -0.00022040695 -16.609317 0 129300 -16.609317 -16.609317 -2.6218677e-08 -5.71176e-07 1.334209e-06 -8.4168908e-07 -16.609317 0 129400 -16.609317 -16.609317 -5.8741399e-08 -1.3186706e-07 1.3718053e-07 -1.8153767e-07 -16.609317 0 129500 -16.609317 -16.609317 -1.1594811e-09 1.889047e-09 -9.8747841e-09 4.5072938e-09 -16.609317 0 129523 -16.609317 -16.609317 -2.710315e-10 2.9466621e-09 -1.3351034e-09 -2.4246532e-09 -16.609317 0 Loop time of 2.38261 on 1 procs for 872 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 = -16.6092386623 -16.6093172149 -16.6093172149 Force two-norm initial, final = 0.0478837 3.35801e-12 Force max component initial, final = 0.0452825 1.74275e-12 Final line search alpha, max atom move = 1 1.74275e-12 Iterations, force evaluations = 872 1743 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0033 | 2.0033 | 2.0033 | 0.0 | 84.08 Neigh | 0.010297 | 0.010297 | 0.010297 | 0.0 | 0.43 Comm | 0.13748 | 0.13748 | 0.13748 | 0.0 | 5.77 Output | 0.0028291 | 0.0028291 | 0.0028291 | 0.0 | 0.12 Modify | 0.0016303 | 0.0016303 | 0.0016303 | 0.0 | 0.07 Other | | 0.2271 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129523 -16.608019 -16.608019 12.014225 -2.9080171 -0.15533623 39.106028 -16.608019 0 129600 -16.608041 -16.608041 0.3214324 0.055857697 0.61562514 0.29281438 -16.608041 0 129700 -16.608041 -16.608041 0.02600553 0.062308753 -0.0020177442 0.017725582 -16.608041 0 129800 -16.608041 -16.608041 0.0035860147 -0.0011712863 0.0092473207 0.0026820098 -16.608041 0 129900 -16.608041 -16.608041 0.00085980094 0.0013423299 0.000388282 0.00084879093 -16.608041 0 130000 -16.608041 -16.608041 4.8506723e-07 -1.1484129e-05 1.2295805e-05 6.4352607e-07 -16.608041 0 130100 -16.608041 -16.608041 4.6382285e-07 1.127264e-06 -2.9944751e-07 5.6365205e-07 -16.608041 0 130200 -16.608041 -16.608041 1.1429558e-08 -1.8956878e-08 5.4377705e-08 -1.1321531e-09 -16.608041 0 130277 -16.608041 -16.608041 -4.36381e-09 2.0534467e-08 2.1515927e-08 -5.5141824e-08 -16.608041 0 Loop time of 2.57261 on 1 procs for 754 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 = -16.6080193522 -16.6080406308 -16.6080406308 Force two-norm initial, final = 0.0244252 4.25631e-11 Force max component initial, final = 0.0231282 3.26123e-11 Final line search alpha, max atom move = 1 3.26123e-11 Iterations, force evaluations = 754 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2517 | 2.2517 | 2.2517 | 0.0 | 87.53 Neigh | 0.0040641 | 0.0040641 | 0.0040641 | 0.0 | 0.16 Comm | 0.10925 | 0.10925 | 0.10925 | 0.0 | 4.25 Output | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.02 Modify | 0.0014777 | 0.0014777 | 0.0014777 | 0.0 | 0.06 Other | | 0.2057 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130277 -16.60792 -16.60792 1.8610388 0.96146595 0.3957879 4.2258627 -16.60792 0 130300 -16.60792 -16.60792 0.0059391024 0.11636008 -0.22440577 0.125863 -16.60792 0 130400 -16.60792 -16.60792 0.0013065282 0.0046222065 -0.0001880937 -0.00051452831 -16.60792 0 130500 -16.60792 -16.60792 6.1279779e-05 0.00021806119 2.8421275e-06 -3.7063975e-05 -16.60792 0 130600 -16.60792 -16.60792 3.8100479e-08 8.360445e-08 -5.0031792e-08 8.0728778e-08 -16.60792 0 130668 -16.60792 -16.60792 -1.947224e-09 -1.3262012e-09 -1.6487283e-09 -2.8667427e-09 -16.60792 0 Loop time of 0.856889 on 1 procs for 391 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6079198488 -16.6079200812 -16.6079200812 Force two-norm initial, final = 0.002687 2.45574e-12 Force max component initial, final = 0.00249947 1.6956e-12 Final line search alpha, max atom move = 1 1.6956e-12 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7183 | 0.7183 | 0.7183 | 0.0 | 83.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040667 | 0.040667 | 0.040667 | 0.0 | 4.75 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.07 Other | | 0.0972 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 130668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130668 -16.608936 -16.608936 -9.1243805 2.5023355 0.24733874 -30.122816 -16.608936 0 130700 -16.608948 -16.608948 -1.2519458 1.776251 -3.5968748 -1.9352135 -16.608948 0 130800 -16.608949 -16.608949 -0.15780763 -0.37844669 0.25441147 -0.34938766 -16.608949 0 130900 -16.608949 -16.608949 -0.020503611 0.12506315 -0.10284341 -0.083730575 -16.608949 0 131000 -16.608949 -16.608949 -0.0024804331 -0.031551267 0.048614283 -0.024504315 -16.608949 0 131100 -16.608949 -16.608949 -0.011612528 -0.012340037 -0.0052390092 -0.017258537 -16.608949 0 131200 -16.608949 -16.608949 0.004516321 0.0014049891 0.0046336643 0.0075103097 -16.608949 0 131300 -16.608949 -16.608949 -0.00039098229 -0.0003698778 -9.2929335e-05 -0.00071013972 -16.608949 0 131381 -16.608949 -16.608949 1.3650699e-08 -5.8050597e-06 3.762452e-06 2.0835598e-06 -16.608949 0 Loop time of 1.98178 on 1 procs for 713 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 = -16.6089357238 -16.6089490206 -16.6089490206 Force two-norm initial, final = 0.018846 5.98687e-08 Force max component initial, final = 0.0178169 1.13683e-08 Final line search alpha, max atom move = 0.5 5.68416e-09 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6517 | 1.6517 | 1.6517 | 0.0 | 83.35 Neigh | 0.02556 | 0.02556 | 0.02556 | 0.0 | 1.29 Comm | 0.091603 | 0.091603 | 0.091603 | 0.0 | 4.62 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.02 Modify | 0.017363 | 0.017363 | 0.017363 | 0.0 | 0.88 Other | | 0.1952 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 131381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131381 -16.611076 -16.611076 -19.895689 6.3114989 -0.8050775 -65.193489 -16.611076 0 131400 -16.611128 -16.611128 -0.031985151 1.341746 5.9304411 -7.3681426 -16.611128 0 131500 -16.611136 -16.611136 -1.2932497 -4.1004179 -1.371234 1.5919027 -16.611136 0 131600 -16.611136 -16.611136 -0.32090059 -0.45616333 -0.60762441 0.10108598 -16.611136 0 131700 -16.611136 -16.611136 -0.22769088 -0.26402064 -0.33586133 -0.08319067 -16.611136 0 131800 -16.611137 -16.611137 0.007563029 -0.010351889 0.028688669 0.0043523071 -16.611137 0 131900 -16.611137 -16.611137 -0.0031510787 -0.0049971377 0.0025923626 -0.0070484609 -16.611137 0 132000 -16.611137 -16.611137 -0.0011711286 -0.00038813441 -0.0018971475 -0.0012281039 -16.611137 0 132087 -16.611137 -16.611137 -4.078982e-07 1.82663e-06 4.8591272e-07 -3.5362373e-06 -16.611137 0 Loop time of 1.28298 on 1 procs for 706 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6110755605 -16.611136502 -16.611136502 Force two-norm initial, final = 0.0407231 6.34604e-08 Force max component initial, final = 0.038558 1.32482e-08 Final line search alpha, max atom move = 0.5 6.62412e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0829 | 1.0829 | 1.0829 | 0.0 | 84.40 Neigh | 0.0073178 | 0.0073178 | 0.0073178 | 0.0 | 0.57 Comm | 0.051328 | 0.051328 | 0.051328 | 0.0 | 4.00 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.02 Modify | 0.001193 | 0.001193 | 0.001193 | 0.0 | 0.09 Other | | 0.1399 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 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 : 132087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132087 -16.614373 -16.614373 -30.809825 7.6197857 -1.2361485 -98.813112 -16.614373 0 132100 -16.614489 -16.614489 -1.1604091 -3.6980794 -10.045042 10.261894 -16.614489 0 132200 -16.614515 -16.614515 -1.5250059 -1.8168068 -2.560021 -0.19818993 -16.614515 0 132300 -16.614516 -16.614516 0.16041078 0.24980913 0.38431605 -0.15289284 -16.614516 0 132400 -16.614516 -16.614516 -0.013976216 -0.17951771 0.37147352 -0.23388446 -16.614516 0 132500 -16.614516 -16.614516 0.00031057977 -0.0061513954 -0.0012778612 0.0083609959 -16.614516 0 132547 -16.614516 -16.614516 6.3142101e-06 4.1542786e-06 6.7266152e-06 8.0617365e-06 -16.614516 0 Loop time of 1.55097 on 1 procs for 460 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 = -16.6143725833 -16.6145156906 -16.6145156906 Force two-norm initial, final = 0.0616414 2.55792e-08 Force max component initial, final = 0.0584343 6.60923e-09 Final line search alpha, max atom move = 0.5 3.30461e-09 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.305 | 1.305 | 1.305 | 0.0 | 84.14 Neigh | 0.033457 | 0.033457 | 0.033457 | 0.0 | 2.16 Comm | 0.0698 | 0.0698 | 0.0698 | 0.0 | 4.50 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.01 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.06 Other | | 0.1417 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132547 -16.618884 -16.618884 -39.921865 11.527847 -0.78804074 -130.5054 -16.618884 0 132600 -16.619132 -16.619132 -1.3453046 3.6913261 -9.5865513 1.8593114 -16.619132 0 132700 -16.619141 -16.619141 -0.55780476 -0.14684402 -1.1293573 -0.39721293 -16.619141 0 132800 -16.619142 -16.619142 -0.18665248 -0.341771 -0.096417122 -0.12176932 -16.619142 0 132900 -16.619142 -16.619142 0.0018042647 0.066855488 -0.051383575 -0.010059119 -16.619142 0 133000 -16.619142 -16.619142 -0.0010435676 -1.4420638e-05 -0.0013752028 -0.0017410794 -16.619142 0 133036 -16.619142 -16.619142 0.0014366296 0.0024323583 0.00082704578 0.0010504847 -16.619142 0 Loop time of 1.11322 on 1 procs for 489 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6188841568 -16.6191417153 -16.6191417153 Force two-norm initial, final = 0.0815651 1.6874e-06 Force max component initial, final = 0.0771599 1.43768e-06 Final line search alpha, max atom move = 1 1.43768e-06 Iterations, force evaluations = 489 977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93842 | 0.93842 | 0.93842 | 0.0 | 84.30 Neigh | 0.018909 | 0.018909 | 0.018909 | 0.0 | 1.70 Comm | 0.06249 | 0.06249 | 0.06249 | 0.0 | 5.61 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.02 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.07 Other | | 0.09241 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62875 ave 62875 max 62875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62875 Ave neighs/atom = 542.026 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 : 133036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133036 -16.624666 -16.624666 -51.344426 11.649376 -1.9195501 -163.7631 -16.624666 0 133100 -16.625068 -16.625068 1.6812211 1.7974306 -2.1620956 5.4083284 -16.625068 0 133200 -16.625077 -16.625077 0.14595197 0.021596891 0.21860757 0.19765144 -16.625077 0 133300 -16.625077 -16.625077 0.0013418065 0.0025550694 0.0075298974 -0.0060595474 -16.625077 0 133400 -16.625077 -16.625077 2.404035e-05 0.00023346431 7.3124362e-05 -0.00023446762 -16.625077 0 133500 -16.625077 -16.625077 5.589526e-06 -4.1267834e-06 -2.3118467e-06 2.3207208e-05 -16.625077 0 133580 -16.625077 -16.625077 1.4935696e-05 1.5706676e-06 1.2702205e-05 3.0534215e-05 -16.625077 0 Loop time of 1.47737 on 1 procs for 544 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 = -16.6246660173 -16.6250773933 -16.6250773933 Force two-norm initial, final = 0.102214 1.97024e-08 Force max component initial, final = 0.0967969 1.80481e-08 Final line search alpha, max atom move = 1 1.80481e-08 Iterations, force evaluations = 544 1087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1492 | 1.1492 | 1.1492 | 0.0 | 77.79 Neigh | 0.046845 | 0.046845 | 0.046845 | 0.0 | 3.17 Comm | 0.1328 | 0.1328 | 0.1328 | 0.0 | 8.99 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.0010338 | 0.0010338 | 0.0010338 | 0.0 | 0.07 Other | | 0.1473 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62908 ave 62908 max 62908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62908 Ave neighs/atom = 542.31 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 : 133580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133580 -16.631784 -16.631784 -62.095975 11.766914 -1.8540908 -196.20075 -16.631784 0 133600 -16.632319 -16.632319 8.6173724 15.619581 32.709817 -22.477281 -16.632319 0 133700 -16.632385 -16.632385 0.034704191 0.064580777 -0.14225855 0.18179035 -16.632385 0 133800 -16.632385 -16.632385 0.0083458945 -0.074455179 -0.0013591655 0.10085203 -16.632385 0 133900 -16.632385 -16.632385 -0.00020396746 -0.00035210351 -0.00036543558 0.00010563671 -16.632385 0 133921 -16.632385 -16.632385 0.00011168725 -0.0010994617 0.00031190948 0.001122614 -16.632385 0 Loop time of 0.919767 on 1 procs for 341 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 = -16.6317837192 -16.6323849184 -16.6323849184 Force two-norm initial, final = 0.122397 1.03845e-06 Force max component initial, final = 0.11593 6.63325e-07 Final line search alpha, max atom move = 1 6.63325e-07 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72755 | 0.72755 | 0.72755 | 0.0 | 79.10 Neigh | 0.039278 | 0.039278 | 0.039278 | 0.0 | 4.27 Comm | 0.028349 | 0.028349 | 0.028349 | 0.0 | 3.08 Output | 0.0010409 | 0.0010409 | 0.0010409 | 0.0 | 0.11 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.07 Other | | 0.1229 | | | 13.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62908 ave 62908 max 62908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62908 Ave neighs/atom = 542.31 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 : 133921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133921 -16.640301 -16.640301 -72.55074 10.817103 -1.6528245 -226.8165 -16.640301 0 134000 -16.641105 -16.641105 -0.14998439 7.0707648 -4.0193272 -3.5013907 -16.641105 0 134100 -16.641122 -16.641122 -0.29313674 -0.39779589 -0.15523175 -0.32638258 -16.641122 0 134200 -16.641122 -16.641122 0.012286237 0.0039033848 0.031845066 0.00111026 -16.641122 0 134225 -16.641122 -16.641122 0.00035587098 -0.00037970594 -0.00022945001 0.0016767689 -16.641122 0 Loop time of 0.778498 on 1 procs for 304 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 = -16.6403007975 -16.6411224957 -16.6411224957 Force two-norm initial, final = 0.141497 1.75428e-06 Force max component initial, final = 0.133965 9.90359e-07 Final line search alpha, max atom move = 1 9.90359e-07 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6374 | 0.6374 | 0.6374 | 0.0 | 81.88 Neigh | 0.031733 | 0.031733 | 0.031733 | 0.0 | 4.08 Comm | 0.037693 | 0.037693 | 0.037693 | 0.0 | 4.84 Output | 0.0020318 | 0.0020318 | 0.0020318 | 0.0 | 0.26 Modify | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.05 Other | | 0.06927 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62892 ave 62892 max 62892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62892 Ave neighs/atom = 542.172 Neighbor list builds = 29 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 : 134225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134225 -16.650244 -16.650244 -82.387948 8.425709 -0.54150983 -255.04804 -16.650244 0 134300 -16.651301 -16.651301 0.70108451 -11.396593 -6.890675 20.390521 -16.651301 0 134400 -16.651312 -16.651312 -0.27642496 -0.18698565 -0.35321977 -0.28906946 -16.651312 0 134500 -16.651312 -16.651312 0.04608928 0.18455269 -0.027325476 -0.018959371 -16.651312 0 134600 -16.651312 -16.651312 -0.0083024399 0.0018753513 0.00077138821 -0.027554059 -16.651312 0 134700 -16.651312 -16.651312 -0.00013851726 -0.0001789542 -0.0014576355 0.0012210379 -16.651312 0 134800 -16.651312 -16.651312 4.1566806e-06 -3.3764927e-06 6.8743882e-06 8.9721463e-06 -16.651312 0 134900 -16.651312 -16.651312 6.7331196e-06 7.7397587e-06 4.8387284e-06 7.6208717e-06 -16.651312 0 134931 -16.651312 -16.651312 4.9228873e-09 1.1188819e-09 7.9364322e-09 5.7133478e-09 -16.651312 0 Loop time of 1.99788 on 1 procs for 706 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 = -16.6502436347 -16.6513117764 -16.6513117764 Force two-norm initial, final = 0.159142 1.52382e-10 Force max component initial, final = 0.150568 3.52283e-11 Final line search alpha, max atom move = 0.5 1.76142e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6264 | 1.6264 | 1.6264 | 0.0 | 81.41 Neigh | 0.044574 | 0.044574 | 0.044574 | 0.0 | 2.23 Comm | 0.11082 | 0.11082 | 0.11082 | 0.0 | 5.55 Output | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.02 Modify | 0.0013003 | 0.0013003 | 0.0013003 | 0.0 | 0.07 Other | | 0.2143 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62986 ave 62986 max 62986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62986 Ave neighs/atom = 542.983 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 : 134931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134931 -16.661585 -16.661585 -91.783251 3.5290926 0.44826808 -279.32711 -16.661585 0 135000 -16.662869 -16.662869 -5.8750244 4.6373064 9.1045789 -31.366959 -16.662869 0 135100 -16.662891 -16.662891 -0.59178339 -0.92234437 -0.50570024 -0.34730556 -16.662891 0 135200 -16.662891 -16.662891 -0.31108017 -0.12132081 -0.37724257 -0.43467713 -16.662891 0 135300 -16.662892 -16.662892 0.17316542 0.15979901 0.23347708 0.12622017 -16.662892 0 135400 -16.662892 -16.662892 -0.0012092432 -0.0051810619 -0.0092630491 0.010816381 -16.662892 0 135500 -16.662892 -16.662892 -4.0809897e-05 -3.6507825e-05 -3.0600088e-05 -5.5321779e-05 -16.662892 0 135600 -16.662892 -16.662892 -4.8991715e-08 -1.73532e-07 -7.615444e-08 1.0271129e-07 -16.662892 0 135627 -16.662892 -16.662892 9.6861506e-10 -3.9213848e-09 5.4450089e-09 1.382221e-09 -16.662892 0 Loop time of 1.255 on 1 procs for 696 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 = -16.6615847604 -16.6628916167 -16.6628916167 Force two-norm initial, final = 0.174374 5.24668e-12 Force max component initial, final = 0.164813 3.21109e-12 Final line search alpha, max atom move = 1 3.21109e-12 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99565 | 0.99565 | 0.99565 | 0.0 | 79.33 Neigh | 0.065639 | 0.065639 | 0.065639 | 0.0 | 5.23 Comm | 0.063994 | 0.063994 | 0.063994 | 0.0 | 5.10 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.02 Modify | 0.0010188 | 0.0010188 | 0.0010188 | 0.0 | 0.08 Other | | 0.1284 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 Neighbor list builds = 35 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 : 135627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135627 -16.674096 -16.674096 -99.478954 -3.8601212 2.2673774 -296.84412 -16.674096 0 135700 -16.675598 -16.675598 -4.9703139 -4.4169034 -7.9728282 -2.5212101 -16.675598 0 135800 -16.675606 -16.675606 0.33553681 0.9549807 0.720059 -0.66842925 -16.675606 0 135900 -16.675607 -16.675607 -0.4747641 -0.32747707 -0.57196096 -0.52485425 -16.675607 0 136000 -16.675607 -16.675607 -0.075833557 -0.17866271 -0.093505827 0.044667869 -16.675607 0 136100 -16.675607 -16.675607 0.00049258278 -0.0039679903 -0.029018036 0.034463775 -16.675607 0 136200 -16.675607 -16.675607 0.0082503514 -0.00083973794 0.0060359465 0.019554845 -16.675607 0 136300 -16.675607 -16.675607 0.0036534969 0.0050339001 0.0036054075 0.002321183 -16.675607 0 136400 -16.675607 -16.675607 2.3579814e-07 -4.5279529e-05 -2.0731055e-05 6.6717978e-05 -16.675607 0 136500 -16.675607 -16.675607 -3.5295801e-08 -6.2519877e-07 2.1082071e-06 -1.5888957e-06 -16.675607 0 136596 -16.675607 -16.675607 7.0407773e-10 -2.3099508e-09 2.2649243e-09 2.1572597e-09 -16.675607 0 Loop time of 1.7054 on 1 procs for 969 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 = -16.6740964696 -16.6756066678 -16.6756066678 Force two-norm initial, final = 0.185457 2.57017e-12 Force max component initial, final = 0.175047 1.36117e-12 Final line search alpha, max atom move = 1 1.36117e-12 Iterations, force evaluations = 969 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4097 | 1.4097 | 1.4097 | 0.0 | 82.66 Neigh | 0.021984 | 0.021984 | 0.021984 | 0.0 | 1.29 Comm | 0.062184 | 0.062184 | 0.062184 | 0.0 | 3.65 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.02 Modify | 0.0012555 | 0.0012555 | 0.0012555 | 0.0 | 0.07 Other | | 0.2099 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63098 ave 63098 max 63098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63098 Ave neighs/atom = 543.948 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 : 136596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136596 -16.687335 -16.687335 -101.80143 -14.338204 8.4018207 -299.46792 -16.687335 0 136600 -16.688297 -16.688297 116.67993 183.86051 166.40021 -0.22092796 -16.688297 0 136700 -16.688911 -16.688911 -0.55599395 0.16011133 -2.3231158 0.49502257 -16.688911 0 136800 -16.688912 -16.688912 -0.25393505 -0.27697454 -0.046998434 -0.43783218 -16.688912 0 136900 -16.688912 -16.688912 -0.1200209 -0.21010945 0.041379001 -0.19133225 -16.688912 0 137000 -16.688912 -16.688912 0.39054368 0.87260746 -0.20266802 0.50169159 -16.688912 0 137100 -16.688913 -16.688913 0.084116039 0.063848554 -0.017366831 0.2058664 -16.688913 0 137200 -16.688913 -16.688913 0.0016182851 0.0066024011 -0.009871947 0.0081244013 -16.688913 0 137300 -16.688913 -16.688913 0.0054078221 -0.090314556 -0.028699832 0.13523785 -16.688913 0 137400 -16.688913 -16.688913 -0.0027007138 0.00087962056 -0.002722509 -0.0062592529 -16.688913 0 137500 -16.688913 -16.688913 -0.00022774874 -0.00061209801 -0.0003064636 0.00023531537 -16.688913 0 137584 -16.688913 -16.688913 0.00026852588 0.00044376703 9.8285253e-05 0.00026352536 -16.688913 0 Loop time of 1.7554 on 1 procs for 988 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 = -16.6873354241 -16.6889125333 -16.6889125333 Force two-norm initial, final = 0.187672 3.15601e-07 Force max component initial, final = 0.176486 2.61339e-07 Final line search alpha, max atom move = 1 2.61339e-07 Iterations, force evaluations = 988 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4159 | 1.4159 | 1.4159 | 0.0 | 80.66 Neigh | 0.052653 | 0.052653 | 0.052653 | 0.0 | 3.00 Comm | 0.067343 | 0.067343 | 0.067343 | 0.0 | 3.84 Output | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.03 Modify | 0.0014455 | 0.0014455 | 0.0014455 | 0.0 | 0.08 Other | | 0.2176 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 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 : 137584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137584 -16.700392 -16.700392 -99.119452 -27.140219 15.041571 -285.25971 -16.700392 0 137600 -16.701611 -16.701611 -20.412676 -31.541478 -25.578701 -4.1178482 -16.701611 0 137700 -16.701831 -16.701831 4.231804 4.2200276 7.9455878 0.52979679 -16.701831 0 137800 -16.701834 -16.701834 1.0018819 -0.54466258 1.0376136 2.5126948 -16.701834 0 137900 -16.701835 -16.701835 -1.346381 -1.0212243 -1.1988726 -1.8190463 -16.701835 0 138000 -16.701836 -16.701836 -0.043918745 0.24540504 -0.21335675 -0.16380452 -16.701836 0 138100 -16.701836 -16.701836 0.00015012006 -6.2081885e-05 -1.7059016e-05 0.00052950107 -16.701836 0 138200 -16.701836 -16.701836 1.6974031e-05 -3.2017836e-05 6.5970627e-05 1.6969302e-05 -16.701836 0 138279 -16.701836 -16.701836 -1.9498273e-06 -1.99469e-06 -2.1774977e-06 -1.6772944e-06 -16.701836 0 Loop time of 1.3505 on 1 procs for 695 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 = -16.7003924923 -16.7018358414 -16.7018358414 Force two-norm initial, final = 0.179624 2.0069e-09 Force max component initial, final = 0.168012 1.28178e-09 Final line search alpha, max atom move = 1 1.28178e-09 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1115 | 1.1115 | 1.1115 | 0.0 | 82.30 Neigh | 0.025857 | 0.025857 | 0.025857 | 0.0 | 1.91 Comm | 0.055379 | 0.055379 | 0.055379 | 0.0 | 4.10 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.02 Modify | 0.0012646 | 0.0012646 | 0.0012646 | 0.0 | 0.09 Other | | 0.1562 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138279 -16.711918 -16.711918 -85.990512 -41.597383 25.968495 -242.34265 -16.711918 0 138300 -16.712859 -16.712859 -0.3845556 0.37661163 -0.53605367 -0.99422476 -16.712859 0 138400 -16.712963 -16.712963 -2.7946793 -3.4623892 -3.7744978 -1.1471507 -16.712963 0 138500 -16.712964 -16.712964 -0.01972171 0.020301321 -0.10317245 0.023705997 -16.712964 0 138600 -16.712964 -16.712964 0.00015134399 -0.0039027929 0.00044774725 0.0039090777 -16.712964 0 138700 -16.712964 -16.712964 0.00029743784 0.0035105633 0.00026118689 -0.0028794367 -16.712964 0 138800 -16.712964 -16.712964 0.00044252994 0.00052476059 -1.6421559e-05 0.00081925078 -16.712964 0 138900 -16.712964 -16.712964 -0.00069166496 -0.0009664717 -0.00056222728 -0.00054629589 -16.712964 0 139000 -16.712964 -16.712964 -9.7169459e-06 -2.1763989e-05 7.7877452e-07 -8.1656235e-06 -16.712964 0 139100 -16.712964 -16.712964 -7.9239207e-08 5.227681e-07 -2.8091218e-07 -4.7957354e-07 -16.712964 0 139198 -16.712964 -16.712964 -4.2750238e-09 -2.5544999e-09 -3.1417628e-09 -7.1288087e-09 -16.712964 0 Loop time of 1.45203 on 1 procs for 919 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 = -16.7119177723 -16.7129640565 -16.7129640565 Force two-norm initial, final = 0.15477 4.85882e-12 Force max component initial, final = 0.142655 4.19683e-12 Final line search alpha, max atom move = 1 4.19683e-12 Iterations, force evaluations = 919 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2149 | 1.2149 | 1.2149 | 0.0 | 83.67 Neigh | 0.020948 | 0.020948 | 0.020948 | 0.0 | 1.44 Comm | 0.057198 | 0.057198 | 0.057198 | 0.0 | 3.94 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.02 Modify | 0.0010614 | 0.0010614 | 0.0010614 | 0.0 | 0.07 Other | | 0.1575 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63210 ave 63210 max 63210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63210 Ave neighs/atom = 544.914 Neighbor list builds = 17 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 : 139198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139198 -16.720202 -16.720202 -61.968798 -55.866257 40.154945 -170.19508 -16.720202 0 139200 -16.720238 -16.720238 -35.259008 -40.460555 -68.776095 3.4596274 -16.720238 0 139300 -16.720708 -16.720708 2.278746 4.2781434 -1.9208985 4.4789932 -16.720708 0 139400 -16.720712 -16.720712 1.8499002 3.0320491 2.1950596 0.3225918 -16.720712 0 139500 -16.720713 -16.720713 -0.4561729 -0.49157632 -0.35703551 -0.51990687 -16.720713 0 139600 -16.720713 -16.720713 -0.0099564849 -0.011664544 0.0062215446 -0.024426456 -16.720713 0 139700 -16.720713 -16.720713 -1.082548e-05 -8.4165968e-06 6.1818272e-06 -3.0241672e-05 -16.720713 0 139800 -16.720713 -16.720713 -2.1723306e-06 -7.9866897e-06 8.1213561e-06 -6.6516581e-06 -16.720713 0 139900 -16.720713 -16.720713 2.2510945e-07 3.6731308e-07 7.4774142e-08 2.3324111e-07 -16.720713 0 139910 -16.720713 -16.720713 -2.1418806e-08 -2.7967469e-08 -2.4449047e-08 -1.1839903e-08 -16.720713 0 Loop time of 1.65282 on 1 procs for 712 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7202021446 -16.7207133774 -16.7207133774 Force two-norm initial, final = 0.114276 5.92347e-11 Force max component initial, final = 0.10014 1.64517e-11 Final line search alpha, max atom move = 0.5 8.22583e-12 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3633 | 1.3633 | 1.3633 | 0.0 | 82.49 Neigh | 0.049606 | 0.049606 | 0.049606 | 0.0 | 3.00 Comm | 0.082244 | 0.082244 | 0.082244 | 0.0 | 4.98 Output | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.02 Modify | 0.001123 | 0.001123 | 0.001123 | 0.0 | 0.07 Other | | 0.1562 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139910 -16.723962 -16.723962 -28.341249 -66.354237 55.913419 -74.582929 -16.723962 0 140000 -16.724062 -16.724062 -0.41559043 0.18051385 0.18340164 -1.6106868 -16.724062 0 140100 -16.724062 -16.724062 -0.35752713 -0.49911355 -0.34112574 -0.23234209 -16.724062 0 140200 -16.724062 -16.724062 -0.17490848 -0.11894616 -0.17247636 -0.23330291 -16.724062 0 140300 -16.724062 -16.724062 0.025862741 0.0037483128 0.025831643 0.048008266 -16.724062 0 140400 -16.724062 -16.724062 0.028585586 0.04099303 0.010607963 0.034155767 -16.724062 0 140500 -16.724062 -16.724062 0.016339165 0.0090541175 0.024354788 0.015608589 -16.724062 0 140600 -16.724062 -16.724062 0.0003979094 0.00057775073 0.00034642712 0.00026955036 -16.724062 0 140629 -16.724062 -16.724062 6.6972541e-08 -4.0252133e-07 -1.0781376e-07 7.1125271e-07 -16.724062 0 Loop time of 1.23481 on 1 procs for 719 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7239622839 -16.7240620185 -16.7240620185 Force two-norm initial, final = 0.0692718 9.32309e-09 Force max component initial, final = 0.0438698 1.55989e-09 Final line search alpha, max atom move = 0.5 7.79946e-10 Iterations, force evaluations = 719 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0386 | 1.0386 | 1.0386 | 0.0 | 84.11 Neigh | 0.0039608 | 0.0039608 | 0.0039608 | 0.0 | 0.32 Comm | 0.047927 | 0.047927 | 0.047927 | 0.0 | 3.88 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.02 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.08 Other | | 0.1432 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140629 -16.723069 -16.723069 8.0071888 -67.670754 67.297401 24.394919 -16.723069 0 140700 -16.723087 -16.723087 0.77459654 1.4720757 0.25887647 0.59283742 -16.723087 0 140800 -16.723087 -16.723087 0.14277684 0.2549314 0.079897159 0.093501976 -16.723087 0 140900 -16.723087 -16.723087 0.090782068 0.09542642 0.14031197 0.036607816 -16.723087 0 141000 -16.723087 -16.723087 -0.036186334 0.0043708452 -0.05280331 -0.060126538 -16.723087 0 141100 -16.723087 -16.723087 -0.00029789634 -0.00014806312 -0.00042706596 -0.00031855994 -16.723087 0 141200 -16.723087 -16.723087 -9.1492674e-06 -1.1388509e-05 -5.3879076e-06 -1.0671386e-05 -16.723087 0 141300 -16.723087 -16.723087 -2.8946854e-07 -3.2350263e-07 -2.529383e-07 -2.9196467e-07 -16.723087 0 141346 -16.723087 -16.723087 1.2682675e-09 2.7191925e-09 2.885949e-09 -1.8003389e-09 -16.723087 0 Loop time of 1.43206 on 1 procs for 717 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7230686466 -16.7230873479 -16.7230873479 Force two-norm initial, final = 0.0581841 1.43843e-11 Force max component initial, final = 0.0397989 3.26266e-12 Final line search alpha, max atom move = 0.5 1.63133e-12 Iterations, force evaluations = 717 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1723 | 1.1723 | 1.1723 | 0.0 | 81.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069039 | 0.069039 | 0.069039 | 0.0 | 4.82 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.02 Modify | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 0.07 Other | | 0.1895 | | | 13.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63226 ave 63226 max 63226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63226 Ave neighs/atom = 545.052 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 : 141346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141346 -16.717866 -16.717866 45.197575 9.5403341 4.8400118 121.21238 -16.717866 0 141400 -16.718085 -16.718085 0.74605589 0.90578026 0.8239998 0.5083876 -16.718085 0 141500 -16.71809 -16.71809 -0.072471341 -0.1511413 0.41060786 -0.47688058 -16.71809 0 141600 -16.71809 -16.71809 0.02855819 0.014593267 0.066669582 0.0044117192 -16.71809 0 141700 -16.71809 -16.71809 -0.011737256 -0.010711446 -0.011832985 -0.012667337 -16.71809 0 141800 -16.71809 -16.71809 0.0016484093 0.0076027803 0.0061554536 -0.0088130059 -16.71809 0 141900 -16.71809 -16.71809 0.0019198504 0.0014050869 0.001159369 0.0031950953 -16.71809 0 141905 -16.71809 -16.71809 -0.00052415107 -0.00078435757 -0.00088041571 9.2320067e-05 -16.71809 0 Loop time of 1.19465 on 1 procs for 559 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 = -16.7178656775 -16.7180898701 -16.7180898701 Force two-norm initial, final = 0.0763706 7.46457e-07 Force max component initial, final = 0.0712906 5.17933e-07 Final line search alpha, max atom move = 1 5.17933e-07 Iterations, force evaluations = 559 1117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98028 | 0.98028 | 0.98028 | 0.0 | 82.06 Neigh | 0.04565 | 0.04565 | 0.04565 | 0.0 | 3.82 Comm | 0.062486 | 0.062486 | 0.062486 | 0.0 | 5.23 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.02 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.07 Other | | 0.1051 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 141905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141905 -16.712781 -16.712781 43.256513 -58.298642 64.331686 123.7365 -16.712781 0 142000 -16.713024 -16.713024 0.22798188 3.2350091 -0.89065881 -1.6604046 -16.713024 0 142100 -16.713024 -16.713024 0.0018255178 -0.004321628 0.0056471983 0.0041509831 -16.713024 0 142200 -16.713024 -16.713024 0.00026294448 0.00023316674 -9.506915e-05 0.00065073585 -16.713024 0 142260 -16.713024 -16.713024 -7.9126621e-08 -2.8054262e-06 -6.2754046e-06 8.8434509e-06 -16.713024 0 Loop time of 0.540812 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7127805888 -16.7130244722 -16.7130244722 Force two-norm initial, final = 0.0931002 4.37494e-08 Force max component initial, final = 0.0727895 9.18062e-09 Final line search alpha, max atom move = 0.5 4.59031e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45434 | 0.45434 | 0.45434 | 0.0 | 84.01 Neigh | 0.0059919 | 0.0059919 | 0.0059919 | 0.0 | 1.11 Comm | 0.021111 | 0.021111 | 0.021111 | 0.0 | 3.90 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.07 Other | | 0.05889 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142260 -16.706226 -16.706226 58.138661 -50.017003 62.064486 162.3685 -16.706226 0 142300 -16.706598 -16.706598 2.3376347 3.176956 3.488036 0.3479122 -16.706598 0 142400 -16.706616 -16.706616 -0.41887426 -0.32812738 -0.61222466 -0.31627075 -16.706616 0 142500 -16.706616 -16.706616 -0.34843076 -0.34027377 -0.41210535 -0.29291317 -16.706616 0 142600 -16.706616 -16.706616 -0.011097289 0.074038731 -0.025789929 -0.08154067 -16.706616 0 142700 -16.706616 -16.706616 4.6062486e-05 0.00032970052 -0.00031410007 0.00012258701 -16.706616 0 142724 -16.706616 -16.706616 2.3034761e-05 3.0206944e-05 -4.522274e-05 8.412008e-05 -16.706616 0 Loop time of 1.1164 on 1 procs for 464 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 = -16.706225557 -16.7066160921 -16.7066160921 Force two-norm initial, final = 0.112132 6.35644e-08 Force max component initial, final = 0.095534 4.94914e-08 Final line search alpha, max atom move = 1 4.94914e-08 Iterations, force evaluations = 464 927 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92529 | 0.92529 | 0.92529 | 0.0 | 82.88 Neigh | 0.016088 | 0.016088 | 0.016088 | 0.0 | 1.44 Comm | 0.059099 | 0.059099 | 0.059099 | 0.0 | 5.29 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.03 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.06 Other | | 0.1149 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142724 -16.699621 -16.699621 59.541779 -43.079778 55.079535 166.62558 -16.699621 0 142800 -16.700027 -16.700027 -7.7090412 -16.639659 2.52203 -9.0094943 -16.700027 0 142900 -16.700032 -16.700032 0.15509581 0.28050302 0.030814088 0.15397033 -16.700032 0 143000 -16.700032 -16.700032 0.053211611 -0.0086681724 0.12222566 0.046077348 -16.700032 0 143066 -16.700032 -16.700032 0.0018805792 0.002795592 0.00095646748 0.0018896781 -16.700032 0 Loop time of 0.801704 on 1 procs for 342 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 = -16.6996211114 -16.7000322531 -16.7000322531 Force two-norm initial, final = 0.112408 2.74961e-06 Force max component initial, final = 0.0980649 1.64598e-06 Final line search alpha, max atom move = 1 1.64598e-06 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63433 | 0.63433 | 0.63433 | 0.0 | 79.12 Neigh | 0.056999 | 0.056999 | 0.056999 | 0.0 | 7.11 Comm | 0.030243 | 0.030243 | 0.030243 | 0.0 | 3.77 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.07 Other | | 0.07941 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 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 : 143066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143066 -16.693695 -16.693695 54.324423 -35.304844 45.580361 152.69775 -16.693695 0 143100 -16.694017 -16.694017 -2.096484 -1.9009453 -1.8982276 -2.4902791 -16.694017 0 143200 -16.694034 -16.694034 -1.2014728 -1.0304881 -3.5396082 0.96567801 -16.694034 0 143300 -16.694035 -16.694035 0.073424263 0.058826647 -0.0068034579 0.1682496 -16.694035 0 143400 -16.694035 -16.694035 0.0033505574 0.0024950737 0.0012261223 0.0063304761 -16.694035 0 143429 -16.694035 -16.694035 1.2178923e-06 1.5675916e-06 1.7625724e-07 1.9098279e-06 -16.694035 0 Loop time of 0.90155 on 1 procs for 363 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6936946618 -16.694034805 -16.694034805 Force two-norm initial, final = 0.10163 1.22121e-07 Force max component initial, final = 0.0898928 3.48817e-08 Final line search alpha, max atom move = 0.5 1.74409e-08 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69703 | 0.69703 | 0.69703 | 0.0 | 77.31 Neigh | 0.057358 | 0.057358 | 0.057358 | 0.0 | 6.36 Comm | 0.032549 | 0.032549 | 0.032549 | 0.0 | 3.61 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.07 Other | | 0.1138 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 143429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143429 -16.68883 -16.68883 45.71398 -26.50642 35.961301 127.68706 -16.68883 0 143500 -16.689063 -16.689063 -1.5918899 -3.8972172 -1.5589713 0.68051893 -16.689063 0 143600 -16.689065 -16.689065 0.034313062 -0.026305941 0.064824837 0.064420289 -16.689065 0 143700 -16.689065 -16.689065 0.00059389053 0.050090179 0.077481444 -0.12578995 -16.689065 0 143800 -16.689065 -16.689065 -0.0040691865 -0.0022896811 -0.0012503671 -0.0086675113 -16.689065 0 143900 -16.689065 -16.689065 5.718085e-05 4.1054292e-05 5.4569995e-05 7.5918263e-05 -16.689065 0 144000 -16.689065 -16.689065 -1.91857e-07 -1.8505104e-07 -1.4772944e-07 -2.427905e-07 -16.689065 0 144088 -16.689065 -16.689065 -1.5266715e-09 -1.0237508e-09 -1.6141509e-09 -1.9421129e-09 -16.689065 0 Loop time of 1.39031 on 1 procs for 659 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 = -16.6888296169 -16.6890651017 -16.6890651017 Force two-norm initial, final = 0.0842059 1.68305e-12 Force max component initial, final = 0.0751882 1.14358e-12 Final line search alpha, max atom move = 1 1.14358e-12 Iterations, force evaluations = 659 1317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1137 | 1.1137 | 1.1137 | 0.0 | 80.10 Neigh | 0.02948 | 0.02948 | 0.02948 | 0.0 | 2.12 Comm | 0.06993 | 0.06993 | 0.06993 | 0.0 | 5.03 Output | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.02 Modify | 0.0012195 | 0.0012195 | 0.0012195 | 0.0 | 0.09 Other | | 0.1757 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144088 -16.685244 -16.685244 34.062376 -18.316048 25.850145 94.65303 -16.685244 0 144100 -16.68535 -16.68535 -1.5481331 -0.023335091 -8.3790454 3.7579811 -16.68535 0 144200 -16.685375 -16.685375 0.82442373 1.4062125 0.72205955 0.34499916 -16.685375 0 144300 -16.685375 -16.685375 0.016348808 0.089042081 -0.043784079 0.0037884212 -16.685375 0 144400 -16.685375 -16.685375 -0.0056996071 -0.0043789997 -0.016945218 0.0042253962 -16.685375 0 144455 -16.685375 -16.685375 -9.9079689e-06 -0.00010351436 8.4985966e-05 -1.1195512e-05 -16.685375 0 Loop time of 0.783463 on 1 procs for 367 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 = -16.6852439968 -16.6853747924 -16.6853747924 Force two-norm initial, final = 0.0621526 4.42674e-07 Force max component initial, final = 0.0557485 6.88274e-08 Final line search alpha, max atom move = 0.5 3.44137e-08 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65206 | 0.65206 | 0.65206 | 0.0 | 83.23 Neigh | 0.0055881 | 0.0055881 | 0.0055881 | 0.0 | 0.71 Comm | 0.045304 | 0.045304 | 0.045304 | 0.0 | 5.78 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.08 Other | | 0.07975 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 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 : 144455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144455 -16.683023 -16.683023 19.791136 -12.118917 14.023841 57.468485 -16.683023 0 144500 -16.683071 -16.683071 0.8484231 0.82058475 -0.52869853 2.2533831 -16.683071 0 144600 -16.683074 -16.683074 0.12558923 0.020558057 -0.0018596946 0.35806934 -16.683074 0 144700 -16.683074 -16.683074 -0.055439636 -0.023456151 -0.00063382013 -0.14222894 -16.683074 0 144800 -16.683074 -16.683074 0.0095607045 0.00029703445 0.0097960977 0.018588981 -16.683074 0 144900 -16.683074 -16.683074 -0.0015440366 0.00028035164 -0.00079633658 -0.0041161249 -16.683074 0 144930 -16.683074 -16.683074 0.00046213004 -0.00057593334 -0.00080574017 0.0027680636 -16.683074 0 Loop time of 1.0194 on 1 procs for 475 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 = -16.6830231574 -16.6830735435 -16.6830735435 Force two-norm initial, final = 0.0376836 2.44142e-06 Force max component initial, final = 0.0338533 1.63058e-06 Final line search alpha, max atom move = 1 1.63058e-06 Iterations, force evaluations = 475 949 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84144 | 0.84144 | 0.84144 | 0.0 | 82.54 Neigh | 0.0021112 | 0.0021112 | 0.0021112 | 0.0 | 0.21 Comm | 0.040325 | 0.040325 | 0.040325 | 0.0 | 3.96 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.02 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.09 Other | | 0.1344 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 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 : 144930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144930 -16.682211 -16.682211 7.035903 -4.3380134 4.5718686 20.873854 -16.682211 0 145000 -16.682218 -16.682218 -0.04892047 -0.041620548 -0.059555676 -0.045585186 -16.682218 0 145100 -16.682218 -16.682218 0.045640651 0.067691279 0.06369526 0.0055354151 -16.682218 0 145200 -16.682218 -16.682218 0.00011227559 0.005600471 0.0026226254 -0.0078862696 -16.682218 0 145300 -16.682218 -16.682218 0.00071261215 0.0008349935 0.00043527833 0.00086756463 -16.682218 0 145371 -16.682218 -16.682218 -0.0016236563 -0.0022433929 -0.0020969662 -0.00053060976 -16.682218 0 Loop time of 0.828528 on 1 procs for 441 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6822112824 -16.6822182855 -16.6822182855 Force two-norm initial, final = 0.0136602 1.86894e-06 Force max component initial, final = 0.0122976 1.32172e-06 Final line search alpha, max atom move = 1 1.32172e-06 Iterations, force evaluations = 441 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68971 | 0.68971 | 0.68971 | 0.0 | 83.25 Neigh | 0.002671 | 0.002671 | 0.002671 | 0.0 | 0.32 Comm | 0.035644 | 0.035644 | 0.035644 | 0.0 | 4.30 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.09 Other | | 0.09956 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 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 : 145371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145371 -16.68281 -16.68281 -4.6443845 2.4509301 -2.1988805 -14.185203 -16.68281 0 145400 -16.682813 -16.682813 0.62833951 -0.0099526055 0.95483397 0.94013718 -16.682813 0 145500 -16.682813 -16.682813 0.025102262 0.043509745 0.0034339336 0.028363107 -16.682813 0 145600 -16.682813 -16.682813 0.012803825 0.013982387 -0.0045969041 0.029025992 -16.682813 0 145680 -16.682813 -16.682813 0.0046761418 0.0064291776 -0.0014621211 0.0090613687 -16.682813 0 Loop time of 0.576731 on 1 procs for 309 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 = -16.6828100316 -16.6828131101 -16.6828131101 Force two-norm initial, final = 0.00909469 7.38331e-06 Force max component initial, final = 0.00835734 5.33861e-06 Final line search alpha, max atom move = 1 5.33861e-06 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48157 | 0.48157 | 0.48157 | 0.0 | 83.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025162 | 0.025162 | 0.025162 | 0.0 | 4.36 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.10 Other | | 0.06932 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63074 ave 63074 max 63074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63074 Ave neighs/atom = 543.741 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 : 145680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145680 -16.684826 -16.684826 -17.773397 9.5153549 -12.978826 -49.85672 -16.684826 0 145700 -16.68486 -16.68486 0.90488899 3.7488396 9.7094821 -10.743655 -16.68486 0 145800 -16.684864 -16.684864 0.025040172 0.051730681 -0.16021118 0.18360102 -16.684864 0 145900 -16.684864 -16.684864 -0.012347338 -0.00090185908 0.14927147 -0.18541163 -16.684864 0 146000 -16.684864 -16.684864 0.0028817542 -0.002195469 -0.0086617602 0.019502492 -16.684864 0 146100 -16.684864 -16.684864 0.00024739406 0.00041706815 0.00027672602 4.8388004e-05 -16.684864 0 146200 -16.684864 -16.684864 1.1440197e-06 7.5692298e-07 1.6130307e-06 1.0621056e-06 -16.684864 0 146206 -16.684864 -16.684864 2.2208661e-07 3.3300854e-07 -6.278398e-07 9.6109108e-07 -16.684864 0 Loop time of 1.6807 on 1 procs for 526 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.684825939 -16.6848640821 -16.6848640821 Force two-norm initial, final = 0.0325975 1.00045e-09 Force max component initial, final = 0.0293728 5.66226e-10 Final line search alpha, max atom move = 1 5.66226e-10 Iterations, force evaluations = 526 1051 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3768 | 1.3768 | 1.3768 | 0.0 | 81.92 Neigh | 0.0062129 | 0.0062129 | 0.0062129 | 0.0 | 0.37 Comm | 0.097174 | 0.097174 | 0.097174 | 0.0 | 5.78 Output | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.02 Modify | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 0.06 Other | | 0.1991 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146206 -16.688217 -16.688217 -28.52646 18.159557 -21.615995 -82.122942 -16.688217 0 146300 -16.688324 -16.688324 0.2445826 0.63379514 -0.3497453 0.44969798 -16.688324 0 146400 -16.688324 -16.688324 0.025622357 0.062838132 0.018130451 -0.0041015099 -16.688324 0 146481 -16.688324 -16.688324 -0.001744387 -0.0043201792 -0.002087027 0.0011740451 -16.688324 0 Loop time of 0.944637 on 1 procs for 275 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 = -16.6882173397 -16.6883240655 -16.6883240655 Force two-norm initial, final = 0.0540548 6.03662e-06 Force max component initial, final = 0.0483778 2.54449e-06 Final line search alpha, max atom move = 1 2.54449e-06 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77553 | 0.77553 | 0.77553 | 0.0 | 82.10 Neigh | 0.0078757 | 0.0078757 | 0.0078757 | 0.0 | 0.83 Comm | 0.049823 | 0.049823 | 0.049823 | 0.0 | 5.27 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.05 Other | | 0.1109 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63026 ave 63026 max 63026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63026 Ave neighs/atom = 543.328 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146481 -16.692883 -16.692883 -39.586854 23.224654 -30.387492 -111.59773 -16.692883 0 146500 -16.693063 -16.693063 -0.78064623 -4.8931246 1.4147001 1.1364857 -16.693063 0 146600 -16.693083 -16.693083 -0.15084656 0.0077063757 -0.15501996 -0.3052261 -16.693083 0 146700 -16.693083 -16.693083 0.066915703 0.25324042 0.071540368 -0.12403368 -16.693083 0 146800 -16.693083 -16.693083 -0.13872642 -0.15638473 -0.15122074 -0.1085738 -16.693083 0 146900 -16.693083 -16.693083 0.0011042987 0.0022219394 0.0020599119 -0.00096895531 -16.693083 0 147000 -16.693083 -16.693083 1.1768256e-05 2.0936196e-05 7.1282404e-06 7.2403323e-06 -16.693083 0 147069 -16.693083 -16.693083 -1.2261718e-08 -1.7553882e-08 1.57217e-08 -3.4952971e-08 -16.693083 0 Loop time of 1.25407 on 1 procs for 588 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 = -16.6928825348 -16.6930832459 -16.6930832459 Force two-norm initial, final = 0.0734437 3.46428e-11 Force max component initial, final = 0.0657312 2.05879e-11 Final line search alpha, max atom move = 1 2.05879e-11 Iterations, force evaluations = 588 1173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0608 | 1.0608 | 1.0608 | 0.0 | 84.58 Neigh | 0.014287 | 0.014287 | 0.014287 | 0.0 | 1.14 Comm | 0.040323 | 0.040323 | 0.040323 | 0.0 | 3.22 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.07 Other | | 0.1377 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 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 : 147069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147069 -16.698635 -16.698635 -48.58274 29.433014 -39.357022 -135.82421 -16.698635 0 147100 -16.698913 -16.698913 -6.9895091 -4.8702402 -9.8236105 -6.2746765 -16.698913 0 147200 -16.698936 -16.698936 -0.04766478 0.056521608 -0.13865716 -0.060858783 -16.698936 0 147300 -16.698936 -16.698936 0.002454039 0.00092797431 -0.0031439061 0.0095780487 -16.698936 0 147400 -16.698936 -16.698936 -4.7816453e-07 1.549736e-07 1.1025869e-06 -2.6920541e-06 -16.698936 0 147425 -16.698936 -16.698936 -3.0564876e-08 2.6331142e-09 -2.957146e-08 -6.4756282e-08 -16.698936 0 Loop time of 0.592137 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6986348348 -16.6989357894 -16.6989357894 Force two-norm initial, final = 0.0898507 2.7661e-09 Force max component initial, final = 0.079984 4.59815e-10 Final line search alpha, max atom move = 0.5 2.29908e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49203 | 0.49203 | 0.49203 | 0.0 | 83.09 Neigh | 0.0084825 | 0.0084825 | 0.0084825 | 0.0 | 1.43 Comm | 0.024543 | 0.024543 | 0.024543 | 0.0 | 4.14 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.03 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.08 Other | | 0.06643 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63106 ave 63106 max 63106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63106 Ave neighs/atom = 544.017 Neighbor list builds = 7 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 : 147425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147425 -16.705117 -16.705117 -53.977926 36.196376 -47.201972 -150.92818 -16.705117 0 147500 -16.705486 -16.705486 4.370257 0.51797923 4.1258813 8.4669106 -16.705486 0 147600 -16.705488 -16.705488 0.76095762 1.4335725 0.03514729 0.81415305 -16.705488 0 147700 -16.70549 -16.70549 0.4387082 0.64754827 0.5493938 0.11918253 -16.70549 0 147800 -16.705491 -16.705491 -1.0748963 -1.3104857 -0.93495671 -0.97924652 -16.705491 0 147900 -16.705491 -16.705491 0.0083551064 0.014313196 0.0030702189 0.0076819044 -16.705491 0 147965 -16.705491 -16.705491 0.00053003321 -0.00051360917 0.00037358236 0.0017301264 -16.705491 0 Loop time of 1.33026 on 1 procs for 540 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 = -16.705116875 -16.7054913169 -16.7054913169 Force two-norm initial, final = 0.100776 1.13085e-06 Force max component initial, final = 0.0888559 1.01863e-06 Final line search alpha, max atom move = 1 1.01863e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0817 | 1.0817 | 1.0817 | 0.0 | 81.31 Neigh | 0.045058 | 0.045058 | 0.045058 | 0.0 | 3.39 Comm | 0.037934 | 0.037934 | 0.037934 | 0.0 | 2.85 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.02 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.05 Other | | 0.1646 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63066 ave 63066 max 63066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63066 Ave neighs/atom = 543.672 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 : 147965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147965 -16.711679 -16.711679 -52.305082 44.493551 -54.062148 -147.34665 -16.711679 0 148000 -16.712028 -16.712028 6.9542429 20.734189 6.4229035 -6.2943633 -16.712028 0 148100 -16.712052 -16.712052 -0.22462585 -0.34373571 0.71816489 -1.0483067 -16.712052 0 148200 -16.712053 -16.712053 -0.19668705 -0.28670565 -0.5620071 0.2586516 -16.712053 0 148300 -16.712053 -16.712053 -0.00088075785 0.00046429429 -0.0021824037 -0.00092416414 -16.712053 0 148320 -16.712053 -16.712053 -5.141946e-06 -6.7777585e-06 4.5053325e-06 -1.3153412e-05 -16.712053 0 Loop time of 0.802112 on 1 procs for 355 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 = -16.7116792611 -16.7120526264 -16.7120526264 Force two-norm initial, final = 0.10124 4.7553e-07 Force max component initial, final = 0.0867234 1.21523e-07 Final line search alpha, max atom move = 0.5 6.07615e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65222 | 0.65222 | 0.65222 | 0.0 | 81.31 Neigh | 0.015111 | 0.015111 | 0.015111 | 0.0 | 1.88 Comm | 0.033908 | 0.033908 | 0.033908 | 0.0 | 4.23 Output | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.04 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.09 Other | | 0.09976 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63058 ave 63058 max 63058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63058 Ave neighs/atom = 543.603 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 : 148320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148320 -16.717268 -16.717268 -43.726978 51.104993 -58.942763 -123.34317 -16.717268 0 148400 -16.717532 -16.717532 -0.35618329 0.15895257 0.31327452 -1.5407769 -16.717532 0 148500 -16.717532 -16.717532 0.058313935 0.157358 -0.015201649 0.032785452 -16.717532 0 148600 -16.717532 -16.717532 -0.034640444 -0.025924156 0.02526501 -0.10326218 -16.717532 0 148700 -16.717532 -16.717532 -0.0027053291 -0.0028790244 -0.00039560554 -0.0048413575 -16.717532 0 148800 -16.717532 -16.717532 -0.00029552606 -0.00031383248 -0.00014133016 -0.00043141553 -16.717532 0 148900 -16.717532 -16.717532 -2.6556627e-05 -2.7091765e-05 -2.0755772e-05 -3.1822344e-05 -16.717532 0 148953 -16.717532 -16.717532 -1.0830126e-06 -1.8240582e-06 -2.6570616e-06 1.2320821e-06 -16.717532 0 Loop time of 1.39804 on 1 procs for 633 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 = -16.7172676909 -16.7175324403 -16.7175324403 Force two-norm initial, final = 0.0900448 2.03851e-09 Force max component initial, final = 0.0725764 1.56334e-09 Final line search alpha, max atom move = 1 1.56334e-09 Iterations, force evaluations = 633 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1647 | 1.1647 | 1.1647 | 0.0 | 83.31 Neigh | 0.012339 | 0.012339 | 0.012339 | 0.0 | 0.88 Comm | 0.052229 | 0.052229 | 0.052229 | 0.0 | 3.74 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.02 Modify | 0.0011961 | 0.0011961 | 0.0011961 | 0.0 | 0.09 Other | | 0.1673 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 148953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148953 -16.720415 -16.720415 -22.37097 58.121702 -58.977653 -66.256958 -16.720415 0 149000 -16.720495 -16.720495 -1.835744 4.1087091 -2.844069 -6.7718722 -16.720495 0 149100 -16.7205 -16.7205 0.41006872 1.6052972 0.48596973 -0.8610608 -16.7205 0 149200 -16.7205 -16.7205 0.10536777 0.2864731 0.30094398 -0.27131376 -16.7205 0 149300 -16.7205 -16.7205 0.034770209 0.031546943 0.13879994 -0.066036256 -16.7205 0 149400 -16.7205 -16.7205 0.00010784193 0.00069269197 -0.00037383051 4.6643265e-06 -16.7205 0 149500 -16.7205 -16.7205 2.1222152e-06 1.6826706e-05 3.0647893e-06 -1.3524849e-05 -16.7205 0 149591 -16.7205 -16.7205 3.5393244e-07 -3.9376489e-07 1.8412191e-07 1.2714403e-06 -16.7205 0 Loop time of 1.55481 on 1 procs for 638 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 = -16.7204152244 -16.7205004652 -16.7205004652 Force two-norm initial, final = 0.0641926 9.71496e-10 Force max component initial, final = 0.0389778 7.47998e-10 Final line search alpha, max atom move = 1 7.47998e-10 Iterations, force evaluations = 638 1275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.307 | 1.307 | 1.307 | 0.0 | 84.06 Neigh | 0.0063303 | 0.0063303 | 0.0063303 | 0.0 | 0.41 Comm | 0.066604 | 0.066604 | 0.066604 | 0.0 | 4.28 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.02 Modify | 0.0011094 | 0.0011094 | 0.0011094 | 0.0 | 0.07 Other | | 0.1735 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 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 : 149591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149591 -16.719565 -16.719565 10.259342 61.135395 -54.495012 24.137645 -16.719565 0 149600 -16.719576 -16.719576 5.7436675 11.665583 -4.6076641 10.173083 -16.719576 0 149700 -16.719578 -16.719578 0.2265834 0.31303245 0.56147325 -0.19475552 -16.719578 0 149800 -16.719578 -16.719578 0.16913695 0.26666693 0.14920834 0.091535582 -16.719578 0 149900 -16.719578 -16.719578 0.0096302 0.0023870667 0.008887223 0.01761631 -16.719578 0 149981 -16.719578 -16.719578 0.0026278038 0.003023488 -0.00024416344 0.0051040868 -16.719578 0 Loop time of 0.621282 on 1 procs for 390 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 = -16.7195650519 -16.7195784358 -16.7195784358 Force two-norm initial, final = 0.0504172 3.8733e-06 Force max component initial, final = 0.0359609 3.0023e-06 Final line search alpha, max atom move = 1 3.0023e-06 Iterations, force evaluations = 390 779 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52316 | 0.52316 | 0.52316 | 0.0 | 84.21 Neigh | 0.0020671 | 0.0020671 | 0.0020671 | 0.0 | 0.33 Comm | 0.026584 | 0.026584 | 0.026584 | 0.0 | 4.28 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.03 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.09 Other | | 0.06872 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 149981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149981 -16.713881 -16.713881 47.9036 58.487995 -45.377518 130.60032 -16.713881 0 150000 -16.714119 -16.714119 -4.5610836 -13.254401 3.8511848 -4.2800349 -16.714119 0 150100 -16.714146 -16.714146 -0.00019799355 -0.10141455 0.085588554 0.015232011 -16.714146 0 150200 -16.714146 -16.714146 -0.046488605 -0.014055018 -0.076818231 -0.048592565 -16.714146 0 150300 -16.714146 -16.714146 0.0001129198 -1.4106917e-05 0.00021178004 0.00014108628 -16.714146 0 150356 -16.714146 -16.714146 6.132677e-05 2.2290641e-05 1.9979325e-05 0.00014171035 -16.714146 0 Loop time of 0.695771 on 1 procs for 375 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 = -16.7138807657 -16.714145892 -16.714145892 Force two-norm initial, final = 0.0929318 1.26733e-07 Force max component initial, final = 0.0768249 8.33556e-08 Final line search alpha, max atom move = 1 8.33556e-08 Iterations, force evaluations = 375 749 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56963 | 0.56963 | 0.56963 | 0.0 | 81.87 Neigh | 0.012708 | 0.012708 | 0.012708 | 0.0 | 1.83 Comm | 0.031098 | 0.031098 | 0.031098 | 0.0 | 4.47 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.03 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.09 Other | | 0.08154 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 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 : 150356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150356 -16.703936 -16.703936 85.407925 49.451945 -32.444034 239.21587 -16.703936 0 150400 -16.704739 -16.704739 20.304085 24.645707 4.954092 31.312456 -16.704739 0 150500 -16.704761 -16.704761 2.1660787 -0.1849923 4.4909971 2.1922314 -16.704761 0 150600 -16.704763 -16.704763 -0.17095526 0.72187927 -0.38566032 -0.84908472 -16.704763 0 150700 -16.704763 -16.704763 -0.15638708 0.2179195 -0.60769173 -0.079389016 -16.704763 0 150800 -16.704763 -16.704763 0.014312005 0.021128753 0.019880412 0.0019268505 -16.704763 0 150900 -16.704763 -16.704763 -3.0842764e-05 -0.00012689828 0.00014957466 -0.00011520467 -16.704763 0 150956 -16.704763 -16.704763 -6.2581327e-06 5.2514145e-07 1.8321193e-06 -2.1131659e-05 -16.704763 0 Loop time of 0.952628 on 1 procs for 600 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 = -16.7039358381 -16.7047632015 -16.7047632015 Force two-norm initial, final = 0.154258 1.90875e-08 Force max component initial, final = 0.140747 1.2432e-08 Final line search alpha, max atom move = 1 1.2432e-08 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79141 | 0.79141 | 0.79141 | 0.0 | 83.08 Neigh | 0.019319 | 0.019319 | 0.019319 | 0.0 | 2.03 Comm | 0.037787 | 0.037787 | 0.037787 | 0.0 | 3.97 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.03 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.08 Other | | 0.1031 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 150956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150956 -16.691462 -16.691462 112.8364 36.409946 -19.664326 321.76359 -16.691462 0 151000 -16.692807 -16.692807 -6.6056924 7.8370452 -16.943948 -10.710175 -16.692807 0 151100 -16.692865 -16.692865 -0.58567884 -1.2333923 2.8005388 -3.324183 -16.692865 0 151200 -16.692866 -16.692866 0.033767129 -0.11535645 0.31664765 -0.099989815 -16.692866 0 151300 -16.692866 -16.692866 0.30900777 0.37671618 0.22281293 0.32749419 -16.692866 0 151400 -16.692866 -16.692866 0.0061164679 -0.012563085 -0.0031132416 0.034025731 -16.692866 0 151500 -16.692866 -16.692866 -0.0011719824 0.005143649 -0.0021336022 -0.006525994 -16.692866 0 151600 -16.692866 -16.692866 0.00013498886 0.00070257666 -0.0008192972 0.00052168713 -16.692866 0 151662 -16.692866 -16.692866 -1.8388723e-07 -3.2510676e-07 -1.4847156e-06 1.2581607e-06 -16.692866 0 Loop time of 1.71161 on 1 procs for 706 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6914617983 -16.6928659539 -16.6928659539 Force two-norm initial, final = 0.20324 3.1433e-08 Force max component initial, final = 0.189387 6.77131e-09 Final line search alpha, max atom move = 0.5 3.38565e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4028 | 1.4028 | 1.4028 | 0.0 | 81.96 Neigh | 0.031255 | 0.031255 | 0.031255 | 0.0 | 1.83 Comm | 0.092932 | 0.092932 | 0.092932 | 0.0 | 5.43 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.02 Modify | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 0.06 Other | | 0.1833 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 Neighbor list builds = 27 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151662 -16.678281 -16.678281 123.49913 19.812447 -10.189285 360.87423 -16.678281 0 151700 -16.679866 -16.679866 8.1958854 11.886496 1.182751 11.518409 -16.679866 0 151800 -16.679987 -16.679987 0.21439757 0.2746266 0.15550773 0.21305837 -16.679987 0 151900 -16.679988 -16.679988 -0.073959711 0.11193729 -0.071706603 -0.26210982 -16.679988 0 152000 -16.679988 -16.679988 -0.13606279 -0.19184943 -0.10878381 -0.10755513 -16.679988 0 152100 -16.679988 -16.679988 0.0019603021 0.00652819 0.00031162157 -0.00095890516 -16.679988 0 152200 -16.679988 -16.679988 -1.6390023e-05 -1.157497e-05 -1.5110634e-06 -3.6084037e-05 -16.679988 0 152300 -16.679988 -16.679988 -3.7057419e-08 -6.6967428e-08 -6.5416187e-08 2.1211358e-08 -16.679988 0 152329 -16.679988 -16.679988 -2.769109e-07 -4.8233459e-07 -2.5535911e-07 -9.3038998e-08 -16.679988 0 Loop time of 1.76944 on 1 procs for 667 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 = -16.6782812296 -16.6799877174 -16.6799877174 Force two-norm initial, final = 0.226554 3.2777e-10 Force max component initial, final = 0.212514 2.84234e-10 Final line search alpha, max atom move = 1 2.84234e-10 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3812 | 1.3812 | 1.3812 | 0.0 | 78.06 Neigh | 0.026672 | 0.026672 | 0.026672 | 0.0 | 1.51 Comm | 0.091527 | 0.091527 | 0.091527 | 0.0 | 5.17 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.02 Modify | 0.00099945 | 0.00099945 | 0.00099945 | 0.0 | 0.06 Other | | 0.2687 | | | 15.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 Neighbor list builds = 23 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152329 -16.665585 -16.665585 123.36904 5.8225405 -3.3422893 367.62688 -16.665585 0 152400 -16.667289 -16.667289 -5.9634821 9.0484083 -6.2888964 -20.649958 -16.667289 0 152500 -16.667309 -16.667309 0.43237477 -0.1415101 0.14339059 1.2952438 -16.667309 0 152600 -16.667309 -16.667309 -0.044179645 0.46068945 0.19538365 -0.78861204 -16.667309 0 152700 -16.667309 -16.667309 0.014845685 0.091850814 0.16308722 -0.21040098 -16.667309 0 152800 -16.667309 -16.667309 2.6156149e-05 1.3318149e-05 2.5027634e-05 4.0122663e-05 -16.667309 0 152853 -16.667309 -16.667309 2.4391835e-07 1.0683509e-06 2.8026164e-07 -6.1685749e-07 -16.667309 0 Loop time of 0.990641 on 1 procs for 524 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 = -16.6655848284 -16.6673092266 -16.6673092266 Force two-norm initial, final = 0.230132 1.52246e-09 Force max component initial, final = 0.216613 6.29938e-10 Final line search alpha, max atom move = 0.5 3.14969e-10 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79485 | 0.79485 | 0.79485 | 0.0 | 80.24 Neigh | 0.034312 | 0.034312 | 0.034312 | 0.0 | 3.46 Comm | 0.042336 | 0.042336 | 0.042336 | 0.0 | 4.27 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.02 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.09 Other | | 0.118 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 Neighbor list builds = 27 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 : 152853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152853 -16.653998 -16.653998 115.7259 -4.1058229 -0.17477235 351.45828 -16.653998 0 152900 -16.655501 -16.655501 -1.257848 -1.501427 -14.583561 12.311444 -16.655501 0 153000 -16.655548 -16.655548 0.036952617 0.15884631 0.12353675 -0.17152521 -16.655548 0 153100 -16.655548 -16.655548 0.24358873 0.40050402 0.33910506 -0.0088428791 -16.655548 0 153200 -16.655548 -16.655548 0.012737292 0.058218664 -0.031817896 0.01181111 -16.655548 0 153300 -16.655548 -16.655548 0.0018627477 -0.003204434 -0.0032831648 0.012075842 -16.655548 0 153400 -16.655548 -16.655548 -1.0367921e-05 0.0016513963 -0.00040805805 -0.001274442 -16.655548 0 153500 -16.655548 -16.655548 4.5685731e-05 0.00010780618 0.00027466618 -0.00024541517 -16.655548 0 Loop time of 1.40105 on 1 procs for 647 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 = -16.6539981554 -16.6555479893 -16.6555479893 Force two-norm initial, final = 0.219636 2.40771e-07 Force max component initial, final = 0.207208 1.62018e-07 Final line search alpha, max atom move = 1 1.62018e-07 Iterations, force evaluations = 647 1293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.141 | 1.141 | 1.141 | 0.0 | 81.44 Neigh | 0.034903 | 0.034903 | 0.034903 | 0.0 | 2.49 Comm | 0.06719 | 0.06719 | 0.06719 | 0.0 | 4.80 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.02 Modify | 0.001096 | 0.001096 | 0.001096 | 0.0 | 0.08 Other | | 0.1565 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 25 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 : 153500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153500 -16.643778 -16.643778 103.01348 -10.595229 1.1526483 318.48303 -16.643778 0 153600 -16.645052 -16.645052 -0.71609864 -1.7519291 -1.664606 1.2682392 -16.645052 0 153700 -16.645055 -16.645055 -0.0051747358 -0.22605106 -0.013361846 0.2238887 -16.645055 0 153800 -16.645055 -16.645055 0.023133754 0.020686097 -0.06764117 0.11635633 -16.645055 0 153900 -16.645055 -16.645055 0.0038935044 -0.0010101047 0.0036865453 0.0090040726 -16.645055 0 153938 -16.645055 -16.645055 -0.0006056893 0.0015254395 0.0012997178 -0.0046422252 -16.645055 0 Loop time of 0.730158 on 1 procs for 438 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.643778253 -16.6450549388 -16.6450549388 Force two-norm initial, final = 0.198981 3.09042e-06 Force max component initial, final = 0.187876 2.73841e-06 Final line search alpha, max atom move = 1 2.73841e-06 Iterations, force evaluations = 438 875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59371 | 0.59371 | 0.59371 | 0.0 | 81.31 Neigh | 0.027136 | 0.027136 | 0.027136 | 0.0 | 3.72 Comm | 0.028328 | 0.028328 | 0.028328 | 0.0 | 3.88 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.07 Other | | 0.08037 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 21 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 : 153938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153938 -16.634997 -16.634997 90.802579 -11.903069 3.0290133 281.28179 -16.634997 0 154000 -16.635975 -16.635975 -1.8907267 0.19030364 -5.2447457 -0.61773816 -16.635975 0 154100 -16.635985 -16.635985 -0.44337164 -0.53685802 -0.77565 -0.017606887 -16.635985 0 154200 -16.635986 -16.635986 -0.68179155 -0.55477118 -1.2511723 -0.23943118 -16.635986 0 154300 -16.635987 -16.635987 -0.11245308 -0.16513706 -0.0085143871 -0.16370781 -16.635987 0 154400 -16.635987 -16.635987 0.0013906555 -0.0022041733 0.0045035687 0.0018725712 -16.635987 0 154500 -16.635987 -16.635987 1.4314813e-05 4.4288902e-06 6.4762466e-06 3.2039302e-05 -16.635987 0 154514 -16.635987 -16.635987 -2.2725493e-06 -2.3245476e-06 5.5613862e-06 -1.0054487e-05 -16.635987 0 Loop time of 1.21712 on 1 procs for 576 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6349974385 -16.6359869599 -16.6359869599 Force two-norm initial, final = 0.175554 2.74406e-08 Force max component initial, final = 0.16602 6.39124e-09 Final line search alpha, max atom move = 0.5 3.19562e-09 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0036 | 1.0036 | 1.0036 | 0.0 | 82.46 Neigh | 0.040852 | 0.040852 | 0.040852 | 0.0 | 3.36 Comm | 0.041856 | 0.041856 | 0.041856 | 0.0 | 3.44 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.03 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.07 Other | | 0.1296 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 21 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 : 154514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154514 -16.627623 -16.627623 75.038915 -15.88912 2.9092238 238.09664 -16.627623 0 154600 -16.628335 -16.628335 5.5871121 8.496104 4.4544185 3.8108139 -16.628335 0 154700 -16.628342 -16.628342 -0.1708253 -0.21977189 -0.10087083 -0.19183317 -16.628342 0 154800 -16.628342 -16.628342 -0.0012733004 -0.00057731995 -0.0028692004 -0.00037338092 -16.628342 0 154869 -16.628342 -16.628342 3.0928849e-07 5.7889099e-05 -0.00012107466 6.4113428e-05 -16.628342 0 Loop time of 1.22201 on 1 procs for 355 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 = -16.6276226977 -16.6283418984 -16.6283418984 Force two-norm initial, final = 0.14874 2.54765e-07 Force max component initial, final = 0.1406 7.15233e-08 Final line search alpha, max atom move = 0.5 3.57617e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93399 | 0.93399 | 0.93399 | 0.0 | 76.43 Neigh | 0.048103 | 0.048103 | 0.048103 | 0.0 | 3.94 Comm | 0.037168 | 0.037168 | 0.037168 | 0.0 | 3.04 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.04 Other | | 0.2022 | | | 16.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 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 : 154869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154869 -16.621589 -16.621589 61.880632 -14.005335 3.1134494 196.53378 -16.621589 0 154900 -16.622056 -16.622056 16.430444 19.548253 20.908765 8.8343125 -16.622056 0 155000 -16.622085 -16.622085 0.028188205 -0.0060367293 0.11634515 -0.02574381 -16.622085 0 155100 -16.622085 -16.622085 0.024331889 0.0058274208 -0.09120362 0.15837187 -16.622085 0 155200 -16.622085 -16.622085 0.029969083 0.0040638954 0.045395738 0.040447615 -16.622085 0 155300 -16.622085 -16.622085 0.062773005 0.017421869 0.090276202 0.080620943 -16.622085 0 155400 -16.622085 -16.622085 -0.0011341298 0.0011400181 -0.0019229065 -0.002619501 -16.622085 0 155500 -16.622085 -16.622085 0.00011782966 -0.00011699354 6.9794765e-05 0.00040068776 -16.622085 0 155575 -16.622085 -16.622085 1.0170151e-08 5.4893482e-07 -1.1887021e-06 6.702777e-07 -16.622085 0 Loop time of 1.59771 on 1 procs for 706 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 = -16.6215894723 -16.6220848869 -16.6220848869 Force two-norm initial, final = 0.122724 2.24383e-08 Force max component initial, final = 0.116105 4.85037e-09 Final line search alpha, max atom move = 0.5 2.42518e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3147 | 1.3147 | 1.3147 | 0.0 | 82.28 Neigh | 0.044176 | 0.044176 | 0.044176 | 0.0 | 2.76 Comm | 0.054473 | 0.054473 | 0.054473 | 0.0 | 3.41 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.02 Modify | 0.0010188 | 0.0010188 | 0.0010188 | 0.0 | 0.06 Other | | 0.1831 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 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 : 155575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155575 -16.616838 -16.616838 46.992568 -14.3738 1.5140908 153.83741 -16.616838 0 155600 -16.617123 -16.617123 3.5647214 1.6902297 5.7643002 3.2396344 -16.617123 0 155700 -16.617149 -16.617149 -0.32378209 0.29728288 -0.60654073 -0.66208843 -16.617149 0 155800 -16.617149 -16.617149 -0.017485399 -0.028925808 0.054094285 -0.077624675 -16.617149 0 155888 -16.617149 -16.617149 0.0084532847 0.0081603785 -0.0037129621 0.020912438 -16.617149 0 Loop time of 0.741278 on 1 procs for 313 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 = -16.616838098 -16.6171487664 -16.6171487664 Force two-norm initial, final = 0.0962331 1.44914e-05 Force max component initial, final = 0.0909146 1.23589e-05 Final line search alpha, max atom move = 1 1.23589e-05 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6099 | 0.6099 | 0.6099 | 0.0 | 82.28 Neigh | 0.017654 | 0.017654 | 0.017654 | 0.0 | 2.38 Comm | 0.025959 | 0.025959 | 0.025959 | 0.0 | 3.50 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.07 Other | | 0.08713 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155888 -16.613313 -16.613313 34.107122 -11.700781 0.44218832 113.57996 -16.613313 0 155900 -16.613452 -16.613452 10.230057 14.58275 3.0397726 13.067648 -16.613452 0 156000 -16.613485 -16.613485 -0.81530242 -1.6785397 0.29058467 -1.0579522 -16.613485 0 156100 -16.613486 -16.613486 0.00069633302 -0.26028231 0.22623415 0.036137162 -16.613486 0 156200 -16.613486 -16.613486 0.034578704 0.057658216 0.090987908 -0.044910011 -16.613486 0 156300 -16.613486 -16.613486 -0.00047924529 -0.00051660715 -0.00034092877 -0.00058019994 -16.613486 0 156400 -16.613486 -16.613486 -5.3845374e-06 8.473722e-06 -9.274613e-06 -1.5352721e-05 -16.613486 0 156500 -16.613486 -16.613486 -3.8493734e-06 -8.062206e-06 1.7181378e-06 -5.2040518e-06 -16.613486 0 156600 -16.613486 -16.613486 3.1182776e-06 3.0643403e-06 3.1021177e-06 3.1883749e-06 -16.613486 0 156607 -16.613486 -16.613486 -1.7976209e-08 -1.6529361e-08 -2.3600363e-08 -1.3798902e-08 -16.613486 0 Loop time of 1.46316 on 1 procs for 719 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6133131778 -16.6134857069 -16.6134857069 Force two-norm initial, final = 0.0711123 3.45223e-10 Force max component initial, final = 0.0671427 6.99251e-11 Final line search alpha, max atom move = 0.5 3.49626e-11 Iterations, force evaluations = 719 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1882 | 1.1882 | 1.1882 | 0.0 | 81.21 Neigh | 0.016138 | 0.016138 | 0.016138 | 0.0 | 1.10 Comm | 0.055429 | 0.055429 | 0.055429 | 0.0 | 3.79 Output | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.03 Modify | 0.0011272 | 0.0011272 | 0.0011272 | 0.0 | 0.08 Other | | 0.2019 | | | 13.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 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 : 156607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156607 -16.610956 -16.610956 23.464935 -7.5512773 1.246503 76.699581 -16.610956 0 156700 -16.611035 -16.611035 -0.52351831 -0.67786506 -0.52185803 -0.37083185 -16.611035 0 156800 -16.611035 -16.611035 -0.19873685 -0.28950108 -0.083244016 -0.22346546 -16.611035 0 156900 -16.611035 -16.611035 -0.038930118 -0.0036214728 -0.068956135 -0.044212747 -16.611035 0 157000 -16.611035 -16.611035 0.0075426562 0.011044668 0.01197231 -0.00038900918 -16.611035 0 157100 -16.611035 -16.611035 0.00047905816 0.0014437191 0.0014248112 -0.0014313558 -16.611035 0 157200 -16.611035 -16.611035 -0.00047566856 -0.00018335018 0.00051120952 -0.001754865 -16.611035 0 157300 -16.611035 -16.611035 -0.00077698777 -0.00083015244 -0.00091218538 -0.00058862548 -16.611035 0 157384 -16.611035 -16.611035 1.1210208e-07 -2.2993054e-07 -2.4278698e-07 8.0902376e-07 -16.611035 0 Loop time of 1.67998 on 1 procs for 777 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 = -16.6109564127 -16.6110350358 -16.6110350358 Force two-norm initial, final = 0.0479372 9.93731e-10 Force max component initial, final = 0.0453505 4.78356e-10 Final line search alpha, max atom move = 1 4.78356e-10 Iterations, force evaluations = 777 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3653 | 1.3653 | 1.3653 | 0.0 | 81.27 Neigh | 0.023778 | 0.023778 | 0.023778 | 0.0 | 1.42 Comm | 0.081029 | 0.081029 | 0.081029 | 0.0 | 4.82 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.02 Modify | 0.0013494 | 0.0013494 | 0.0013494 | 0.0 | 0.08 Other | | 0.2082 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62978 ave 62978 max 62978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62978 Ave neighs/atom = 542.914 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 : 157384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157384 -16.609739 -16.609739 12.418321 -2.7337715 1.0612317 38.927503 -16.609739 0 157400 -16.609757 -16.609757 11.274868 11.713589 4.4179602 17.693055 -16.609757 0 157500 -16.60976 -16.60976 0.3328299 0.08726421 0.38272554 0.52849993 -16.60976 0 157600 -16.60976 -16.60976 -0.27653749 -0.28348764 -0.52087632 -0.025248518 -16.60976 0 157700 -16.60976 -16.60976 -0.039669656 0.15175459 -0.097951743 -0.17281181 -16.60976 0 157800 -16.60976 -16.60976 -2.5263192e-05 -0.00011669966 -0.00011710592 0.000158016 -16.60976 0 157811 -16.60976 -16.60976 -0.00027718975 -0.00052646672 -5.5114457e-05 -0.00024998807 -16.60976 0 Loop time of 1.33461 on 1 procs for 427 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6097388176 -16.6097599347 -16.6097599347 Force two-norm initial, final = 0.0243183 4.89222e-07 Force max component initial, final = 0.0230202 3.11358e-07 Final line search alpha, max atom move = 0.5 1.55679e-07 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1649 | 1.1649 | 1.1649 | 0.0 | 87.29 Neigh | 0.0051491 | 0.0051491 | 0.0051491 | 0.0 | 0.39 Comm | 0.032667 | 0.032667 | 0.032667 | 0.0 | 2.45 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.02 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.06 Other | | 0.1308 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 157811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157811 -16.609651 -16.609651 2.2050783 1.2887783 0.49169095 4.8347657 -16.609651 0 157900 -16.609652 -16.609652 0.0014524322 0.010821753 -0.0042348328 -0.0022296233 -16.609652 0 158000 -16.609652 -16.609652 -1.9268379e-05 -5.8674535e-06 -5.4441261e-06 -4.6493556e-05 -16.609652 0 158100 -16.609652 -16.609652 -8.2291844e-08 1.288972e-06 1.3329126e-06 -2.8687601e-06 -16.609652 0 158200 -16.609652 -16.609652 -4.5816969e-09 1.3840187e-09 -1.511521e-09 -1.3617588e-08 -16.609652 0 158202 -16.609652 -16.609652 1.2332407e-08 -2.0674953e-10 1.6606211e-08 2.0597758e-08 -16.609652 0 Loop time of 0.685982 on 1 procs for 391 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 = -16.6096513513 -16.6096515841 -16.6096515841 Force two-norm initial, final = 0.00305896 1.59124e-11 Force max component initial, final = 0.00285932 1.21817e-11 Final line search alpha, max atom move = 1 1.21817e-11 Iterations, force evaluations = 391 781 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58737 | 0.58737 | 0.58737 | 0.0 | 85.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026585 | 0.026585 | 0.026585 | 0.0 | 3.88 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.09 Other | | 0.07127 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 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 : 158202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158202 -16.610688 -16.610688 -10.205477 2.0866778 -1.0365333 -31.666576 -16.610688 0 158300 -16.610703 -16.610703 -0.003890561 -0.072958043 0.14062471 -0.079338352 -16.610703 0 158400 -16.610703 -16.610703 0.02186159 0.039011849 0.024137585 0.0024353366 -16.610703 0 158500 -16.610703 -16.610703 -0.0013754179 -0.00063396336 -0.0019715176 -0.0015207726 -16.610703 0 158566 -16.610703 -16.610703 2.861566e-07 -9.0418505e-07 -2.1681982e-06 3.9308531e-06 -16.610703 0 Loop time of 0.723068 on 1 procs for 364 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6106884342 -16.6107025383 -16.6107025383 Force two-norm initial, final = 0.0197429 2.45462e-08 Force max component initial, final = 0.0187281 5.47861e-09 Final line search alpha, max atom move = 0.5 2.73931e-09 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61197 | 0.61197 | 0.61197 | 0.0 | 84.64 Neigh | 0.0053139 | 0.0053139 | 0.0053139 | 0.0 | 0.73 Comm | 0.024183 | 0.024183 | 0.024183 | 0.0 | 3.34 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.08 Other | | 0.08089 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158566 -16.612858 -16.612858 -20.11049 6.4444377 -1.0391566 -65.73675 -16.612858 0 158600 -16.612914 -16.612914 -1.9689149 -1.6642426 2.0774295 -6.3199316 -16.612914 0 158700 -16.612919 -16.612919 0.85489901 -0.85011925 0.45809464 2.9567216 -16.612919 0 158800 -16.61292 -16.61292 -0.023065963 -0.25954937 -0.25213288 0.44248437 -16.61292 0 158900 -16.61292 -16.61292 -0.092639623 -0.1202228 -0.35138586 0.19368979 -16.61292 0 159000 -16.61292 -16.61292 -0.00026453829 -0.0015389533 0.0023510296 -0.0016056912 -16.61292 0 159100 -16.61292 -16.61292 5.8210527e-06 4.6394288e-07 3.8679566e-06 1.3131259e-05 -16.61292 0 159200 -16.61292 -16.61292 4.2804722e-07 3.7588277e-07 3.2692745e-07 5.8133145e-07 -16.61292 0 159300 -16.61292 -16.61292 1.0241912e-08 7.0469121e-08 -3.7111893e-08 -2.6314924e-09 -16.61292 0 159317 -16.61292 -16.61292 -2.5536081e-09 -2.3425353e-09 -1.0243192e-10 -5.215857e-09 -16.61292 0 Loop time of 1.52684 on 1 procs for 751 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 = -16.6128578954 -16.6129199418 -16.6129199418 Force two-norm initial, final = 0.041074 8.3014e-12 Force max component initial, final = 0.0388751 3.08453e-12 Final line search alpha, max atom move = 1 3.08453e-12 Iterations, force evaluations = 751 1501 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2706 | 1.2706 | 1.2706 | 0.0 | 83.22 Neigh | 0.0076993 | 0.0076993 | 0.0076993 | 0.0 | 0.50 Comm | 0.068335 | 0.068335 | 0.068335 | 0.0 | 4.48 Output | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.03 Modify | 0.001272 | 0.001272 | 0.001272 | 0.0 | 0.08 Other | | 0.1785 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 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 : 159317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159317 -16.616194 -16.616194 -30.61181 8.4069373 -1.1515576 -99.090809 -16.616194 0 159400 -16.616334 -16.616334 -0.3249235 2.1963105 -4.8415569 1.670476 -16.616334 0 159500 -16.616338 -16.616338 -0.03351385 0.016199822 -0.54052017 0.4237788 -16.616338 0 159600 -16.616338 -16.616338 0.13269262 0.1774198 -0.092034882 0.31269293 -16.616338 0 159700 -16.616338 -16.616338 -0.0031820609 -0.0026637479 -0.005160974 -0.0017214608 -16.616338 0 159800 -16.616338 -16.616338 -0.0025014955 0.00017956915 -0.0021732004 -0.0055108552 -16.616338 0 159900 -16.616338 -16.616338 -0.0063249023 0.0068762241 -0.019655228 -0.0061957028 -16.616338 0 160000 -16.616338 -16.616338 -0.00098192521 -0.0014787592 -0.0022609712 0.00079395475 -16.616338 0 160100 -16.616338 -16.616338 7.7560491e-05 -0.00030228734 0.00024300666 0.00029196215 -16.616338 0 160200 -16.616338 -16.616338 1.9674069e-06 -1.030933e-05 7.7961334e-05 -6.1749784e-05 -16.616338 0 160300 -16.616338 -16.616338 -6.6833049e-06 -2.9064709e-05 -1.4486048e-05 2.3500842e-05 -16.616338 0 160375 -16.616338 -16.616338 -8.9037728e-09 -1.9852038e-08 -1.0988666e-08 4.1293859e-09 -16.616338 0 Loop time of 2.05879 on 1 procs for 1058 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 = -16.6161937873 -16.6163380814 -16.6163380814 Force two-norm initial, final = 0.0618711 3.41165e-09 Force max component initial, final = 0.0585921 8.09781e-10 Final line search alpha, max atom move = 0.5 4.04891e-10 Iterations, force evaluations = 1058 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7295 | 1.7295 | 1.7295 | 0.0 | 84.00 Neigh | 0.010998 | 0.010998 | 0.010998 | 0.0 | 0.53 Comm | 0.076637 | 0.076637 | 0.076637 | 0.0 | 3.72 Output | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.02 Modify | 0.0018866 | 0.0018866 | 0.0018866 | 0.0 | 0.09 Other | | 0.2393 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160375 -16.620747 -16.620747 -41.560368 10.12495 -2.1221777 -132.68388 -16.620747 0 160400 -16.620981 -16.620981 -18.510514 -6.4732212 -35.649688 -13.408631 -16.620981 0 160500 -16.621009 -16.621009 -0.51532198 -1.8866708 0.68214756 -0.34144274 -16.621009 0 160600 -16.62101 -16.62101 0.40915237 1.4383084 -0.29573448 0.084883153 -16.62101 0 160700 -16.62101 -16.62101 0.042697184 -0.20807852 0.32137642 0.014793649 -16.62101 0 160800 -16.62101 -16.62101 0.016584195 -0.0033412847 0.1475394 -0.094445527 -16.62101 0 160900 -16.62101 -16.62101 1.0441499e-05 2.0931296e-05 3.0025751e-05 -1.963255e-05 -16.62101 0 161000 -16.62101 -16.62101 4.2273484e-07 2.5423154e-07 -2.4567236e-06 3.4706966e-06 -16.62101 0 161100 -16.62101 -16.62101 1.0208496e-08 1.0340437e-08 1.0156888e-08 1.0128163e-08 -16.62101 0 161181 -16.62101 -16.62101 -9.5150649e-11 -1.5301432e-09 -8.9557484e-10 2.1402661e-09 -16.62101 0 Loop time of 1.43487 on 1 procs for 806 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 = -16.6207470876 -16.6210098854 -16.6210098854 Force two-norm initial, final = 0.0827894 1.93286e-12 Force max component initial, final = 0.0784396 1.26527e-12 Final line search alpha, max atom move = 1 1.26527e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1645 | 1.1645 | 1.1645 | 0.0 | 81.16 Neigh | 0.046853 | 0.046853 | 0.046853 | 0.0 | 3.27 Comm | 0.055604 | 0.055604 | 0.055604 | 0.0 | 3.88 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.02 Modify | 0.0011659 | 0.0011659 | 0.0011659 | 0.0 | 0.08 Other | | 0.1665 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62860 ave 62860 max 62860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62860 Ave neighs/atom = 541.897 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 : 161181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161181 -16.626579 -16.626579 -51.158725 12.504536 -2.0967447 -163.88396 -16.626579 0 161200 -16.626941 -16.626941 3.8681624 0.041339741 21.898206 -10.335058 -16.626941 0 161300 -16.626993 -16.626993 0.54414841 0.36681988 0.68606577 0.57955957 -16.626993 0 161400 -16.626993 -16.626993 -0.00066915043 -0.0044636393 -0.00030235482 0.0027585428 -16.626993 0 161419 -16.626993 -16.626993 -0.0032464905 0.0078331792 -0.0020173524 -0.015555298 -16.626993 0 Loop time of 0.531011 on 1 procs for 238 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 = -16.6265789766 -16.6269927018 -16.6269927018 Force two-norm initial, final = 0.102363 1.04122e-05 Force max component initial, final = 0.0968577 9.19338e-06 Final line search alpha, max atom move = 1 9.19338e-06 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40652 | 0.40652 | 0.40652 | 0.0 | 76.56 Neigh | 0.021895 | 0.021895 | 0.021895 | 0.0 | 4.12 Comm | 0.016708 | 0.016708 | 0.016708 | 0.0 | 3.15 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.06 Other | | 0.08547 | | | 16.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62876 ave 62876 max 62876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62876 Ave neighs/atom = 542.034 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 : 161419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161419 -16.633745 -16.633745 -62.549977 11.83478 -2.9538953 -196.53082 -16.633745 0 161500 -16.634335 -16.634335 7.684157 5.9197461 0.58990541 16.54282 -16.634335 0 161600 -16.634349 -16.634349 -0.67681318 0.34763978 -1.9188234 -0.4592559 -16.634349 0 161700 -16.634349 -16.634349 -0.21909573 -0.53406632 0.20399294 -0.32721381 -16.634349 0 161800 -16.634349 -16.634349 -0.0032803093 -0.0047086013 -0.038752981 0.033620655 -16.634349 0 161871 -16.634349 -16.634349 6.5499152e-05 0.00036090174 0.00034646707 -0.00051087135 -16.634349 0 Loop time of 0.814031 on 1 procs for 452 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 = -16.6337454263 -16.6343491216 -16.6343491216 Force two-norm initial, final = 0.122631 9.35175e-07 Force max component initial, final = 0.116113 3.01829e-07 Final line search alpha, max atom move = 1 3.01829e-07 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66505 | 0.66505 | 0.66505 | 0.0 | 81.70 Neigh | 0.019753 | 0.019753 | 0.019753 | 0.0 | 2.43 Comm | 0.033774 | 0.033774 | 0.033774 | 0.0 | 4.15 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.09 Other | | 0.09457 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62900 ave 62900 max 62900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62900 Ave neighs/atom = 542.241 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 : 161871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161871 -16.642298 -16.642298 -72.618094 11.234378 -2.5134052 -226.57525 -16.642298 0 161900 -16.643047 -16.643047 5.0148047 -13.234799 0.7249863 27.554227 -16.643047 0 162000 -16.643116 -16.643116 1.5690416 5.7231207 2.2811793 -3.2971752 -16.643116 0 162100 -16.643119 -16.643119 -0.071702397 -0.16507303 0.10860917 -0.15864333 -16.643119 0 162200 -16.643119 -16.643119 -0.06998159 -0.20583714 -0.044993438 0.04088581 -16.643119 0 162300 -16.643119 -16.643119 -0.0065644061 -0.005267469 -0.0078003158 -0.0066254335 -16.643119 0 162400 -16.643119 -16.643119 2.6350073e-05 0.00019749471 3.7122102e-05 -0.0001555666 -16.643119 0 162489 -16.643119 -16.643119 -1.7430343e-06 3.6746154e-07 8.5174416e-07 -6.4483086e-06 -16.643119 0 Loop time of 1.09232 on 1 procs for 618 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6422977352 -16.643119104 -16.643119104 Force two-norm initial, final = 0.141387 4.26901e-09 Force max component initial, final = 0.133808 3.8082e-09 Final line search alpha, max atom move = 1 3.8082e-09 Iterations, force evaluations = 618 1235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87062 | 0.87062 | 0.87062 | 0.0 | 79.70 Neigh | 0.0317 | 0.0317 | 0.0317 | 0.0 | 2.90 Comm | 0.043854 | 0.043854 | 0.043854 | 0.0 | 4.01 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.03 Modify | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.08 Other | | 0.145 | | | 13.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62900 ave 62900 max 62900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62900 Ave neighs/atom = 542.241 Neighbor list builds = 25 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162489 -16.652248 -16.652248 -82.872211 8.0185723 -2.3411708 -254.29403 -16.652248 0 162500 -16.653103 -16.653103 -9.0936643 -10.912977 -6.2849578 -10.083058 -16.653103 0 162600 -16.653309 -16.653309 -3.8725207 -1.5028719 -7.0678909 -3.0467994 -16.653309 0 162700 -16.653311 -16.653311 -0.2965227 -0.12402972 0.67869 -1.4442284 -16.653311 0 162800 -16.653311 -16.653311 0.26859652 0.37973538 0.34836348 0.077690708 -16.653311 0 162900 -16.653311 -16.653311 0.051709479 0.059500104 0.047077025 0.048551308 -16.653311 0 163000 -16.653311 -16.653311 0.0064440222 0.0061417343 0.0061146469 0.0070756854 -16.653311 0 163100 -16.653311 -16.653311 -0.00052504382 -0.00050589302 -0.00031597357 -0.00075326487 -16.653311 0 163200 -16.653311 -16.653311 -0.00036638138 -0.00035841116 -0.00033883568 -0.0004018973 -16.653311 0 163300 -16.653311 -16.653311 -2.0973241e-06 2.6287104e-06 -5.0460113e-06 -3.8746713e-06 -16.653311 0 163381 -16.653311 -16.653311 -3.7824815e-09 -8.4906743e-09 8.2550098e-09 -1.111178e-08 -16.653311 0 Loop time of 1.72044 on 1 procs for 892 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 = -16.652248287 -16.6533112173 -16.6533112173 Force two-norm initial, final = 0.158684 1.94988e-11 Force max component initial, final = 0.150107 6.55928e-12 Final line search alpha, max atom move = 1 6.55928e-12 Iterations, force evaluations = 892 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4376 | 1.4376 | 1.4376 | 0.0 | 83.56 Neigh | 0.038733 | 0.038733 | 0.038733 | 0.0 | 2.25 Comm | 0.057834 | 0.057834 | 0.057834 | 0.0 | 3.36 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.02 Modify | 0.0011568 | 0.0011568 | 0.0011568 | 0.0 | 0.07 Other | | 0.1848 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62978 ave 62978 max 62978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62978 Ave neighs/atom = 542.914 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163381 -16.663534 -16.663534 -90.364171 5.0615248 0.16848555 -276.32252 -16.663534 0 163400 -16.664648 -16.664648 5.72139 -14.88722 29.87581 2.17558 -16.664648 0 163500 -16.664818 -16.664818 -0.11584816 -1.3241061 0.94743533 0.029126253 -16.664818 0 163600 -16.664818 -16.664818 0.10410778 -0.41325985 0.22274714 0.50283605 -16.664818 0 163700 -16.664818 -16.664818 0.0037031259 0.0007879281 0.0061440072 0.0041774423 -16.664818 0 163800 -16.664818 -16.664818 -0.0021379559 -0.0089732637 0.0039988782 -0.0014394822 -16.664818 0 163900 -16.664818 -16.664818 -0.00045794204 -0.00094681003 0.00014872919 -0.00057574527 -16.664818 0 164000 -16.664818 -16.664818 9.8964432e-05 0.00041040753 -6.8890006e-05 -4.4624234e-05 -16.664818 0 164100 -16.664818 -16.664818 5.2570021e-05 6.6165926e-05 6.5769172e-05 2.5774966e-05 -16.664818 0 164200 -16.664818 -16.664818 -6.8607807e-07 -1.46875e-06 -8.5478539e-07 2.6530118e-07 -16.664818 0 164300 -16.664818 -16.664818 3.2035224e-08 2.559181e-08 3.4238588e-08 3.6275274e-08 -16.664818 0 164327 -16.664818 -16.664818 -7.5136646e-11 4.7304819e-10 -1.2896195e-10 -5.6949618e-10 -16.664818 0 Loop time of 1.78381 on 1 procs for 946 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6635335475 -16.664818234 -16.664818234 Force two-norm initial, final = 0.172558 7.60185e-13 Force max component initial, final = 0.163023 3.36001e-13 Final line search alpha, max atom move = 1 3.36001e-13 Iterations, force evaluations = 946 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4612 | 1.4612 | 1.4612 | 0.0 | 81.92 Neigh | 0.029766 | 0.029766 | 0.029766 | 0.0 | 1.67 Comm | 0.080835 | 0.080835 | 0.080835 | 0.0 | 4.53 Output | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.02 Modify | 0.0013516 | 0.0013516 | 0.0013516 | 0.0 | 0.08 Other | | 0.2102 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164327 -16.675882 -16.675882 -96.764819 -2.8122024 2.974053 -290.45631 -16.675882 0 164400 -16.677322 -16.677322 -9.5768138 1.6327196 -21.086092 -9.2770691 -16.677322 0 164500 -16.677331 -16.677331 1.5135584 1.4130853 1.9245394 1.2030504 -16.677331 0 164600 -16.677331 -16.677331 0.040652965 0.059657039 0.032566241 0.029735614 -16.677331 0 164700 -16.677331 -16.677331 0.00024293571 0.00040217355 0.00010505164 0.00022158194 -16.677331 0 164720 -16.677331 -16.677331 -0.00019745345 -0.00014110278 -0.00031507884 -0.00013617874 -16.677331 0 Loop time of 0.871148 on 1 procs for 393 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 = -16.6758822385 -16.6773313529 -16.6773313529 Force two-norm initial, final = 0.181568 3.23627e-07 Force max component initial, final = 0.171263 1.85683e-07 Final line search alpha, max atom move = 1 1.85683e-07 Iterations, force evaluations = 393 785 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68529 | 0.68529 | 0.68529 | 0.0 | 78.66 Neigh | 0.044619 | 0.044619 | 0.044619 | 0.0 | 5.12 Comm | 0.039809 | 0.039809 | 0.039809 | 0.0 | 4.57 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.03 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.08 Other | | 0.1005 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63098 ave 63098 max 63098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63098 Ave neighs/atom = 543.948 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 : 164720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164720 -16.688724 -16.688724 -98.397606 -12.613163 7.625614 -290.20527 -16.688724 0 164800 -16.69019 -16.69019 2.6495674 2.670797 0.19009679 5.0878083 -16.69019 0 164900 -16.690199 -16.690199 0.081938887 1.3880293 -1.0266601 -0.11555257 -16.690199 0 165000 -16.690199 -16.690199 0.0041539593 -0.13271773 0.1167144 0.028465216 -16.690199 0 165100 -16.690199 -16.690199 -0.0015286453 -0.011927862 -0.0096124196 0.016954345 -16.690199 0 165163 -16.690199 -16.690199 0.00076370819 0.00038430898 -0.00045358232 0.0023603979 -16.690199 0 Loop time of 0.905724 on 1 procs for 443 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 = -16.6887243347 -16.6901993758 -16.6901993758 Force two-norm initial, final = 0.181831 1.49861e-06 Force max component initial, final = 0.171014 1.39107e-06 Final line search alpha, max atom move = 1 1.39107e-06 Iterations, force evaluations = 443 885 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73704 | 0.73704 | 0.73704 | 0.0 | 81.38 Neigh | 0.035013 | 0.035013 | 0.035013 | 0.0 | 3.87 Comm | 0.036566 | 0.036566 | 0.036566 | 0.0 | 4.04 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.08 Other | | 0.09625 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165163 -16.701075 -16.701075 -93.495841 -25.491533 14.498974 -269.49496 -16.701075 0 165200 -16.702281 -16.702281 -16.469887 -41.721538 -1.9648987 -5.7232236 -16.702281 0 165300 -16.702356 -16.702356 2.0997233 2.187097 4.3946085 -0.28253552 -16.702356 0 165400 -16.702358 -16.702358 -0.064805029 -0.024719755 -0.094781956 -0.074913376 -16.702358 0 165500 -16.702358 -16.702358 0.0091277605 0.0084394119 0.020115773 -0.0011719038 -16.702358 0 165577 -16.702358 -16.702358 -3.5282112e-06 0.00010374202 1.0813708e-05 -0.00012514036 -16.702358 0 Loop time of 1.20526 on 1 procs for 414 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 = -16.7010750651 -16.7023579693 -16.7023579693 Force two-norm initial, final = 0.169711 1.41754e-07 Force max component initial, final = 0.158719 7.37085e-08 Final line search alpha, max atom move = 1 7.37085e-08 Iterations, force evaluations = 414 827 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96339 | 0.96339 | 0.96339 | 0.0 | 79.93 Neigh | 0.031423 | 0.031423 | 0.031423 | 0.0 | 2.61 Comm | 0.060762 | 0.060762 | 0.060762 | 0.0 | 5.04 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.05 Other | | 0.1489 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 165577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165577 -16.711471 -16.711471 -77.242814 -38.992253 25.684926 -218.42112 -16.711471 0 165600 -16.712234 -16.712234 21.723847 8.4586087 34.825127 21.887806 -16.712234 0 165700 -16.712313 -16.712313 0.10600202 0.19309443 -0.1401703 0.26508194 -16.712313 0 165800 -16.712314 -16.712314 0.25865072 0.40710166 -0.20607647 0.57492698 -16.712314 0 165900 -16.712314 -16.712314 -0.021818163 -0.085165523 -0.00025226871 0.019963304 -16.712314 0 165932 -16.712314 -16.712314 1.9015773e-05 0.00017450642 -0.00018210882 6.464972e-05 -16.712314 0 Loop time of 0.929109 on 1 procs for 355 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7114710973 -16.7123136045 -16.7123136045 Force two-norm initial, final = 0.139799 1.41756e-06 Force max component initial, final = 0.128572 2.98373e-07 Final line search alpha, max atom move = 0.5 1.49186e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72879 | 0.72879 | 0.72879 | 0.0 | 78.44 Neigh | 0.048332 | 0.048332 | 0.048332 | 0.0 | 5.20 Comm | 0.026559 | 0.026559 | 0.026559 | 0.0 | 2.86 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.032778 | 0.032778 | 0.032778 | 0.0 | 3.53 Other | | 0.0925 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 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 : 165932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165932 -16.718227 -16.718227 -50.89707 -52.007867 38.412661 -139.096 -16.718227 0 166000 -16.718555 -16.718555 -3.6904302 -2.7082504 -3.9803647 -4.3826757 -16.718555 0 166100 -16.718561 -16.718561 -0.77378418 -1.268587 -0.48240379 -0.57036176 -16.718561 0 166200 -16.718561 -16.718561 0.05031968 0.022141483 0.21622373 -0.087406175 -16.718561 0 166300 -16.718561 -16.718561 0.10095223 0.13216103 0.083510464 0.087185212 -16.718561 0 166400 -16.718561 -16.718561 -0.036478706 -0.098428474 -0.0074728897 -0.0035347532 -16.718561 0 166500 -16.718561 -16.718561 -0.00079157498 0.0024122769 0.0075559431 -0.012342945 -16.718561 0 166581 -16.718561 -16.718561 2.3129399e-05 -0.0011679761 5.8055035e-05 0.0011793092 -16.718561 0 Loop time of 1.49117 on 1 procs for 649 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 = -16.7182265663 -16.7185612479 -16.7185612479 Force two-norm initial, final = 0.09525 1.0709e-06 Force max component initial, final = 0.081845 6.93956e-07 Final line search alpha, max atom move = 1 6.93956e-07 Iterations, force evaluations = 649 1297 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2122 | 1.2122 | 1.2122 | 0.0 | 81.29 Neigh | 0.018914 | 0.018914 | 0.018914 | 0.0 | 1.27 Comm | 0.048462 | 0.048462 | 0.048462 | 0.0 | 3.25 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.02 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.06 Other | | 0.2105 | | | 14.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 166581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166581 -16.720306 -16.720306 -16.868943 -60.997645 52.432135 -42.041318 -16.720306 0 166600 -16.720335 -16.720335 0.78416041 6.388752 -1.8569348 -2.179336 -16.720335 0 166700 -16.720338 -16.720338 0.1191884 0.35045128 -0.1898834 0.19699732 -16.720338 0 166800 -16.720338 -16.720338 0.011390036 0.056325624 -0.053028585 0.030873067 -16.720338 0 166900 -16.720338 -16.720338 0.0071669625 0.0050000104 0.0041301009 0.012370776 -16.720338 0 166907 -16.720338 -16.720338 -0.00031415885 0.0012007583 -0.0023403731 0.00019713822 -16.720338 0 Loop time of 0.815878 on 1 procs for 326 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 = -16.7203055587 -16.7203380721 -16.7203380721 Force two-norm initial, final = 0.054094 2.06695e-06 Force max component initial, final = 0.0358824 1.37637e-06 Final line search alpha, max atom move = 1 1.37637e-06 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66141 | 0.66141 | 0.66141 | 0.0 | 81.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050694 | 0.050694 | 0.050694 | 0.0 | 6.21 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.03 Modify | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.12 Other | | 0.1026 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 166907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166907 -16.717989 -16.717989 18.960887 -61.05545 62.039225 55.898885 -16.717989 0 167000 -16.718047 -16.718047 -0.22158552 -0.50210542 0.22495076 -0.38760192 -16.718047 0 167100 -16.718047 -16.718047 0.030785588 -0.11996119 0.19884392 0.013474032 -16.718047 0 167200 -16.718047 -16.718047 -5.9607375e-05 0.0052443151 -0.0073455254 0.0019223882 -16.718047 0 167262 -16.718047 -16.718047 -2.8099884e-05 -0.0002796138 -8.8059531e-05 0.00028337368 -16.718047 0 Loop time of 0.74164 on 1 procs for 355 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7179894985 -16.7180472044 -16.7180472044 Force two-norm initial, final = 0.0621144 2.26522e-06 Force max component initial, final = 0.0364923 5.04147e-07 Final line search alpha, max atom move = 0.5 2.52074e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65666 | 0.65666 | 0.65666 | 0.0 | 88.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023009 | 0.023009 | 0.023009 | 0.0 | 3.10 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.07 Other | | 0.06129 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 167262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167262 -16.712216 -16.712216 50.014007 9.8406058 2.9373397 137.26408 -16.712216 0 167300 -16.712486 -16.712486 13.699846 13.743427 13.050003 14.306109 -16.712486 0 167400 -16.712497 -16.712497 0.28748527 0.20267453 0.52687895 0.13290235 -16.712497 0 167500 -16.712497 -16.712497 -0.065883001 -0.062695287 -0.12082625 -0.014127465 -16.712497 0 167600 -16.712497 -16.712497 -0.089916688 -0.02279136 -0.051283074 -0.19567563 -16.712497 0 167700 -16.712497 -16.712497 0.026699453 0.035803043 0.00014461243 0.044150705 -16.712497 0 167800 -16.712497 -16.712497 -0.010968277 -0.019511529 -0.0095265255 -0.0038667749 -16.712497 0 167892 -16.712497 -16.712497 -0.0010676667 -0.00020290662 -0.00015804273 -0.0028420507 -16.712497 0 Loop time of 1.30338 on 1 procs for 630 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7122159742 -16.7124969329 -16.7124969329 Force two-norm initial, final = 0.0863386 1.72765e-06 Force max component initial, final = 0.0807474 1.67178e-06 Final line search alpha, max atom move = 1 1.67178e-06 Iterations, force evaluations = 630 1259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.106 | 1.106 | 1.106 | 0.0 | 84.86 Neigh | 0.010232 | 0.010232 | 0.010232 | 0.0 | 0.79 Comm | 0.041194 | 0.041194 | 0.041194 | 0.0 | 3.16 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.02 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.06 Other | | 0.1449 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63210 ave 63210 max 63210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63210 Ave neighs/atom = 544.914 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 : 167892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167892 -16.706206 -16.706206 52.650824 -51.059804 58.424429 150.58785 -16.706206 0 167900 -16.706446 -16.706446 13.436766 29.09584 -6.0304149 17.244873 -16.706446 0 168000 -16.706547 -16.706547 0.64134862 1.1514691 1.2015824 -0.42900566 -16.706547 0 168100 -16.706547 -16.706547 0.0092647018 0.00088789723 0.011018301 0.015887907 -16.706547 0 168200 -16.706547 -16.706547 2.4454342e-05 -0.00041373042 8.1959342e-05 0.00040513411 -16.706547 0 168247 -16.706547 -16.706547 -4.7086918e-08 -6.1848108e-07 1.3872583e-06 -9.1003797e-07 -16.706547 0 Loop time of 0.597479 on 1 procs for 355 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 = -16.7062058087 -16.7065472783 -16.7065472783 Force two-norm initial, final = 0.104974 4.41687e-08 Force max component initial, final = 0.088605 1.02957e-08 Final line search alpha, max atom move = 0.5 5.14785e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49049 | 0.49049 | 0.49049 | 0.0 | 82.09 Neigh | 0.01344 | 0.01344 | 0.01344 | 0.0 | 2.25 Comm | 0.025585 | 0.025585 | 0.025585 | 0.0 | 4.28 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.03 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.09 Other | | 0.06723 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 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 : 168247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168247 -16.699194 -16.699194 61.09136 -46.595712 54.468328 175.40146 -16.699194 0 168300 -16.699637 -16.699637 -6.8904868 -9.6728535 -0.38819719 -10.61041 -16.699637 0 168400 -16.69965 -16.69965 0.009609434 0.023826954 0.013562701 -0.0085613534 -16.69965 0 168500 -16.69965 -16.69965 0.001992331 0.0012461149 0.0030673098 0.0016635684 -16.69965 0 168558 -16.69965 -16.69965 0.00022792324 0.00023809764 0.00074814692 -0.00030247485 -16.69965 0 Loop time of 0.965291 on 1 procs for 311 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6991939824 -16.6996496267 -16.6996496267 Force two-norm initial, final = 0.117971 5.10118e-07 Force max component initial, final = 0.10323 4.40393e-07 Final line search alpha, max atom move = 1 4.40393e-07 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79351 | 0.79351 | 0.79351 | 0.0 | 82.20 Neigh | 0.012748 | 0.012748 | 0.012748 | 0.0 | 1.32 Comm | 0.07199 | 0.07199 | 0.07199 | 0.0 | 7.46 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.05 Other | | 0.08642 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168558 -16.692398 -16.692398 61.880468 -39.302965 47.657107 177.28726 -16.692398 0 168600 -16.692831 -16.692831 1.1621458 1.5291688 0.61560717 1.3416614 -16.692831 0 168700 -16.692845 -16.692845 -0.11599621 0.95288089 -1.281776 -0.019093467 -16.692845 0 168800 -16.692845 -16.692845 -0.29007741 -0.0057145456 -0.34463957 -0.51987813 -16.692845 0 168900 -16.692846 -16.692846 -0.11696395 -0.16095145 0.015746357 -0.20568676 -16.692846 0 169000 -16.692846 -16.692846 0.022468088 -0.0083719971 0.020301302 0.055474959 -16.692846 0 169100 -16.692846 -16.692846 0.005255266 0.0063012705 0.0066568392 0.0028076882 -16.692846 0 169200 -16.692846 -16.692846 0.00031221745 0.0031996147 -0.0017781357 -0.00048482664 -16.692846 0 169300 -16.692846 -16.692846 -3.3296901e-05 -9.6362354e-05 -6.0357211e-05 5.6828863e-05 -16.692846 0 169400 -16.692846 -16.692846 -9.3454131e-06 -1.0706685e-05 -1.079232e-05 -6.5372334e-06 -16.692846 0 169500 -16.692846 -16.692846 -2.2580163e-07 -3.3191639e-07 2.7312505e-07 -6.1861355e-07 -16.692846 0 169582 -16.692846 -16.692846 3.9585957e-09 1.804327e-09 9.2276056e-09 8.4385439e-10 -16.692846 0 Loop time of 2.17616 on 1 procs for 1024 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6923980763 -16.6928455368 -16.6928455368 Force two-norm initial, final = 0.116916 5.67537e-12 Force max component initial, final = 0.10437 5.43354e-12 Final line search alpha, max atom move = 1 5.43354e-12 Iterations, force evaluations = 1024 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7755 | 1.7755 | 1.7755 | 0.0 | 81.59 Neigh | 0.013122 | 0.013122 | 0.013122 | 0.0 | 0.60 Comm | 0.095351 | 0.095351 | 0.095351 | 0.0 | 4.38 Output | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.02 Modify | 0.0013433 | 0.0013433 | 0.0013433 | 0.0 | 0.06 Other | | 0.2904 | | | 13.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169582 -16.686426 -16.686426 55.404627 -31.533186 39.925812 157.82126 -16.686426 0 169600 -16.686728 -16.686728 5.9672433 15.886199 -13.753258 15.768789 -16.686728 0 169700 -16.686781 -16.686781 -0.48557064 -1.4763522 1.0779289 -1.0582886 -16.686781 0 169800 -16.686782 -16.686782 0.90102602 1.3741478 -0.086974045 1.4159043 -16.686782 0 169900 -16.686782 -16.686782 -0.087181365 0.20855306 -0.43312457 -0.036972584 -16.686782 0 170000 -16.686782 -16.686782 -0.0049031134 -0.0067192625 0.0035609852 -0.011551063 -16.686782 0 170100 -16.686782 -16.686782 -0.00037994328 -0.00054032533 -0.00029844041 -0.0003010641 -16.686782 0 170200 -16.686782 -16.686782 -2.820381e-08 -4.7947188e-08 -2.2996564e-08 -1.3667679e-08 -16.686782 0 170294 -16.686782 -16.686782 1.8721955e-09 -2.7685702e-09 1.6544042e-09 6.7307525e-09 -16.686782 0 Loop time of 1.52382 on 1 procs for 712 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 = -16.6864257292 -16.6867823607 -16.6867823607 Force two-norm initial, final = 0.103366 4.41959e-12 Force max component initial, final = 0.0929371 3.96343e-12 Final line search alpha, max atom move = 1 3.96343e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2845 | 1.2845 | 1.2845 | 0.0 | 84.30 Neigh | 0.019508 | 0.019508 | 0.019508 | 0.0 | 1.28 Comm | 0.070847 | 0.070847 | 0.070847 | 0.0 | 4.65 Output | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.02 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.06 Other | | 0.1477 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170294 -16.681584 -16.681584 46.243195 -23.224269 31.492129 130.46172 -16.681584 0 170300 -16.681749 -16.681749 -0.92526339 -10.931644 18.557063 -10.401209 -16.681749 0 170400 -16.681825 -16.681825 -0.17916845 -0.27075046 -0.6023113 0.3355564 -16.681825 0 170500 -16.681825 -16.681825 -0.012267219 -0.043093297 0.068602267 -0.062310627 -16.681825 0 170600 -16.681825 -16.681825 -0.00091906906 -0.0052730444 0.00089105109 0.0016247862 -16.681825 0 170700 -16.681825 -16.681825 0.0024787272 0.0026585185 0.0023364844 0.0024411788 -16.681825 0 170710 -16.681825 -16.681825 0.00046946558 0.00067008324 0.0011582273 -0.00041991381 -16.681825 0 Loop time of 0.778308 on 1 procs for 416 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6815837839 -16.6818250606 -16.6818250606 Force two-norm initial, final = 0.0848412 8.41237e-07 Force max component initial, final = 0.0768462 6.82368e-07 Final line search alpha, max atom move = 1 6.82368e-07 Iterations, force evaluations = 416 831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64946 | 0.64946 | 0.64946 | 0.0 | 83.45 Neigh | 0.01105 | 0.01105 | 0.01105 | 0.0 | 1.42 Comm | 0.027764 | 0.027764 | 0.027764 | 0.0 | 3.57 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.03 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.07 Other | | 0.08925 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63098 ave 63098 max 63098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63098 Ave neighs/atom = 543.948 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 : 170710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170710 -16.678041 -16.678041 33.360253 -17.685352 22.396088 95.370021 -16.678041 0 170800 -16.678172 -16.678172 -0.81994853 -2.2924379 -3.7698307 3.602423 -16.678172 0 170900 -16.678173 -16.678173 -0.089313757 0.011391536 -0.051609273 -0.22772353 -16.678173 0 171000 -16.678173 -16.678173 -7.2483245e-05 -7.5838058e-05 -8.0363993e-05 -6.1247683e-05 -16.678173 0 171079 -16.678173 -16.678173 7.9043961e-08 -2.4896028e-07 2.4606575e-07 2.4002641e-07 -16.678173 0 Loop time of 1.08315 on 1 procs for 369 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 = -16.6780413537 -16.6781725274 -16.6781725274 Force two-norm initial, final = 0.0620256 7.80555e-09 Force max component initial, final = 0.0561889 1.62888e-09 Final line search alpha, max atom move = 0.5 8.14438e-10 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85836 | 0.85836 | 0.85836 | 0.0 | 79.25 Neigh | 0.0039921 | 0.0039921 | 0.0039921 | 0.0 | 0.37 Comm | 0.055661 | 0.055661 | 0.055661 | 0.0 | 5.14 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.05 Other | | 0.1644 | | | 15.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 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 : 171079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171079 -16.675861 -16.675861 20.184049 -11.113833 13.005758 58.660222 -16.675861 0 171100 -16.675907 -16.675907 -9.5113668 -1.7462429 -12.787308 -14.00055 -16.675907 0 171200 -16.675911 -16.675911 0.26466583 0.69112407 0.16450188 -0.061628467 -16.675911 0 171300 -16.675911 -16.675911 -0.0090342132 0.084410648 -0.043899446 -0.067613841 -16.675911 0 171400 -16.675911 -16.675911 -0.012749669 -0.019362572 0.015645566 -0.034532001 -16.675911 0 171500 -16.675911 -16.675911 -0.0034841585 1.7277991e-06 -0.0092816875 -0.0011725156 -16.675911 0 171600 -16.675911 -16.675911 -4.1725819e-06 -4.8364277e-06 -5.1506616e-06 -2.5306564e-06 -16.675911 0 171700 -16.675911 -16.675911 -7.2729786e-07 -6.0405185e-06 3.5151009e-06 3.4352404e-07 -16.675911 0 171800 -16.675911 -16.675911 4.9229496e-08 -5.0565878e-08 1.7698272e-07 2.1271646e-08 -16.675911 0 171809 -16.675911 -16.675911 -1.7446512e-07 -1.053351e-07 -3.6838551e-07 -4.9674758e-08 -16.675911 0 Loop time of 1.8852 on 1 procs for 730 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 = -16.6758609642 -16.6759113557 -16.6759113557 Force two-norm initial, final = 0.0380812 2.31462e-10 Force max component initial, final = 0.0345665 2.17098e-10 Final line search alpha, max atom move = 1 2.17098e-10 Iterations, force evaluations = 730 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5671 | 1.5671 | 1.5671 | 0.0 | 83.13 Neigh | 0.0085306 | 0.0085306 | 0.0085306 | 0.0 | 0.45 Comm | 0.10256 | 0.10256 | 0.10256 | 0.0 | 5.44 Output | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.02 Modify | 0.0014069 | 0.0014069 | 0.0014069 | 0.0 | 0.07 Other | | 0.2052 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63018 ave 63018 max 63018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63018 Ave neighs/atom = 543.259 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 : 171809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171809 -16.675073 -16.675073 7.5188611 -3.9012043 4.8042305 21.653557 -16.675073 0 171900 -16.67508 -16.67508 -0.095865242 -0.17681049 0.014397804 -0.12518304 -16.67508 0 172000 -16.67508 -16.67508 -0.16608198 -0.31535481 -0.049402506 -0.13348862 -16.67508 0 172100 -16.67508 -16.67508 0.02133294 0.0051505775 -0.0018743044 0.060722547 -16.67508 0 172200 -16.67508 -16.67508 -0.0047273204 -0.0023305464 -0.0035203908 -0.0083310239 -16.67508 0 172202 -16.67508 -16.67508 0.0010888051 0.0014301433 0.0013534567 0.00048281524 -16.67508 0 Loop time of 1.33123 on 1 procs for 393 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 = -16.6750733938 -16.6750803961 -16.6750803961 Force two-norm initial, final = 0.0140413 1.39628e-06 Force max component initial, final = 0.0127611 8.42863e-07 Final line search alpha, max atom move = 1 8.42863e-07 Iterations, force evaluations = 393 785 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0475 | 1.0475 | 1.0475 | 0.0 | 78.69 Neigh | 0.0020673 | 0.0020673 | 0.0020673 | 0.0 | 0.16 Comm | 0.071631 | 0.071631 | 0.071631 | 0.0 | 5.38 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.05 Other | | 0.2092 | | | 15.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 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 : 172202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172202 -16.675677 -16.675677 -5.8609189 1.8637301 -3.5342724 -15.912214 -16.675677 0 172300 -16.67568 -16.67568 -0.37379628 -0.67135287 -0.20180354 -0.24823244 -16.67568 0 172400 -16.67568 -16.67568 -0.040825684 -0.12379882 0.1327188 -0.13139704 -16.67568 0 172500 -16.67568 -16.67568 -0.0087363275 -0.015800404 -0.0065405586 -0.0038680204 -16.67568 0 172600 -16.67568 -16.67568 0.00043527226 0.001211493 -0.00069160246 0.00078592625 -16.67568 0 172700 -16.67568 -16.67568 -0.0012113428 -0.0017351733 -0.0013146324 -0.00058422282 -16.67568 0 172786 -16.67568 -16.67568 -1.1026299e-05 -2.8029684e-05 1.1980669e-05 -1.7029883e-05 -16.67568 0 Loop time of 1.41248 on 1 procs for 584 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 = -16.675676629 -16.6756801027 -16.6756801027 Force two-norm initial, final = 0.0101636 2.15659e-08 Force max component initial, final = 0.00937789 1.65188e-08 Final line search alpha, max atom move = 1 1.65188e-08 Iterations, force evaluations = 584 1167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1685 | 1.1685 | 1.1685 | 0.0 | 82.73 Neigh | 0.0021098 | 0.0021098 | 0.0021098 | 0.0 | 0.15 Comm | 0.088234 | 0.088234 | 0.088234 | 0.0 | 6.25 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.02 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.06 Other | | 0.1526 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 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 : 172786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172786 -16.677675 -16.677675 -16.115057 10.101959 -9.3805569 -49.066574 -16.677675 0 172800 -16.677708 -16.677708 2.9283594 8.576864 0.59468647 -0.38647232 -16.677708 0 172900 -16.677713 -16.677713 -0.22784291 -0.32811972 0.0054736282 -0.36088265 -16.677713 0 173000 -16.677713 -16.677713 -0.014593944 -0.011911371 -0.013826676 -0.018043785 -16.677713 0 173100 -16.677713 -16.677713 -0.0058047731 -0.0093224476 -0.0049407164 -0.0031511552 -16.677713 0 173160 -16.677713 -16.677713 0.0095128899 0.0021145669 0.017360346 0.0090637569 -16.677713 0 Loop time of 0.73413 on 1 procs for 374 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 = -16.6776751005 -16.67771296 -16.67771296 Force two-norm initial, final = 0.0318198 1.1811e-05 Force max component initial, final = 0.0289166 1.02302e-05 Final line search alpha, max atom move = 1 1.02302e-05 Iterations, force evaluations = 374 747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59576 | 0.59576 | 0.59576 | 0.0 | 81.15 Neigh | 0.018911 | 0.018911 | 0.018911 | 0.0 | 2.58 Comm | 0.026103 | 0.026103 | 0.026103 | 0.0 | 3.56 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.08 Other | | 0.0926 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173160 -16.681048 -16.681048 -29.604021 16.042342 -20.194947 -84.659459 -16.681048 0 173200 -16.681153 -16.681153 -3.5645638 3.8596473 -16.142679 1.5893401 -16.681153 0 173300 -16.681158 -16.681158 -0.51076841 0.055581564 -1.4069287 -0.18095807 -16.681158 0 173400 -16.681158 -16.681158 0.18711862 0.037295853 0.25534022 0.26871979 -16.681158 0 173500 -16.681158 -16.681158 -0.00086695825 -0.0016632198 0.0012915379 -0.0022291929 -16.681158 0 173587 -16.681158 -16.681158 -0.00040088093 -0.00027927206 -0.00030202491 -0.00062134581 -16.681158 0 Loop time of 1.42497 on 1 procs for 427 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 = -16.6810479158 -16.6811579633 -16.6811579633 Force two-norm initial, final = 0.0550477 5.07671e-07 Force max component initial, final = 0.0498883 3.66153e-07 Final line search alpha, max atom move = 1 3.66153e-07 Iterations, force evaluations = 427 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2236 | 1.2236 | 1.2236 | 0.0 | 85.87 Neigh | 0.01202 | 0.01202 | 0.01202 | 0.0 | 0.84 Comm | 0.041147 | 0.041147 | 0.041147 | 0.0 | 2.89 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.04 Other | | 0.1474 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62986 ave 62986 max 62986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62986 Ave neighs/atom = 542.983 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 : 173587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173587 -16.685715 -16.685715 -39.699605 21.312902 -26.541896 -113.86982 -16.685715 0 173600 -16.685885 -16.685885 0.77675286 -17.630619 23.038525 -3.0776474 -16.685885 0 173700 -16.685921 -16.685921 -0.06772424 -0.40983569 -0.1569173 0.36358027 -16.685921 0 173800 -16.685921 -16.685921 -0.099347581 -0.023013776 -0.22618353 -0.048845437 -16.685921 0 173900 -16.685921 -16.685921 -0.038899782 0.026168881 -0.073870881 -0.068997346 -16.685921 0 174000 -16.685921 -16.685921 -0.0023905929 0.00643772 -0.0029677658 -0.010641733 -16.685921 0 174100 -16.685921 -16.685921 4.5239608e-05 0.00010158031 -3.7169362e-05 7.130788e-05 -16.685921 0 174200 -16.685921 -16.685921 -3.7381655e-05 -3.5149534e-05 -6.1238093e-05 -1.5757339e-05 -16.685921 0 174293 -16.685921 -16.685921 -1.267722e-09 3.4594219e-08 3.266542e-11 -3.843005e-08 -16.685921 0 Loop time of 1.57176 on 1 procs for 706 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6857145548 -16.6859208419 -16.6859208419 Force two-norm initial, final = 0.0740416 2.26979e-10 Force max component initial, final = 0.0670907 5.18825e-11 Final line search alpha, max atom move = 0.5 2.59412e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2954 | 1.2954 | 1.2954 | 0.0 | 82.42 Neigh | 0.024932 | 0.024932 | 0.024932 | 0.0 | 1.59 Comm | 0.078556 | 0.078556 | 0.078556 | 0.0 | 5.00 Output | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.02 Modify | 0.0012062 | 0.0012062 | 0.0012062 | 0.0 | 0.08 Other | | 0.1713 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63098 ave 63098 max 63098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63098 Ave neighs/atom = 543.948 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174293 -16.691518 -16.691518 -48.468231 27.435305 -34.033352 -138.80664 -16.691518 0 174300 -16.691734 -16.691734 3.7809164 -0.63185816 8.6016117 3.3729958 -16.691734 0 174400 -16.691832 -16.691832 0.69965423 4.0990887 -2.6883393 0.68821321 -16.691832 0 174500 -16.691832 -16.691832 -0.028442738 -0.054818256 -0.0079897886 -0.022520169 -16.691832 0 174600 -16.691832 -16.691832 -0.0026240747 -0.0041637659 0.00098373243 -0.0046921906 -16.691832 0 174631 -16.691832 -16.691832 0.00036253641 -0.0010458005 0.0015268726 0.00060653716 -16.691832 0 Loop time of 0.83672 on 1 procs for 338 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 = -16.6915182717 -16.6918320031 -16.6918320031 Force two-norm initial, final = 0.0906631 1.15876e-06 Force max component initial, final = 0.0817657 8.99227e-07 Final line search alpha, max atom move = 1 8.99227e-07 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64619 | 0.64619 | 0.64619 | 0.0 | 77.23 Neigh | 0.055203 | 0.055203 | 0.055203 | 0.0 | 6.60 Comm | 0.029831 | 0.029831 | 0.029831 | 0.0 | 3.57 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.05 Other | | 0.1049 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63066 ave 63066 max 63066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63066 Ave neighs/atom = 543.672 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 : 174631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174631 -16.698173 -16.698173 -54.609646 32.974934 -41.28887 -155.515 -16.698173 0 174700 -16.698572 -16.698572 0.2363929 -6.2081906 -2.4178351 9.3352045 -16.698572 0 174800 -16.698577 -16.698577 -1.1160074 -1.2230194 -1.3771138 -0.7478891 -16.698577 0 174900 -16.698577 -16.698577 -0.0050166312 -0.0016936997 -0.0063288746 -0.0070273194 -16.698577 0 175000 -16.698577 -16.698577 -0.00110417 -0.00068016474 -0.0015103279 -0.0011220173 -16.698577 0 175032 -16.698577 -16.698577 -0.00011976729 0.00030767752 -0.00056905639 -9.7922999e-05 -16.698577 0 Loop time of 0.869635 on 1 procs for 401 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 = -16.6981727709 -16.6985769933 -16.6985769933 Force two-norm initial, final = 0.102302 4.32266e-07 Force max component initial, final = 0.0915839 3.35045e-07 Final line search alpha, max atom move = 1 3.35045e-07 Iterations, force evaluations = 401 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71668 | 0.71668 | 0.71668 | 0.0 | 82.41 Neigh | 0.033691 | 0.033691 | 0.033691 | 0.0 | 3.87 Comm | 0.033088 | 0.033088 | 0.033088 | 0.0 | 3.80 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.09 Other | | 0.08521 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63066 ave 63066 max 63066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63066 Ave neighs/atom = 543.672 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 : 175032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175032 -16.705128 -16.705128 -55.563859 39.635034 -47.470445 -158.85617 -16.705128 0 175100 -16.705547 -16.705547 0.49095057 5.1633984 -2.2815984 -1.4089483 -16.705547 0 175200 -16.705555 -16.705555 -0.27184162 -0.55192967 -0.11455185 -0.14904333 -16.705555 0 175300 -16.705555 -16.705555 -0.43936221 -0.24412417 -0.40399854 -0.66996391 -16.705555 0 175400 -16.705555 -16.705555 0.038633714 -0.30676303 0.30573263 0.11693154 -16.705555 0 175500 -16.705555 -16.705555 0.0036780839 0.0042194152 0.0040508043 0.0027640323 -16.705555 0 175600 -16.705555 -16.705555 0.00013803338 -7.8363949e-05 0.00020557938 0.0002868847 -16.705555 0 175700 -16.705555 -16.705555 1.0188743e-06 1.1703531e-06 -1.023803e-06 2.9100729e-06 -16.705555 0 175736 -16.705555 -16.705555 1.1275634e-08 1.3300224e-07 -1.5000417e-07 5.0828833e-08 -16.705555 0 Loop time of 1.4382 on 1 procs for 704 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 = -16.7051284197 -16.7055551112 -16.7055551112 Force two-norm initial, final = 0.106064 1.28679e-10 Force max component initial, final = 0.0935242 8.82958e-11 Final line search alpha, max atom move = 1 8.82958e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1738 | 1.1738 | 1.1738 | 0.0 | 81.61 Neigh | 0.016859 | 0.016859 | 0.016859 | 0.0 | 1.17 Comm | 0.050503 | 0.050503 | 0.050503 | 0.0 | 3.51 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.02 Modify | 0.0010562 | 0.0010562 | 0.0010562 | 0.0 | 0.07 Other | | 0.1957 | | | 13.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63066 ave 63066 max 63066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63066 Ave neighs/atom = 543.672 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 : 175736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175736 -16.711452 -16.711452 -49.141673 45.709622 -51.513823 -141.62082 -16.711452 0 175800 -16.711787 -16.711787 -1.5282147 -5.3383918 -1.7561191 2.5098667 -16.711787 0 175900 -16.711798 -16.711798 -0.36385247 0.041953581 -0.23115464 -0.90235634 -16.711798 0 176000 -16.711798 -16.711798 -0.08527468 0.010006053 -0.063576776 -0.20225332 -16.711798 0 176100 -16.711798 -16.711798 0.11648164 0.078117938 0.10157258 0.16975441 -16.711798 0 176200 -16.711798 -16.711798 -0.015018721 -0.022308908 -0.013545942 -0.0092013129 -16.711798 0 176300 -16.711798 -16.711798 0.00015710296 -0.000947604 0.00014932335 0.0012695895 -16.711798 0 176317 -16.711798 -16.711798 0.00022668871 0.00040139989 0.0001527255 0.00012594075 -16.711798 0 Loop time of 1.07821 on 1 procs for 581 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 = -16.7114517992 -16.711797935 -16.711797935 Force two-norm initial, final = 0.0976877 3.0037e-07 Force max component initial, final = 0.0833532 2.36144e-07 Final line search alpha, max atom move = 1 2.36144e-07 Iterations, force evaluations = 581 1161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90141 | 0.90141 | 0.90141 | 0.0 | 83.60 Neigh | 0.012565 | 0.012565 | 0.012565 | 0.0 | 1.17 Comm | 0.038464 | 0.038464 | 0.038464 | 0.0 | 3.57 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.08 Other | | 0.1248 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176317 -16.715798 -16.715798 -32.200018 50.162945 -53.096845 -93.666154 -16.715798 0 176400 -16.715954 -16.715954 2.0682562 -2.0106348 1.0916978 7.1237057 -16.715954 0 176500 -16.715957 -16.715957 -1.1324237 -1.9639156 -0.14484745 -1.288508 -16.715957 0 176600 -16.715957 -16.715957 -0.0016736294 -0.01580318 0.041237396 -0.030455105 -16.715957 0 176700 -16.715957 -16.715957 0.015415973 0.024763321 0.011571243 0.0099133538 -16.715957 0 Loop time of 0.652901 on 1 procs for 383 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7157980368 -16.7159568908 -16.7159568908 Force two-norm initial, final = 0.0729871 1.72341e-05 Force max component initial, final = 0.0551149 1.45658e-05 Final line search alpha, max atom move = 1 1.45658e-05 Iterations, force evaluations = 383 765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53792 | 0.53792 | 0.53792 | 0.0 | 82.39 Neigh | 0.012029 | 0.012029 | 0.012029 | 0.0 | 1.84 Comm | 0.028187 | 0.028187 | 0.028187 | 0.0 | 4.32 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.09 Other | | 0.07404 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 176700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176700 -16.716574 -16.716574 -4.4015186 53.067911 -49.792682 -16.479785 -16.716574 0 176800 -16.716584 -16.716584 0.12094198 0.14275711 0.1328295 0.08723932 -16.716584 0 176900 -16.716584 -16.716584 -0.020273364 -0.05604161 -0.012644291 0.0078658073 -16.716584 0 177000 -16.716584 -16.716584 0.017126105 0.013029888 0.017382854 0.020965573 -16.716584 0 177098 -16.716584 -16.716584 -0.0036387966 -0.00076083236 -0.0055142956 -0.0046412618 -16.716584 0 Loop time of 0.855387 on 1 procs for 398 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7165742327 -16.7165842754 -16.7165842754 Force two-norm initial, final = 0.044048 4.49558e-06 Force max component initial, final = 0.0312212 3.24469e-06 Final line search alpha, max atom move = 1 3.24469e-06 Iterations, force evaluations = 398 795 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67187 | 0.67187 | 0.67187 | 0.0 | 78.55 Neigh | 0.002001 | 0.002001 | 0.002001 | 0.0 | 0.23 Comm | 0.042329 | 0.042329 | 0.042329 | 0.0 | 4.95 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.07 Other | | 0.1384 | | | 16.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63114 ave 63114 max 63114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63114 Ave neighs/atom = 544.086 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177098 -16.712661 -16.712661 33.282161 51.37541 -41.331896 89.802969 -16.712661 0 177100 -16.712673 -16.712673 3.7314521 3.2812076 21.903886 -13.990738 -16.712673 0 177200 -16.712789 -16.712789 0.2746091 0.19299639 0.52184104 0.10898986 -16.712789 0 177300 -16.712789 -16.712789 0.052153405 0.063296002 0.064304689 0.028859525 -16.712789 0 177400 -16.712789 -16.712789 0.0019074487 0.0013410713 0.00098324349 0.0033980312 -16.712789 0 177500 -16.712789 -16.712789 9.116124e-06 -7.0301699e-05 -8.6113512e-06 0.00010626142 -16.712789 0 177600 -16.712789 -16.712789 3.4226419e-08 1.4483285e-07 -3.0150197e-07 2.5934838e-07 -16.712789 0 177673 -16.712789 -16.712789 -1.1120566e-09 -1.0485624e-09 2.2940447e-09 -4.5816521e-09 -16.712789 0 Loop time of 1.35394 on 1 procs for 575 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 = -16.7126606523 -16.7127889693 -16.7127889693 Force two-norm initial, final = 0.0684781 3.77107e-12 Force max component initial, final = 0.0528323 2.69535e-12 Final line search alpha, max atom move = 1 2.69535e-12 Iterations, force evaluations = 575 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0923 | 1.0923 | 1.0923 | 0.0 | 80.67 Neigh | 0.0093582 | 0.0093582 | 0.0093582 | 0.0 | 0.69 Comm | 0.050732 | 0.050732 | 0.050732 | 0.0 | 3.75 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.02 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.06 Other | | 0.2006 | | | 14.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 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 : 177673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177673 -16.704221 -16.704221 71.811154 43.901419 -29.478779 201.01082 -16.704221 0 177700 -16.704764 -16.704764 -6.8257873 7.6993317 -15.126538 -13.050156 -16.704764 0 177800 -16.704812 -16.704812 0.68162153 0.24160471 1.3266025 0.47665732 -16.704812 0 177900 -16.704814 -16.704814 5.6034332e-05 0.70088861 -0.55908941 -0.1416311 -16.704814 0 178000 -16.704814 -16.704814 -0.016891896 0.039449986 -0.19948737 0.10936169 -16.704814 0 178100 -16.704814 -16.704814 -0.0067974819 0.028193411 -0.032090787 -0.01649507 -16.704814 0 178200 -16.704814 -16.704814 -4.3649419e-05 2.6951729e-05 -0.0001094018 -4.8498186e-05 -16.704814 0 178300 -16.704814 -16.704814 -3.5941992e-07 -5.9850082e-07 -6.6536248e-07 1.8560354e-07 -16.704814 0 178379 -16.704814 -16.704814 5.5054911e-11 -7.4966773e-10 7.2098669e-10 1.9384578e-10 -16.704814 0 Loop time of 1.74884 on 1 procs for 706 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7042207645 -16.7048139042 -16.7048139042 Force two-norm initial, final = 0.130038 2.60321e-11 Force max component initial, final = 0.118275 6.58721e-12 Final line search alpha, max atom move = 0.5 3.2936e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4528 | 1.4528 | 1.4528 | 0.0 | 83.07 Neigh | 0.029684 | 0.029684 | 0.029684 | 0.0 | 1.70 Comm | 0.064818 | 0.064818 | 0.064818 | 0.0 | 3.71 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.00097132 | 0.00097132 | 0.00097132 | 0.0 | 0.06 Other | | 0.2004 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63114 ave 63114 max 63114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63114 Ave neighs/atom = 544.086 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 : 178379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178379 -16.692752 -16.692752 102.16965 32.893393 -17.138328 290.75388 -16.692752 0 178400 -16.693799 -16.693799 -29.470127 -2.4952407 -2.7032687 -83.211871 -16.693799 0 178500 -16.693919 -16.693919 1.9790781 1.7077895 2.2729005 1.9565443 -16.693919 0 178600 -16.693921 -16.693921 -0.11279897 -0.15012252 -0.1047624 -0.083511993 -16.693921 0 178700 -16.693921 -16.693921 -0.013618621 -0.021512017 -0.016130426 -0.0032134196 -16.693921 0 178800 -16.693921 -16.693921 0.0043945823 0.0028365632 0.0032916182 0.0070555655 -16.693921 0 178900 -16.693921 -16.693921 -0.00035849665 0.0009427369 0.0002805258 -0.0022987527 -16.693921 0 179000 -16.693921 -16.693921 -6.4014695e-05 -0.00011328039 -0.00012955912 5.0795425e-05 -16.693921 0 179085 -16.693921 -16.693921 8.1222406e-07 1.1439595e-06 2.9860928e-07 9.9410342e-07 -16.693921 0 Loop time of 1.13237 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6927520305 -16.6939208567 -16.6939208567 Force two-norm initial, final = 0.183704 1.14508e-08 Force max component initial, final = 0.171134 2.21597e-09 Final line search alpha, max atom move = 0.5 1.10799e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93213 | 0.93213 | 0.93213 | 0.0 | 82.32 Neigh | 0.03187 | 0.03187 | 0.03187 | 0.0 | 2.81 Comm | 0.044898 | 0.044898 | 0.044898 | 0.0 | 3.96 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.02 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.08 Other | | 0.1223 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63090 ave 63090 max 63090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63090 Ave neighs/atom = 543.879 Neighbor list builds = 25 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179085 -16.680124 -16.680124 116.18326 17.097996 -8.8268835 340.27867 -16.680124 0 179100 -16.681437 -16.681437 -39.816199 -40.126877 -6.6670503 -72.654671 -16.681437 0 179200 -16.681659 -16.681659 -0.65564457 0.5352466 0.16754899 -2.6697293 -16.681659 0 179300 -16.681661 -16.681661 0.056728595 0.050356333 -0.27059976 0.39042921 -16.681661 0 179400 -16.681661 -16.681661 0.034306814 0.033027326 0.0094723082 0.060420807 -16.681661 0 179500 -16.681661 -16.681661 0.00039045655 0.00050444351 0.00026695331 0.00039997283 -16.681661 0 179600 -16.681661 -16.681661 1.302024e-05 1.0008103e-05 8.3513946e-06 2.0701222e-05 -16.681661 0 179700 -16.681661 -16.681661 6.7574396e-07 1.1402963e-07 2.2447744e-07 1.6887248e-06 -16.681661 0 179800 -16.681661 -16.681661 -2.1987396e-08 -1.0562577e-08 1.4304395e-08 -6.9704006e-08 -16.681661 0 179874 -16.681661 -16.681661 -3.2106798e-10 7.7592743e-10 -1.0583418e-09 -6.8078961e-10 -16.681661 0 Loop time of 1.73735 on 1 procs for 789 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 = -16.680124208 -16.6816611519 -16.6816611519 Force two-norm initial, final = 0.213608 1.83837e-12 Force max component initial, final = 0.200376 6.23532e-13 Final line search alpha, max atom move = 1 6.23532e-13 Iterations, force evaluations = 789 1577 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4423 | 1.4423 | 1.4423 | 0.0 | 83.02 Neigh | 0.029972 | 0.029972 | 0.029972 | 0.0 | 1.73 Comm | 0.052254 | 0.052254 | 0.052254 | 0.0 | 3.01 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.0011215 | 0.0011215 | 0.0011215 | 0.0 | 0.06 Other | | 0.2115 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 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 : 179874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179874 -16.667698 -16.667698 118.65879 3.6994909 -2.5662856 354.84316 -16.667698 0 179900 -16.669215 -16.669215 -6.0858308 -7.6820296 -23.083655 12.508192 -16.669215 0 180000 -16.669317 -16.669317 -0.82093058 0.40257648 -1.9564549 -0.90891328 -16.669317 0 180100 -16.669319 -16.669319 0.044967731 -0.8651393 0.51716424 0.48287826 -16.669319 0 180200 -16.669319 -16.669319 0.54432796 -0.13783855 0.42023179 1.3505906 -16.669319 0 180300 -16.669319 -16.669319 0.019110155 0.013066407 0.025176242 0.019087816 -16.669319 0 180327 -16.669319 -16.669319 -0.0033239001 -0.0020580641 -0.0037777905 -0.0041358457 -16.669319 0 Loop time of 0.726716 on 1 procs for 453 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 = -16.6676975988 -16.6693192292 -16.6693192292 Force two-norm initial, final = 0.222167 7.36903e-06 Force max component initial, final = 0.209065 2.43657e-06 Final line search alpha, max atom move = 1 2.43657e-06 Iterations, force evaluations = 453 905 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59584 | 0.59584 | 0.59584 | 0.0 | 81.99 Neigh | 0.024636 | 0.024636 | 0.024636 | 0.0 | 3.39 Comm | 0.028889 | 0.028889 | 0.028889 | 0.0 | 3.98 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.07 Other | | 0.07667 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 19 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180327 -16.656218 -16.656218 113.37497 -5.1053033 1.9316429 343.29856 -16.656218 0 180400 -16.657704 -16.657704 -1.804798 -5.1331536 1.3709563 -1.6521968 -16.657704 0 180500 -16.657711 -16.657711 -0.61045443 -0.20578853 -0.81183446 -0.81374031 -16.657711 0 180600 -16.657711 -16.657711 -0.018295836 -0.0010850812 0.03551596 -0.089318388 -16.657711 0 180700 -16.657711 -16.657711 0.12671131 0.12619823 0.12855022 0.12538546 -16.657711 0 180800 -16.657711 -16.657711 0.07099632 0.10021205 0.089887419 0.022889493 -16.657711 0 180900 -16.657711 -16.657711 0.012244997 0.020199083 0.026894335 -0.010358428 -16.657711 0 181000 -16.657711 -16.657711 0.0014607417 0.0072638394 0.0051112227 -0.007992837 -16.657711 0 181100 -16.657711 -16.657711 -9.6683046e-05 0.00099282349 0.00053940418 -0.0018222768 -16.657711 0 181134 -16.657711 -16.657711 -0.00021726768 -0.00098116874 -0.00061553721 0.00094490291 -16.657711 0 Loop time of 1.24242 on 1 procs for 807 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 = -16.6562175455 -16.6577114023 -16.6577114023 Force two-norm initial, final = 0.214668 9.52536e-07 Force max component initial, final = 0.202377 5.78797e-07 Final line search alpha, max atom move = 1 5.78797e-07 Iterations, force evaluations = 807 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0325 | 1.0325 | 1.0325 | 0.0 | 83.10 Neigh | 0.028611 | 0.028611 | 0.028611 | 0.0 | 2.30 Comm | 0.049457 | 0.049457 | 0.049457 | 0.0 | 3.98 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.02 Modify | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 0.08 Other | | 0.1307 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 23 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 : 181134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181134 -16.64602 -16.64602 102.47468 -11.279184 3.6896866 315.01354 -16.64602 0 181200 -16.647252 -16.647252 -3.8413487 -13.57852 8.2609875 -6.2065134 -16.647252 0 181300 -16.647273 -16.647273 0.44240328 0.37511808 -0.026515358 0.97860711 -16.647273 0 181400 -16.647273 -16.647273 0.0079272634 -0.013248295 0.029150528 0.0078795569 -16.647273 0 181500 -16.647273 -16.647273 0.00028284649 -0.0028792304 0.0048184421 -0.0010906722 -16.647273 0 181600 -16.647273 -16.647273 -0.0025680456 -0.0036694133 -0.0019008016 -0.0021339218 -16.647273 0 181700 -16.647273 -16.647273 0.00011592063 -3.5070788e-05 -0.00024396596 0.00062679863 -16.647273 0 181800 -16.647273 -16.647273 1.4979826e-05 1.3487098e-05 -2.1765972e-06 3.3628977e-05 -16.647273 0 181835 -16.647273 -16.647273 -1.0564799e-06 -2.8502819e-06 7.2141033e-07 -1.0405682e-06 -16.647273 0 Loop time of 1.12075 on 1 procs for 701 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6460198608 -16.6472729803 -16.6472729803 Force two-norm initial, final = 0.196865 3.42787e-09 Force max component initial, final = 0.185808 1.68226e-09 Final line search alpha, max atom move = 1 1.68226e-09 Iterations, force evaluations = 701 1401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92222 | 0.92222 | 0.92222 | 0.0 | 82.29 Neigh | 0.035444 | 0.035444 | 0.035444 | 0.0 | 3.16 Comm | 0.042615 | 0.042615 | 0.042615 | 0.0 | 3.80 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.02 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.07 Other | | 0.1194 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 29 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181835 -16.637224 -16.637224 90.4208 -12.58145 4.4736278 279.37022 -16.637224 0 181900 -16.638194 -16.638194 -3.8684131 1.6655434 -5.0557459 -8.215037 -16.638194 0 182000 -16.638204 -16.638204 -0.00013843691 0.11421249 -0.19908193 0.08445413 -16.638204 0 182100 -16.638204 -16.638204 -0.13403624 -0.082160955 -0.16911926 -0.1508285 -16.638204 0 182200 -16.638204 -16.638204 0.0011160444 0.0022774376 -0.0031362768 0.0042069725 -16.638204 0 182300 -16.638204 -16.638204 -9.0159578e-05 9.6749964e-05 -0.00062417356 0.00025694486 -16.638204 0 182400 -16.638204 -16.638204 -7.2547724e-06 -4.3172463e-06 -1.362876e-05 -3.8183112e-06 -16.638204 0 182461 -16.638204 -16.638204 -1.2319867e-07 -2.520281e-08 -1.6872093e-07 -1.7567226e-07 -16.638204 0 Loop time of 0.964137 on 1 procs for 626 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 = -16.6372243195 -16.6382040967 -16.6382040967 Force two-norm initial, final = 0.174424 1.48494e-10 Force max component initial, final = 0.164873 1.03673e-10 Final line search alpha, max atom move = 1 1.03673e-10 Iterations, force evaluations = 626 1251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80526 | 0.80526 | 0.80526 | 0.0 | 83.52 Neigh | 0.020439 | 0.020439 | 0.020439 | 0.0 | 2.12 Comm | 0.036793 | 0.036793 | 0.036793 | 0.0 | 3.82 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.03 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.08 Other | | 0.1006 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 17 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 : 182461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182461 -16.629825 -16.629825 75.398481 -16.211247 4.5694103 237.83728 -16.629825 0 182500 -16.630508 -16.630508 -2.103475 19.569724 -0.44108272 -25.439066 -16.630508 0 182600 -16.630542 -16.630542 0.8767165 -0.41693796 0.86310831 2.1839792 -16.630542 0 182700 -16.630542 -16.630542 0.046163068 0.02337922 0.13069184 -0.015581858 -16.630542 0 182800 -16.630542 -16.630542 0.0028122765 0.0066102085 -0.0057847554 0.0076113764 -16.630542 0 182900 -16.630542 -16.630542 0.0010678061 0.00025998301 0.0015721654 0.0013712698 -16.630542 0 183000 -16.630542 -16.630542 2.2448721e-05 -3.0957632e-05 3.8665496e-05 5.9638299e-05 -16.630542 0 183045 -16.630542 -16.630542 4.1376375e-07 5.7043835e-08 -6.3829699e-07 1.8225444e-06 -16.630542 0 Loop time of 1.41966 on 1 procs for 584 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 = -16.6298248227 -16.6305421509 -16.6305421509 Force two-norm initial, final = 0.148599 1.1626e-09 Force max component initial, final = 0.14043 1.07611e-09 Final line search alpha, max atom move = 1 1.07611e-09 Iterations, force evaluations = 584 1167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1349 | 1.1349 | 1.1349 | 0.0 | 79.94 Neigh | 0.029894 | 0.029894 | 0.029894 | 0.0 | 2.11 Comm | 0.065127 | 0.065127 | 0.065127 | 0.0 | 4.59 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.05 Other | | 0.1887 | | | 13.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62898 ave 62898 max 62898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62898 Ave neighs/atom = 542.224 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 : 183045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183045 -16.623765 -16.623765 61.681927 -14.707376 3.7157344 196.03742 -16.623765 0 183100 -16.62425 -16.62425 -3.0210418 -4.4907625 -3.07327 -1.4990927 -16.62425 0 183200 -16.624258 -16.624258 -0.010683088 -0.32426576 0.2828836 0.0093328988 -16.624258 0 183300 -16.624258 -16.624258 0.0072741822 0.0041858103 0.0079535403 0.0096831961 -16.624258 0 183400 -16.624258 -16.624258 0.0088135419 0.0088254294 0.0090799611 0.0085352353 -16.624258 0 183500 -16.624258 -16.624258 -7.6843255e-05 5.4557037e-05 -6.1763133e-05 -0.00022332367 -16.624258 0 183532 -16.624258 -16.624258 -5.5696444e-05 -0.00020785752 -5.9116359e-06 4.6679827e-05 -16.624258 0 Loop time of 0.783006 on 1 procs for 487 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6237647034 -16.6242580962 -16.6242580962 Force two-norm initial, final = 0.122473 1.43318e-07 Force max component initial, final = 0.115798 1.22828e-07 Final line search alpha, max atom move = 1 1.22828e-07 Iterations, force evaluations = 487 973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64803 | 0.64803 | 0.64803 | 0.0 | 82.76 Neigh | 0.015914 | 0.015914 | 0.015914 | 0.0 | 2.03 Comm | 0.032897 | 0.032897 | 0.032897 | 0.0 | 4.20 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.09 Other | | 0.08527 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183532 -16.618988 -16.618988 47.296649 -14.185267 2.3803886 153.69483 -16.618988 0 183600 -16.619293 -16.619293 -3.7059802 -4.2051624 -3.6785633 -3.234215 -16.619293 0 183700 -16.619297 -16.619297 -0.63657288 -1.0760352 -0.35625949 -0.47742397 -16.619297 0 183800 -16.619298 -16.619298 -0.46912806 -0.37113101 -0.5685783 -0.46767488 -16.619298 0 183900 -16.619298 -16.619298 0.31421104 0.34504518 0.91623837 -0.31865043 -16.619298 0 184000 -16.619298 -16.619298 -0.00055336499 -0.00026714318 -0.00096078037 -0.00043217141 -16.619298 0 184060 -16.619298 -16.619298 -1.5977681e-07 2.673293e-06 -4.9427034e-06 1.7900799e-06 -16.619298 0 Loop time of 0.883653 on 1 procs for 528 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 = -16.6189879649 -16.6192981885 -16.6192981885 Force two-norm initial, final = 0.0961592 8.60544e-09 Force max component initial, final = 0.0908189 2.9214e-09 Final line search alpha, max atom move = 1 2.9214e-09 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7452 | 0.7452 | 0.7452 | 0.0 | 84.33 Neigh | 0.0086927 | 0.0086927 | 0.0086927 | 0.0 | 0.98 Comm | 0.033377 | 0.033377 | 0.033377 | 0.0 | 3.78 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.09 Other | | 0.09545 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 184060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184060 -16.615442 -16.615442 35.551197 -10.499823 2.2779705 114.87544 -16.615442 0 184100 -16.615609 -16.615609 -1.1644043 10.884174 -9.1148138 -5.2625729 -16.615609 0 184200 -16.615616 -16.615616 -0.34612249 -0.5867535 -0.40955484 -0.042059123 -16.615616 0 184300 -16.615616 -16.615616 0.001905566 0.065709744 -0.024376378 -0.035616669 -16.615616 0 184366 -16.615616 -16.615616 0.0019848454 0.0016963446 -0.00070477627 0.0049629678 -16.615616 0 Loop time of 0.513451 on 1 procs for 306 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 = -16.6154419774 -16.6156164252 -16.6156164252 Force two-norm initial, final = 0.0718064 3.97863e-06 Force max component initial, final = 0.0678995 2.93347e-06 Final line search alpha, max atom move = 1 2.93347e-06 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42947 | 0.42947 | 0.42947 | 0.0 | 83.64 Neigh | 0.011838 | 0.011838 | 0.011838 | 0.0 | 2.31 Comm | 0.018648 | 0.018648 | 0.018648 | 0.0 | 3.63 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.06 Other | | 0.05308 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 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 : 184366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184366 -16.613076 -16.613076 23.71652 -7.5281015 2.0941432 76.583519 -16.613076 0 184400 -16.613152 -16.613152 -1.0353935 -0.19186392 -0.39681002 -2.5175066 -16.613152 0 184500 -16.613155 -16.613155 0.23224222 0.019195487 0.35259713 0.32493404 -16.613155 0 184600 -16.613155 -16.613155 0.12439664 0.28359347 -0.064896289 0.15449273 -16.613155 0 184700 -16.613155 -16.613155 0.014634366 -0.0048935437 0.017357116 0.031439526 -16.613155 0 184800 -16.613155 -16.613155 -0.00065297099 -0.00033147517 -0.0011560293 -0.0004714085 -16.613155 0 184900 -16.613155 -16.613155 4.8623179e-07 -1.8060581e-06 1.7201741e-06 1.5445794e-06 -16.613155 0 185000 -16.613155 -16.613155 5.5749402e-09 6.6823069e-09 5.640254e-09 4.4022597e-09 -16.613155 0 185032 -16.613155 -16.613155 1.2589811e-10 -1.7756213e-10 4.2107911e-11 5.1314854e-10 -16.613155 0 Loop time of 1.08395 on 1 procs for 666 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6130764703 -16.6131550074 -16.6131550074 Force two-norm initial, final = 0.0478821 5.4438e-13 Force max component initial, final = 0.0452761 3.03374e-13 Final line search alpha, max atom move = 1 3.03374e-13 Iterations, force evaluations = 666 1331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90809 | 0.90809 | 0.90809 | 0.0 | 83.78 Neigh | 0.0040684 | 0.0040684 | 0.0040684 | 0.0 | 0.38 Comm | 0.041896 | 0.041896 | 0.041896 | 0.0 | 3.87 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.02 Modify | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.08 Other | | 0.1288 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62986 ave 62986 max 62986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62986 Ave neighs/atom = 542.983 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 : 185032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185032 -16.611859 -16.611859 11.920267 -3.2643562 0.44139553 38.583761 -16.611859 0 185100 -16.611879 -16.611879 0.17612642 0.087707479 0.61083115 -0.17015937 -16.611879 0 185200 -16.611879 -16.611879 -0.0060941835 0.016546221 -0.0074220833 -0.027406688 -16.611879 0 185300 -16.611879 -16.611879 -0.00052153624 -0.00099273953 -0.00044784241 -0.00012402678 -16.611879 0 185394 -16.611879 -16.611879 -2.3294085e-09 5.4715801e-08 1.5215558e-07 -2.1385961e-07 -16.611879 0 Loop time of 0.633265 on 1 procs for 362 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6118586257 -16.6118794667 -16.6118794667 Force two-norm initial, final = 0.0241253 1.663e-09 Force max component initial, final = 0.022814 3.25058e-10 Final line search alpha, max atom move = 0.5 1.62529e-10 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53689 | 0.53689 | 0.53689 | 0.0 | 84.78 Neigh | 0.0044301 | 0.0044301 | 0.0044301 | 0.0 | 0.70 Comm | 0.024431 | 0.024431 | 0.024431 | 0.0 | 3.86 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.03 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.08 Other | | 0.06683 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 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 : 185394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185394 -16.611784 -16.611784 1.8614888 1.0385088 0.4362418 4.1097159 -16.611784 0 185400 -16.611784 -16.611784 0.25719479 0.21939514 0.21917747 0.33301175 -16.611784 0 185500 -16.611784 -16.611784 0.0057843559 -0.013091942 0.019986569 0.01045844 -16.611784 0 185551 -16.611784 -16.611784 -2.5876821e-05 -6.4592679e-06 0.0002226554 -0.00029382659 -16.611784 0 Loop time of 0.297211 on 1 procs for 157 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.611784141 -16.6117843191 -16.6117843191 Force two-norm initial, final = 0.00260211 2.19803e-07 Force max component initial, final = 0.0024302 1.73749e-07 Final line search alpha, max atom move = 1 1.73749e-07 Iterations, force evaluations = 157 314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25646 | 0.25646 | 0.25646 | 0.0 | 86.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010681 | 0.010681 | 0.010681 | 0.0 | 3.59 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.07 Other | | 0.02978 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 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 : 185551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185551 -16.612843 -16.612843 -9.9219826 2.6759009 -0.39610638 -32.045742 -16.612843 0 185600 -16.612857 -16.612857 0.16728082 1.0508622 -0.39873679 -0.15028296 -16.612857 0 185700 -16.612857 -16.612857 -0.077170076 0.16139536 -0.29938421 -0.093521372 -16.612857 0 185800 -16.612858 -16.612858 0.002654429 0.073133328 0.090545409 -0.15571545 -16.612858 0 185900 -16.612858 -16.612858 1.2712356e-05 -0.029468985 0.034977407 -0.0054702857 -16.612858 0 186000 -16.612858 -16.612858 0.00088463169 0.00047377717 0.00091611857 0.0012639993 -16.612858 0 186026 -16.612858 -16.612858 -0.00015490001 -0.00035767968 -0.00025092088 0.00014390053 -16.612858 0 Loop time of 0.824496 on 1 procs for 475 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 = -16.6128430394 -16.6128575051 -16.6128575051 Force two-norm initial, final = 0.0199978 2.93912e-07 Force max component initial, final = 0.0189499 2.11495e-07 Final line search alpha, max atom move = 1 2.11495e-07 Iterations, force evaluations = 475 949 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69577 | 0.69577 | 0.69577 | 0.0 | 84.39 Neigh | 0.0041049 | 0.0041049 | 0.0041049 | 0.0 | 0.50 Comm | 0.027785 | 0.027785 | 0.027785 | 0.0 | 3.37 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.07 Other | | 0.09613 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186026 -16.615045 -16.615045 -20.574365 6.4653618 -1.840198 -66.348258 -16.615045 0 186100 -16.615106 -16.615106 -0.65561289 3.1924568 -0.90002142 -4.2592741 -16.615106 0 186200 -16.615109 -16.615109 0.60815769 1.3512058 0.79295499 -0.31968773 -16.615109 0 186300 -16.615109 -16.615109 0.21912762 0.42504427 0.3830234 -0.1506848 -16.615109 0 186400 -16.615109 -16.615109 -0.0022760437 0.0017938574 0.014439889 -0.023061877 -16.615109 0 186491 -16.615109 -16.615109 0.003879165 0.00086880155 0.0072495023 0.0035191913 -16.615109 0 Loop time of 0.827895 on 1 procs for 465 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6150453722 -16.6151086916 -16.6151086916 Force two-norm initial, final = 0.0414703 4.82896e-06 Force max component initial, final = 0.0392317 4.28611e-06 Final line search alpha, max atom move = 1 4.28611e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69139 | 0.69139 | 0.69139 | 0.0 | 83.51 Neigh | 0.0057061 | 0.0057061 | 0.0057061 | 0.0 | 0.69 Comm | 0.036458 | 0.036458 | 0.036458 | 0.0 | 4.40 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.07 Other | | 0.09367 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186491 -16.618428 -16.618428 -30.902423 8.6319899 -1.6175056 -99.721754 -16.618428 0 186500 -16.618529 -16.618529 -31.236989 -53.975182 -19.468398 -20.267387 -16.618529 0 186600 -16.618571 -16.618571 3.2838333 4.112086 1.9436664 3.7957475 -16.618571 0 186700 -16.618574 -16.618574 -0.004093964 -0.3392214 0.31117167 0.015767842 -16.618574 0 186800 -16.618574 -16.618574 0.024924812 -0.084953622 0.11916973 0.040558327 -16.618574 0 186900 -16.618574 -16.618574 -0.0020627274 -0.023443401 0.019592348 -0.0023371288 -16.618574 0 187000 -16.618574 -16.618574 5.0307719e-05 -0.00010595108 2.1156393e-05 0.00023571785 -16.618574 0 187100 -16.618574 -16.618574 -9.5208408e-05 -5.0762971e-05 -0.00017751256 -5.7349694e-05 -16.618574 0 187156 -16.618574 -16.618574 2.0906411e-05 1.2351326e-05 3.8433304e-05 1.1934603e-05 -16.618574 0 Loop time of 1.33983 on 1 procs for 665 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 = -16.6184275636 -16.6185739554 -16.6185739554 Force two-norm initial, final = 0.0622872 2.50508e-08 Force max component initial, final = 0.0589575 2.27183e-08 Final line search alpha, max atom move = 1 2.27183e-08 Iterations, force evaluations = 665 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.115 | 1.115 | 1.115 | 0.0 | 83.22 Neigh | 0.013066 | 0.013066 | 0.013066 | 0.0 | 0.98 Comm | 0.075903 | 0.075903 | 0.075903 | 0.0 | 5.67 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.02 Modify | 0.00094199 | 0.00094199 | 0.00094199 | 0.0 | 0.07 Other | | 0.1346 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187156 -16.623032 -16.623032 -41.63994 10.734339 -2.6293418 -133.02482 -16.623032 0 187200 -16.623289 -16.623289 -0.19469351 -3.9990437 5.6929835 -2.2780204 -16.623289 0 187300 -16.623297 -16.623297 0.20239677 -0.16616811 0.74761316 0.02574525 -16.623297 0 187400 -16.623297 -16.623297 0.13755164 0.4845044 -0.24237141 0.17052194 -16.623297 0 187500 -16.623297 -16.623297 0.0035338936 -0.002118845 0.011993683 0.00072684281 -16.623297 0 187545 -16.623297 -16.623297 0.0077605687 0.019789448 -0.0015702082 0.0050624663 -16.623297 0 Loop time of 0.676124 on 1 procs for 389 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6230316471 -16.6232968735 -16.6232968735 Force two-norm initial, final = 0.0830618 1.25549e-05 Force max component initial, final = 0.0786308 1.1694e-05 Final line search alpha, max atom move = 1 1.1694e-05 Iterations, force evaluations = 389 777 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55919 | 0.55919 | 0.55919 | 0.0 | 82.71 Neigh | 0.010892 | 0.010892 | 0.010892 | 0.0 | 1.61 Comm | 0.026185 | 0.026185 | 0.026185 | 0.0 | 3.87 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.03 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.07 Other | | 0.07921 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62868 ave 62868 max 62868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62868 Ave neighs/atom = 541.966 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187545 -16.628916 -16.628916 -51.43496 12.619053 -2.5824761 -164.34146 -16.628916 0 187600 -16.629324 -16.629324 9.3746108 1.0450549 17.00393 10.074847 -16.629324 0 187700 -16.629334 -16.629334 0.27640129 0.55806663 -0.57777501 0.84891225 -16.629334 0 187800 -16.629334 -16.629334 0.024627251 0.40170684 -0.28292113 -0.044903947 -16.629334 0 187900 -16.629334 -16.629334 0.22783694 0.43669854 0.1314236 0.1153887 -16.629334 0 188000 -16.629334 -16.629334 -0.021032215 -0.032079386 -0.014549085 -0.016468174 -16.629334 0 188100 -16.629334 -16.629334 -0.0011652093 -0.00028315374 -0.0015326238 -0.0016798503 -16.629334 0 188169 -16.629334 -16.629334 -0.0014584052 -0.00086346573 -0.00050354564 -0.0030082042 -16.629334 0 Loop time of 1.35946 on 1 procs for 624 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 = -16.6289155095 -16.62933412 -16.62933412 Force two-norm initial, final = 0.102677 2.23485e-06 Force max component initial, final = 0.0971153 1.77765e-06 Final line search alpha, max atom move = 1 1.77765e-06 Iterations, force evaluations = 624 1247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1322 | 1.1322 | 1.1322 | 0.0 | 83.28 Neigh | 0.021992 | 0.021992 | 0.021992 | 0.0 | 1.62 Comm | 0.067847 | 0.067847 | 0.067847 | 0.0 | 4.99 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.07 Other | | 0.1363 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62876 ave 62876 max 62876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62876 Ave neighs/atom = 542.034 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 : 188169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188169 -16.636139 -16.636139 -61.415199 13.176199 -2.0326041 -195.38919 -16.636139 0 188200 -16.636698 -16.636698 -35.080849 -19.342629 -61.242362 -24.657557 -16.636698 0 188300 -16.636741 -16.636741 2.8752058 3.1551385 2.7536238 2.7168552 -16.636741 0 188400 -16.636742 -16.636742 0.93190606 0.6548631 0.97185764 1.1689974 -16.636742 0 188500 -16.636742 -16.636742 0.088558825 -0.33326782 -0.072689059 0.67163336 -16.636742 0 188600 -16.636742 -16.636742 0.022654568 0.021106916 0.021283299 0.025573488 -16.636742 0 188700 -16.636742 -16.636742 0.0063530135 0.0038524733 0.0057425345 0.0094640326 -16.636742 0 188800 -16.636742 -16.636742 0.00012570685 4.3332125e-05 0.00019273498 0.00014105344 -16.636742 0 188875 -16.636742 -16.636742 2.7910969e-09 -1.548703e-06 8.8212463e-07 6.749517e-07 -16.636742 0 Loop time of 1.47652 on 1 procs for 706 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6361391556 -16.6367417357 -16.6367417357 Force two-norm initial, final = 0.122057 4.21591e-09 Force max component initial, final = 0.115423 9.97893e-10 Final line search alpha, max atom move = 0.5 4.98946e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1965 | 1.1965 | 1.1965 | 0.0 | 81.03 Neigh | 0.062442 | 0.062442 | 0.062442 | 0.0 | 4.23 Comm | 0.046638 | 0.046638 | 0.046638 | 0.0 | 3.16 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.02 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.06 Other | | 0.1698 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62876 ave 62876 max 62876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62876 Ave neighs/atom = 542.034 Neighbor list builds = 23 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 : 188875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188875 -16.644727 -16.644727 -72.655213 11.785411 -3.6433718 -226.10768 -16.644727 0 188900 -16.645474 -16.645474 25.329839 0.6303667 0.11807912 75.241072 -16.645474 0 189000 -16.645547 -16.645547 -0.1170044 2.1593599 -3.8321966 1.3218235 -16.645547 0 189100 -16.645547 -16.645547 0.029622932 0.047565399 0.14681165 -0.10550825 -16.645547 0 189200 -16.645547 -16.645547 0.00023801636 0.00010672436 0.00089353535 -0.00028621064 -16.645547 0 189270 -16.645547 -16.645547 7.2271437e-05 0.00042230235 -0.00043842211 0.00023293407 -16.645547 0 Loop time of 0.853257 on 1 procs for 395 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 = -16.6447274739 -16.645547401 -16.645547401 Force two-norm initial, final = 0.141149 3.91428e-07 Force max component initial, final = 0.133515 2.58777e-07 Final line search alpha, max atom move = 1 2.58777e-07 Iterations, force evaluations = 395 789 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69799 | 0.69799 | 0.69799 | 0.0 | 81.80 Neigh | 0.029625 | 0.029625 | 0.029625 | 0.0 | 3.47 Comm | 0.027627 | 0.027627 | 0.027627 | 0.0 | 3.24 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.07 Other | | 0.09725 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62900 ave 62900 max 62900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62900 Ave neighs/atom = 542.241 Neighbor list builds = 25 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 : 189270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189270 -16.654677 -16.654677 -82.994546 8.9430895 -3.24624 -254.68049 -16.654677 0 189300 -16.655652 -16.655652 17.96673 49.09487 8.2059225 -3.4006015 -16.655652 0 189400 -16.655729 -16.655729 0.0054541057 -0.4167394 0.24879551 0.18430621 -16.655729 0 189500 -16.655729 -16.655729 -0.12836098 -0.047477718 -0.23830295 -0.099302282 -16.655729 0 189600 -16.655729 -16.655729 -0.0056482441 -0.011701777 0.011186864 -0.01642982 -16.655729 0 189648 -16.655729 -16.655729 -0.0018844636 0.00044134811 -0.0042461512 -0.0018485876 -16.655729 0 Loop time of 1.00686 on 1 procs for 378 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 = -16.6546773879 -16.6557288038 -16.6557288038 Force two-norm initial, final = 0.158854 2.75363e-06 Force max component initial, final = 0.150316 2.50496e-06 Final line search alpha, max atom move = 1 2.50496e-06 Iterations, force evaluations = 378 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84883 | 0.84883 | 0.84883 | 0.0 | 84.30 Neigh | 0.038118 | 0.038118 | 0.038118 | 0.0 | 3.79 Comm | 0.039372 | 0.039372 | 0.039372 | 0.0 | 3.91 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.05 Other | | 0.07992 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 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 : 189648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189648 -16.665878 -16.665878 -90.042834 5.6068325 -2.6808679 -273.05447 -16.665878 0 189700 -16.667085 -16.667085 16.340171 2.9170919 4.823858 41.279564 -16.667085 0 189800 -16.667134 -16.667134 0.33504381 0.58774538 0.68041949 -0.26303344 -16.667134 0 189900 -16.667135 -16.667135 0.04397081 0.04771515 -0.26646589 0.35066317 -16.667135 0 190000 -16.667135 -16.667135 -0.022717125 -0.031897898 -0.0070343891 -0.029219088 -16.667135 0 190100 -16.667135 -16.667135 0.0036876295 0.0038462538 0.0069207405 0.00029589411 -16.667135 0 190200 -16.667135 -16.667135 0.00016154219 0.00040078006 0.00015544526 -7.1598745e-05 -16.667135 0 190300 -16.667135 -16.667135 2.127734e-06 -1.9409825e-06 7.6134083e-06 7.1077623e-07 -16.667135 0 190370 -16.667135 -16.667135 1.860878e-08 1.2802729e-07 -9.0493645e-08 1.8292696e-08 -16.667135 0 Loop time of 1.39348 on 1 procs for 722 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6658781013 -16.6671347008 -16.6671347008 Force two-norm initial, final = 0.170553 3.83339e-10 Force max component initial, final = 0.161075 9.98976e-11 Final line search alpha, max atom move = 0.5 4.99488e-11 Iterations, force evaluations = 722 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1095 | 1.1095 | 1.1095 | 0.0 | 79.62 Neigh | 0.05854 | 0.05854 | 0.05854 | 0.0 | 4.20 Comm | 0.043715 | 0.043715 | 0.043715 | 0.0 | 3.14 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.06 Other | | 0.1807 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63018 ave 63018 max 63018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63018 Ave neighs/atom = 543.259 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 : 190370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190370 -16.677989 -16.677989 -94.34561 -0.93032095 1.3052926 -283.4118 -16.677989 0 190400 -16.679277 -16.679277 -4.7256543 -4.0557471 -4.0300702 -6.0911458 -16.679277 0 190500 -16.679366 -16.679366 -0.0063765059 -0.48664979 0.37220438 0.095315884 -16.679366 0 190600 -16.679367 -16.679367 -0.047488521 -0.13922589 0.0076919096 -0.010931579 -16.679367 0 190700 -16.679367 -16.679367 -0.0036939596 0.0027581421 -0.01325259 -0.00058743084 -16.679367 0 190800 -16.679367 -16.679367 -0.0014721675 -0.0018302625 -0.0017249973 -0.0008612427 -16.679367 0 190900 -16.679367 -16.679367 4.0248444e-06 4.3388317e-06 2.9314956e-06 4.8042058e-06 -16.679367 0 190964 -16.679367 -16.679367 9.8916261e-08 1.128562e-07 1.1464713e-07 6.9245458e-08 -16.679367 0 Loop time of 0.934175 on 1 procs for 594 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6779886017 -16.6793667746 -16.6793667746 Force two-norm initial, final = 0.177192 1.18167e-10 Force max component initial, final = 0.167091 6.75578e-11 Final line search alpha, max atom move = 1 6.75578e-11 Iterations, force evaluations = 594 1187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75932 | 0.75932 | 0.75932 | 0.0 | 81.28 Neigh | 0.036473 | 0.036473 | 0.036473 | 0.0 | 3.90 Comm | 0.036916 | 0.036916 | 0.036916 | 0.0 | 3.95 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.07 Other | | 0.1006 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 Neighbor list builds = 33 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 : 190964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190964 -16.690324 -16.690324 -94.77828 -11.30967 5.1511165 -278.17629 -16.690324 0 191000 -16.691589 -16.691589 -7.1211674 -20.798137 -13.685441 13.120076 -16.691589 0 191100 -16.691675 -16.691675 -0.49443659 -0.55336417 -0.45965493 -0.47029067 -16.691675 0 191200 -16.691675 -16.691675 -0.053784722 -0.075859594 -0.026202139 -0.059292433 -16.691675 0 191300 -16.691675 -16.691675 0.013636483 0.010149804 0.019009009 0.011750636 -16.691675 0 191328 -16.691675 -16.691675 -3.4307486e-05 0.00052260768 -0.00011324281 -0.00051228732 -16.691675 0 Loop time of 0.659052 on 1 procs for 364 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 = -16.6903238875 -16.6916752147 -16.6916752147 Force two-norm initial, final = 0.174271 7.66733e-07 Force max component initial, final = 0.163911 3.07735e-07 Final line search alpha, max atom move = 1 3.07735e-07 Iterations, force evaluations = 364 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5234 | 0.5234 | 0.5234 | 0.0 | 79.42 Neigh | 0.045976 | 0.045976 | 0.045976 | 0.0 | 6.98 Comm | 0.024477 | 0.024477 | 0.024477 | 0.0 | 3.71 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.07 Other | | 0.0646 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 Neighbor list builds = 32 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 : 191328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191328 -16.701781 -16.701781 -88.084058 -24.432421 11.810077 -251.62983 -16.701781 0 191400 -16.702849 -16.702849 -1.1413873 -3.7673533 -2.7204083 3.0635996 -16.702849 0 191500 -16.702872 -16.702872 -1.6813252 -1.9011996 -2.0587306 -1.0840455 -16.702872 0 191600 -16.702874 -16.702874 -0.81612261 -0.3438638 -0.78026231 -1.3242417 -16.702874 0 191700 -16.702876 -16.702876 -0.14095383 0.023621585 -0.65071343 0.20423035 -16.702876 0 191800 -16.702877 -16.702877 -0.030413794 0.18623029 -0.17461519 -0.10285648 -16.702877 0 191900 -16.702877 -16.702877 -0.024130768 -0.010586684 -0.037567496 -0.024238125 -16.702877 0 191925 -16.702877 -16.702877 0.016974585 0.015972943 0.011208809 0.023742004 -16.702877 0 Loop time of 1.06962 on 1 procs for 597 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 = -16.7017807914 -16.7028766374 -16.7028766374 Force two-norm initial, final = 0.158346 2.00885e-05 Force max component initial, final = 0.148188 1.39833e-05 Final line search alpha, max atom move = 1 1.39833e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85679 | 0.85679 | 0.85679 | 0.0 | 80.10 Neigh | 0.035962 | 0.035962 | 0.035962 | 0.0 | 3.36 Comm | 0.056773 | 0.056773 | 0.056773 | 0.0 | 5.31 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.08 Other | | 0.1191 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191925 -16.7108 -16.7108 -67.339554 -35.506376 23.338509 -189.8508 -16.7108 0 192000 -16.711422 -16.711422 2.3850786 1.9538785 2.8708096 2.3305477 -16.711422 0 192100 -16.711428 -16.711428 0.13670716 0.46538685 0.047711555 -0.10297691 -16.711428 0 192200 -16.711428 -16.711428 0.082586115 0.023271167 0.2127497 0.011737476 -16.711428 0 192300 -16.711428 -16.711428 -0.015509713 -0.010198109 -0.010070921 -0.026260109 -16.711428 0 192400 -16.711428 -16.711428 4.1729295e-05 -0.0056683687 -0.0077220706 0.013515627 -16.711428 0 192500 -16.711428 -16.711428 0.0040130356 0.0056139568 0.0056396904 0.00078545958 -16.711428 0 192600 -16.711428 -16.711428 -0.0003417403 -0.00020106536 -0.00019802825 -0.0006261273 -16.711428 0 192673 -16.711428 -16.711428 1.5446632e-05 4.9534604e-05 4.4516284e-05 -4.7710993e-05 -16.711428 0 Loop time of 1.16996 on 1 procs for 748 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 = -16.7108004812 -16.7114284026 -16.7114284026 Force two-norm initial, final = 0.121737 6.60447e-08 Force max component initial, final = 0.111752 2.91472e-08 Final line search alpha, max atom move = 1 2.91472e-08 Iterations, force evaluations = 748 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9798 | 0.9798 | 0.9798 | 0.0 | 83.75 Neigh | 0.011694 | 0.011694 | 0.011694 | 0.0 | 1.00 Comm | 0.046194 | 0.046194 | 0.046194 | 0.0 | 3.95 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.02 Modify | 0.0010035 | 0.0010035 | 0.0010035 | 0.0 | 0.09 Other | | 0.131 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63210 ave 63210 max 63210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63210 Ave neighs/atom = 544.914 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 : 192673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192673 -16.715792 -16.715792 -37.969265 -48.172246 36.989966 -102.72551 -16.715792 0 192700 -16.715956 -16.715956 -2.3698633 -2.2846417 -1.8335264 -2.9914218 -16.715956 0 192800 -16.715971 -16.715971 -0.77698404 -0.90290513 -1.2563509 -0.1716961 -16.715971 0 192900 -16.715971 -16.715971 0.46151992 0.5249889 0.03020051 0.82937034 -16.715971 0 193000 -16.715971 -16.715971 -0.0065314676 0.22581241 -0.15192864 -0.093478165 -16.715971 0 193100 -16.715971 -16.715971 0.0056698466 0.0078257409 0.0031258475 0.0060579513 -16.715971 0 193149 -16.715971 -16.715971 0.0015848182 0.0010921006 0.0020983104 0.0015640435 -16.715971 0 Loop time of 0.714972 on 1 procs for 476 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 = -16.7157916037 -16.7159712443 -16.7159712443 Force two-norm initial, final = 0.0737133 1.7787e-06 Force max component initial, final = 0.0604466 1.23431e-06 Final line search alpha, max atom move = 1 1.23431e-06 Iterations, force evaluations = 476 951 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58912 | 0.58912 | 0.58912 | 0.0 | 82.40 Neigh | 0.0059373 | 0.0059373 | 0.0059373 | 0.0 | 0.83 Comm | 0.027768 | 0.027768 | 0.027768 | 0.0 | 3.88 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.08 Other | | 0.09142 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193149 -16.716065 -16.716065 -1.5921931 -54.383155 49.930639 -0.32406317 -16.716065 0 193200 -16.716071 -16.716071 -0.00019875811 -0.00096187714 -0.0022926928 0.0026582956 -16.716071 0 193238 -16.716071 -16.716071 -2.3820247e-05 0.000386428 -0.00034522046 -0.00011266828 -16.716071 0 Loop time of 0.136804 on 1 procs for 89 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 = -16.7160653383 -16.7160707794 -16.7160707794 Force two-norm initial, final = 0.0434351 3.455e-07 Force max component initial, final = 0.0319947 2.27383e-07 Final line search alpha, max atom move = 1 2.27383e-07 Iterations, force evaluations = 89 178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11633 | 0.11633 | 0.11633 | 0.0 | 85.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052156 | 0.0052156 | 0.0052156 | 0.0 | 3.81 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.03 Modify | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.07 Other | | 0.01512 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 193238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193238 -16.712314 -16.712314 29.962816 -54.29079 56.520535 87.658702 -16.712314 0 193300 -16.712443 -16.712443 0.77969186 2.0059494 1.8756601 -1.5425339 -16.712443 0 193400 -16.712443 -16.712443 0.075633231 -0.12780432 -0.18827519 0.54297919 -16.712443 0 193500 -16.712443 -16.712443 0.0050707291 -0.023686054 0.0043560824 0.034542159 -16.712443 0 193562 -16.712443 -16.712443 0.0018070087 0.0031155996 -0.00058337273 0.0028887991 -16.712443 0 Loop time of 0.507162 on 1 procs for 324 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 = -16.7123135 -16.7124433284 -16.7124433284 Force two-norm initial, final = 0.0719591 3.31616e-06 Force max component initial, final = 0.051571 1.83359e-06 Final line search alpha, max atom move = 1 1.83359e-06 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42497 | 0.42497 | 0.42497 | 0.0 | 83.79 Neigh | 0.006927 | 0.006927 | 0.006927 | 0.0 | 1.37 Comm | 0.019424 | 0.019424 | 0.019424 | 0.0 | 3.83 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.07 Other | | 0.05539 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63210 ave 63210 max 63210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63210 Ave neighs/atom = 544.914 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 : 193562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193562 -16.70623 -16.70623 53.399601 10.978509 1.0874339 148.13286 -16.70623 0 193600 -16.706538 -16.706538 4.8682008 8.3950255 7.0685863 -0.85900937 -16.706538 0 193700 -16.706552 -16.706552 0.044547133 0.09218476 -0.12442773 0.16588437 -16.706552 0 193800 -16.706552 -16.706552 -0.0044761459 -0.014738223 0.010259866 -0.0089500809 -16.706552 0 193900 -16.706552 -16.706552 0.00059946028 -0.00053642639 0.013690738 -0.011355931 -16.706552 0 193932 -16.706552 -16.706552 -0.0006273899 -0.0025233052 -0.0023553671 0.0029965025 -16.706552 0 Loop time of 0.647282 on 1 procs for 370 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7062298744 -16.70655171 -16.70655171 Force two-norm initial, final = 0.093125 2.76041e-06 Force max component initial, final = 0.0871607 1.76303e-06 Final line search alpha, max atom move = 1 1.76303e-06 Iterations, force evaluations = 370 739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55253 | 0.55253 | 0.55253 | 0.0 | 85.36 Neigh | 0.0098569 | 0.0098569 | 0.0098569 | 0.0 | 1.52 Comm | 0.022399 | 0.022399 | 0.022399 | 0.0 | 3.46 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.07 Other | | 0.06192 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 193932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193932 -16.699358 -16.699358 60.370524 -44.928533 51.60551 174.4346 -16.699358 0 194000 -16.6998 -16.6998 -0.83930377 0.068361746 -3.0356843 0.44941124 -16.6998 0 194100 -16.699804 -16.699804 -0.26254546 1.2516905 -0.80635295 -1.232974 -16.699804 0 194200 -16.699804 -16.699804 0.013816857 0.034962453 -0.052497849 0.058985966 -16.699804 0 194300 -16.699804 -16.699804 -0.0047467855 -0.0022987025 0.01117998 -0.023121634 -16.699804 0 194400 -16.699804 -16.699804 0.003359449 0.0045165771 0.019603257 -0.014041487 -16.699804 0 194500 -16.699804 -16.699804 -0.00027176264 0.00095684001 -0.0025095506 0.00073742267 -16.699804 0 194600 -16.699804 -16.699804 -0.00017140027 0.0019577944 -0.0019450364 -0.00052695884 -16.699804 0 194638 -16.699804 -16.699804 -1.0085486e-06 -6.6356366e-07 1.9261584e-05 -2.1623666e-05 -16.699804 0 Loop time of 1.19511 on 1 procs for 706 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 = -16.6993576792 -16.6998038356 -16.6998038356 Force two-norm initial, final = 0.116604 2.99499e-07 Force max component initial, final = 0.102661 5.37814e-08 Final line search alpha, max atom move = 0.5 2.68907e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0067 | 1.0067 | 1.0067 | 0.0 | 84.23 Neigh | 0.015859 | 0.015859 | 0.015859 | 0.0 | 1.33 Comm | 0.055248 | 0.055248 | 0.055248 | 0.0 | 4.62 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.02 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.08 Other | | 0.1162 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 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 : 194638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194638 -16.691964 -16.691964 65.862885 -40.331414 48.037128 189.88294 -16.691964 0 194700 -16.692474 -16.692474 4.0750951 3.2867066 2.6388705 6.2997081 -16.692474 0 194800 -16.692481 -16.692481 1.0113809 1.5554271 0.15555393 1.3231616 -16.692481 0 194900 -16.692484 -16.692484 1.724997 4.1688413 1.414748 -0.40859835 -16.692484 0 195000 -16.692486 -16.692486 -1.9728449 -2.3455269 -3.5851332 0.012125311 -16.692486 0 195100 -16.692486 -16.692486 0.004056769 0.14539032 -0.028404803 -0.10481521 -16.692486 0 195200 -16.692486 -16.692486 -0.012991485 -0.032475758 0.00077342868 -0.007272126 -16.692486 0 195300 -16.692486 -16.692486 2.0706465e-05 0.00047067367 -0.0011219176 0.00071336334 -16.692486 0 195400 -16.692486 -16.692486 8.6066155e-06 -5.0242114e-05 -9.871418e-05 0.00017477614 -16.692486 0 195500 -16.692486 -16.692486 -1.0098422e-05 -3.2383635e-06 -9.5126236e-06 -1.7544278e-05 -16.692486 0 195600 -16.692486 -16.692486 2.1997629e-07 3.0016095e-07 2.3449748e-07 1.2527043e-07 -16.692486 0 195700 -16.692486 -16.692486 8.5785191e-09 1.5758338e-08 7.2422972e-09 2.7349223e-09 -16.692486 0 195730 -16.692486 -16.692486 8.0859043e-10 3.772541e-10 1.3032462e-09 7.4527095e-10 -16.692486 0 Loop time of 1.92085 on 1 procs for 1092 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 = -16.6919637059 -16.6924860416 -16.6924860416 Force two-norm initial, final = 0.124786 1.48732e-12 Force max component initial, final = 0.111785 7.67398e-13 Final line search alpha, max atom move = 1 7.67398e-13 Iterations, force evaluations = 1092 2183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6203 | 1.6203 | 1.6203 | 0.0 | 84.35 Neigh | 0.0106 | 0.0106 | 0.0106 | 0.0 | 0.55 Comm | 0.0819 | 0.0819 | 0.0819 | 0.0 | 4.26 Output | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.02 Modify | 0.0014861 | 0.0014861 | 0.0014861 | 0.0 | 0.08 Other | | 0.2061 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 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 : 195730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195730 -16.685028 -16.685028 63.619995 -35.185097 41.711121 184.33396 -16.685028 0 195800 -16.685496 -16.685496 5.123283 7.428992 -3.7969045 11.737762 -16.685496 0 195900 -16.685508 -16.685508 -0.010500107 0.00026065421 -0.088347278 0.056586302 -16.685508 0 196000 -16.685508 -16.685508 -0.032015333 0.19195562 -0.085308209 -0.20269341 -16.685508 0 196100 -16.685508 -16.685508 -0.035530339 -0.030373456 -0.032126918 -0.044090644 -16.685508 0 196200 -16.685508 -16.685508 0.0052003691 -0.00027316396 0.00015260838 0.015721663 -16.685508 0 196300 -16.685508 -16.685508 -9.8231862e-05 0.0030005544 0.0027470004 -0.0060422504 -16.685508 0 196400 -16.685508 -16.685508 -0.00036595875 -0.00075752421 -0.00070054802 0.00036019598 -16.685508 0 196454 -16.685508 -16.685508 5.6657528e-05 1.2747221e-05 7.1461449e-05 8.5763914e-05 -16.685508 0 Loop time of 1.48785 on 1 procs for 724 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6850282901 -16.6855083195 -16.6855083195 Force two-norm initial, final = 0.119923 2.09553e-07 Force max component initial, final = 0.108552 5.05029e-08 Final line search alpha, max atom move = 0.5 2.52514e-08 Iterations, force evaluations = 724 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2187 | 1.2187 | 1.2187 | 0.0 | 81.91 Neigh | 0.012713 | 0.012713 | 0.012713 | 0.0 | 0.85 Comm | 0.069538 | 0.069538 | 0.069538 | 0.0 | 4.67 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.02 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.06 Other | | 0.1858 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196454 -16.679039 -16.679039 55.333227 -28.95062 33.786104 161.1642 -16.679039 0 196500 -16.679399 -16.679399 -9.7630842 -0.5604063 -15.466699 -13.262147 -16.679399 0 196600 -16.679407 -16.679407 0.0088319587 0.03004045 -0.048911824 0.04536725 -16.679407 0 196700 -16.679407 -16.679407 8.9790327e-05 -0.00060843754 0.00033715548 0.00054065304 -16.679407 0 196763 -16.679407 -16.679407 -0.00056737964 -0.0011343893 -0.00030994723 -0.00025780243 -16.679407 0 Loop time of 1.02564 on 1 procs for 309 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 = -16.6790388486 -16.6794073543 -16.6794073543 Force two-norm initial, final = 0.10435 7.15734e-07 Force max component initial, final = 0.0949364 6.68462e-07 Final line search alpha, max atom move = 1 6.68462e-07 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81002 | 0.81002 | 0.81002 | 0.0 | 78.98 Neigh | 0.021868 | 0.021868 | 0.021868 | 0.0 | 2.13 Comm | 0.065285 | 0.065285 | 0.065285 | 0.0 | 6.37 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.05 Other | | 0.1278 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63114 ave 63114 max 63114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63114 Ave neighs/atom = 544.086 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 : 196763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196763 -16.674237 -16.674237 45.487197 -21.661982 26.654621 131.46895 -16.674237 0 196800 -16.674472 -16.674472 1.8181507 -0.44493825 3.7773114 2.1220788 -16.674472 0 196900 -16.674481 -16.674481 0.42874168 0.42252504 0.57826498 0.28543501 -16.674481 0 197000 -16.674481 -16.674481 -0.020327728 -0.18769151 -0.06002871 0.18673704 -16.674481 0 197100 -16.674481 -16.674481 -0.0028052818 0.0067822708 -0.0027391758 -0.01245894 -16.674481 0 197169 -16.674481 -16.674481 2.2415716e-07 -6.8725581e-05 3.669028e-05 3.2707773e-05 -16.674481 0 Loop time of 1.15482 on 1 procs for 406 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6742371468 -16.6744808968 -16.6744808968 Force two-norm initial, final = 0.0847315 1.89659e-07 Force max component initial, final = 0.0774651 4.05063e-08 Final line search alpha, max atom move = 0.5 2.02531e-08 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9409 | 0.9409 | 0.9409 | 0.0 | 81.48 Neigh | 0.041712 | 0.041712 | 0.041712 | 0.0 | 3.61 Comm | 0.059365 | 0.059365 | 0.059365 | 0.0 | 5.14 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.05 Other | | 0.1122 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63098 ave 63098 max 63098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63098 Ave neighs/atom = 543.948 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197169 -16.670744 -16.670744 33.518841 -15.84662 19.657588 96.745554 -16.670744 0 197200 -16.67087 -16.67087 -7.9717196 -8.4744157 -10.538097 -4.9026463 -16.67087 0 197300 -16.670876 -16.670876 0.19052033 0.080110419 0.23641248 0.25503809 -16.670876 0 197400 -16.670876 -16.670876 0.00069105555 -0.00058456162 0.0010840367 0.0015736916 -16.670876 0 197500 -16.670876 -16.670876 7.3722199e-05 9.0189693e-05 -4.5776565e-05 0.00017675347 -16.670876 0 197600 -16.670876 -16.670876 7.220935e-05 7.7097644e-05 0.00011806188 2.1468522e-05 -16.670876 0 197700 -16.670876 -16.670876 1.3326838e-07 7.5951564e-07 4.6206983e-07 -8.2178033e-07 -16.670876 0 197702 -16.670876 -16.670876 2.3303771e-06 -8.1162967e-07 1.5494086e-06 6.2533524e-06 -16.670876 0 Loop time of 0.886612 on 1 procs for 533 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 = -16.6707441612 -16.6708761178 -16.6708761178 Force two-norm initial, final = 0.0622841 3.92099e-09 Force max component initial, final = 0.0570183 3.68545e-09 Final line search alpha, max atom move = 1 3.68545e-09 Iterations, force evaluations = 533 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74226 | 0.74226 | 0.74226 | 0.0 | 83.72 Neigh | 0.007616 | 0.007616 | 0.007616 | 0.0 | 0.86 Comm | 0.035058 | 0.035058 | 0.035058 | 0.0 | 3.95 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.03 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.08 Other | | 0.1007 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197702 -16.66861 -16.66861 20.087422 -9.6168711 11.119954 58.759184 -16.66861 0 197800 -16.66866 -16.66866 0.16501973 0.20092226 0.04305186 0.25108507 -16.66866 0 197900 -16.66866 -16.66866 -0.0027533665 -0.00099567768 -0.00028189177 -0.0069825299 -16.66866 0 198000 -16.66866 -16.66866 -1.7123189e-05 -1.7349601e-05 -0.00039257297 0.000358553 -16.66866 0 198100 -16.66866 -16.66866 -1.5645689e-05 -1.115164e-05 -1.5130733e-05 -2.0654693e-05 -16.66866 0 198200 -16.66866 -16.66866 3.0777021e-07 -1.5459594e-07 5.7867441e-07 4.9923215e-07 -16.66866 0 198300 -16.66866 -16.66866 -9.1647936e-09 -1.9280348e-08 1.1221774e-08 -1.9435807e-08 -16.66866 0 198382 -16.66866 -16.66866 3.1763745e-10 -7.5775593e-10 1.2529343e-09 4.5773402e-10 -16.66866 0 Loop time of 1.39906 on 1 procs for 680 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6686102227 -16.6686601197 -16.6686601197 Force two-norm initial, final = 0.0377643 1.0199e-12 Force max component initial, final = 0.0346365 7.38633e-13 Final line search alpha, max atom move = 1 7.38633e-13 Iterations, force evaluations = 680 1359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2016 | 1.2016 | 1.2016 | 0.0 | 85.89 Neigh | 0.005343 | 0.005343 | 0.005343 | 0.0 | 0.38 Comm | 0.050106 | 0.050106 | 0.050106 | 0.0 | 3.58 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.02 Modify | 0.0011306 | 0.0011306 | 0.0011306 | 0.0 | 0.08 Other | | 0.1406 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198382 -16.667849 -16.667849 7.0743844 -4.175194 4.0350799 21.363267 -16.667849 0 198400 -16.667855 -16.667855 0.11702546 -0.12233232 0.28167355 0.19173515 -16.667855 0 198500 -16.667856 -16.667856 -0.17120777 -0.15900446 -0.15547448 -0.19914436 -16.667856 0 198600 -16.667856 -16.667856 -0.10423442 -0.1401155 -0.12737145 -0.045216321 -16.667856 0 198700 -16.667856 -16.667856 -0.073022802 -0.082709136 -0.074152252 -0.062207019 -16.667856 0 198800 -16.667856 -16.667856 -0.0042732276 -0.00061640669 -0.0090224538 -0.0031808222 -16.667856 0 198900 -16.667856 -16.667856 -9.7708972e-05 -0.00028077507 2.8879377e-05 -4.1231221e-05 -16.667856 0 199000 -16.667856 -16.667856 -1.1859091e-06 1.8509402e-06 -2.270652e-06 -3.1380154e-06 -16.667856 0 199100 -16.667856 -16.667856 -1.1715943e-07 -1.9395643e-07 -8.5120066e-08 -7.2401791e-08 -16.667856 0 199200 -16.667856 -16.667856 -8.536812e-10 -1.1207342e-09 -1.050541e-09 -3.897684e-10 -16.667856 0 199203 -16.667856 -16.667856 -6.0722231e-10 -5.698741e-10 -2.308747e-10 -1.0209181e-09 -16.667856 0 Loop time of 1.58784 on 1 procs for 821 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 = -16.6678489446 -16.6678556754 -16.6678556754 Force two-norm initial, final = 0.0137984 7.57037e-13 Force max component initial, final = 0.0125942 6.01858e-13 Final line search alpha, max atom move = 1 6.01858e-13 Iterations, force evaluations = 821 1641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3461 | 1.3461 | 1.3461 | 0.0 | 84.77 Neigh | 0.0030549 | 0.0030549 | 0.0030549 | 0.0 | 0.19 Comm | 0.058227 | 0.058227 | 0.058227 | 0.0 | 3.67 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.02 Modify | 0.0012858 | 0.0012858 | 0.0012858 | 0.0 | 0.08 Other | | 0.1789 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 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 : 199203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199203 -16.668457 -16.668457 -5.9305364 1.7192449 -3.1515032 -16.359351 -16.668457 0 199300 -16.668461 -16.668461 0.35801731 0.032652407 0.53276108 0.50863843 -16.668461 0 199400 -16.668461 -16.668461 0.062509249 0.064092051 0.18196183 -0.058526136 -16.668461 0 199500 -16.668461 -16.668461 0.026264134 0.038291683 0.043077623 -0.0025769059 -16.668461 0 199600 -16.668461 -16.668461 -0.0043644129 0.0067495776 0.0014798193 -0.021322636 -16.668461 0 199634 -16.668461 -16.668461 -0.00019824484 0.00047987971 0.0004448605 -0.0015194747 -16.668461 0 Loop time of 0.831913 on 1 procs for 431 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6684571499 -16.6684607897 -16.6684607897 Force two-norm initial, final = 0.0103789 1.16221e-06 Force max component initial, final = 0.00964467 8.95808e-07 Final line search alpha, max atom move = 1 8.95808e-07 Iterations, force evaluations = 431 861 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6979 | 0.6979 | 0.6979 | 0.0 | 83.89 Neigh | 0.0030921 | 0.0030921 | 0.0030921 | 0.0 | 0.37 Comm | 0.045119 | 0.045119 | 0.045119 | 0.0 | 5.42 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.08 Other | | 0.08499 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 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 : 199634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199634 -16.670439 -16.670439 -16.738932 10.076554 -9.6078367 -50.685513 -16.670439 0 199700 -16.670477 -16.670477 1.402521 0.51186628 -0.36445289 4.0601496 -16.670477 0 199800 -16.670478 -16.670478 -0.092488829 -0.31408642 -0.51416776 0.55078769 -16.670478 0 199900 -16.670478 -16.670478 0.11526752 0.233798 -0.056689386 0.16869395 -16.670478 0 200000 -16.670478 -16.670478 0.0059222162 0.0035903471 0.0067763556 0.007399946 -16.670478 0 200100 -16.670478 -16.670478 -0.00087936274 -0.0028370179 -0.0006636183 0.00086254794 -16.670478 0 200200 -16.670478 -16.670478 -0.00035367455 -0.00030567123 -0.00023123136 -0.00052412107 -16.670478 0 200300 -16.670478 -16.670478 -8.2542032e-06 -2.0385485e-06 -4.8668743e-06 -1.7857187e-05 -16.670478 0 200340 -16.670478 -16.670478 7.4015829e-09 -2.3844285e-07 1.2127853e-07 1.3936907e-07 -16.670478 0 Loop time of 1.25788 on 1 procs for 706 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6704390242 -16.6704780772 -16.6704780772 Force two-norm initial, final = 0.0327412 3.05977e-09 Force max component initial, final = 0.0298807 9.16253e-10 Final line search alpha, max atom move = 0.5 4.58126e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0423 | 1.0423 | 1.0423 | 0.0 | 82.86 Neigh | 0.006537 | 0.006537 | 0.006537 | 0.0 | 0.52 Comm | 0.044605 | 0.044605 | 0.044605 | 0.0 | 3.55 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.02 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.07 Other | | 0.1633 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 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 : 200340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200340 -16.673783 -16.673783 -27.667201 15.396111 -14.885238 -83.512474 -16.673783 0 200400 -16.673892 -16.673892 -2.1111218 -2.0369406 -0.85142522 -3.4449996 -16.673892 0 200500 -16.673893 -16.673893 0.068193465 0.19416649 0.27288934 -0.26247544 -16.673893 0 200600 -16.673893 -16.673893 -0.077986785 -0.081497175 -0.051441263 -0.10102192 -16.673893 0 200700 -16.673893 -16.673893 -0.0011268836 -0.0022854862 -0.0002961967 -0.000798968 -16.673893 0 200800 -16.673893 -16.673893 -1.1363772e-07 -2.1090062e-05 -2.6161263e-05 4.6910413e-05 -16.673893 0 200879 -16.673893 -16.673893 -2.3164183e-05 -1.5065893e-05 -2.6310016e-05 -2.8116639e-05 -16.673893 0 Loop time of 0.885014 on 1 procs for 539 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6737832656 -16.6738926224 -16.6738926224 Force two-norm initial, final = 0.053792 2.52778e-08 Force max component initial, final = 0.0492286 1.65744e-08 Final line search alpha, max atom move = 1 1.65744e-08 Iterations, force evaluations = 539 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73899 | 0.73899 | 0.73899 | 0.0 | 83.50 Neigh | 0.0079482 | 0.0079482 | 0.0079482 | 0.0 | 0.90 Comm | 0.036949 | 0.036949 | 0.036949 | 0.0 | 4.17 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.10 Other | | 0.1001 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200879 -16.67843 -16.67843 -39.251136 19.627879 -22.780648 -114.60064 -16.67843 0 200900 -16.678622 -16.678622 -1.2568344 -3.4238502 0.9567516 -1.3034047 -16.678622 0 201000 -16.678641 -16.678641 -0.13113567 0.19345645 0.014545192 -0.60140866 -16.678641 0 201100 -16.678641 -16.678641 0.21661654 -0.080439387 0.48094752 0.24934149 -16.678641 0 201200 -16.678641 -16.678641 -0.011868653 -0.072632893 0.028006685 0.0090202502 -16.678641 0 201300 -16.678641 -16.678641 -0.004650958 -0.0049326647 -0.0046023129 -0.0044178964 -16.678641 0 201369 -16.678641 -16.678641 -0.00013771518 0.00027842575 0.00030304614 -0.00099461744 -16.678641 0 Loop time of 1.00621 on 1 procs for 490 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 = -16.6784303533 -16.6786409806 -16.6786409806 Force two-norm initial, final = 0.0739161 6.52222e-07 Force max component initial, final = 0.0675439 5.86225e-07 Final line search alpha, max atom move = 1 5.86225e-07 Iterations, force evaluations = 490 979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83912 | 0.83912 | 0.83912 | 0.0 | 83.39 Neigh | 0.011909 | 0.011909 | 0.011909 | 0.0 | 1.18 Comm | 0.033005 | 0.033005 | 0.033005 | 0.0 | 3.28 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.06 Other | | 0.1214 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 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 : 201369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201369 -16.684264 -16.684264 -48.209727 24.576388 -29.214558 -139.99101 -16.684264 0 201400 -16.684566 -16.684566 -2.1687747 -2.1848549 -2.7869054 -1.5345639 -16.684566 0 201500 -16.684588 -16.684588 0.14181028 0.065771163 0.25183546 0.10782421 -16.684588 0 201600 -16.684588 -16.684588 -0.20178345 -0.38571366 -0.041783653 -0.17785302 -16.684588 0 201700 -16.684588 -16.684588 -0.010697502 -0.019365547 -0.015701607 0.0029746479 -16.684588 0 201724 -16.684588 -16.684588 -5.3011209e-06 9.6451727e-05 -0.00024007387 0.00012771878 -16.684588 0 Loop time of 0.627455 on 1 procs for 355 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6842642632 -16.6845878904 -16.6845878904 Force two-norm initial, final = 0.090594 2.1355e-06 Force max component initial, final = 0.0824905 5.46423e-07 Final line search alpha, max atom move = 0.5 2.73211e-07 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52817 | 0.52817 | 0.52817 | 0.0 | 84.18 Neigh | 0.0040472 | 0.0040472 | 0.0040472 | 0.0 | 0.65 Comm | 0.024511 | 0.024511 | 0.024511 | 0.0 | 3.91 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.08 Other | | 0.07012 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63026 ave 63026 max 63026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63026 Ave neighs/atom = 543.328 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201724 -16.691052 -16.691052 -55.454945 29.664509 -35.764072 -160.26527 -16.691052 0 201800 -16.691475 -16.691475 4.551713 4.0383581 -1.2626822 10.879463 -16.691475 0 201900 -16.691479 -16.691479 0.022699762 -0.19568636 0.58047516 -0.31668951 -16.691479 0 202000 -16.69148 -16.69148 0.10801522 0.50224247 -0.2764465 0.098249692 -16.69148 0 202100 -16.69148 -16.69148 -0.010625166 0.032551889 -0.070652686 0.006225299 -16.69148 0 202200 -16.69148 -16.69148 0.0076254452 -0.0034167788 0.0096751259 0.016617989 -16.69148 0 202300 -16.69148 -16.69148 0.0044981918 0.0038234177 0.0077123869 0.001958771 -16.69148 0 202315 -16.69148 -16.69148 0.0036722267 -0.0041282557 0.0041406221 0.011004314 -16.69148 0 Loop time of 1.0382 on 1 procs for 591 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 = -16.6910520017 -16.6914795623 -16.6914795623 Force two-norm initial, final = 0.104108 7.59452e-06 Force max component initial, final = 0.0944115 6.48286e-06 Final line search alpha, max atom move = 1 6.48286e-06 Iterations, force evaluations = 591 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86469 | 0.86469 | 0.86469 | 0.0 | 83.29 Neigh | 0.019914 | 0.019914 | 0.019914 | 0.0 | 1.92 Comm | 0.040803 | 0.040803 | 0.040803 | 0.0 | 3.93 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.08 Other | | 0.1117 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63066 ave 63066 max 63066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63066 Ave neighs/atom = 543.672 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 : 202315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202315 -16.698343 -16.698343 -58.448654 35.137938 -41.151689 -169.33221 -16.698343 0 202400 -16.698821 -16.698821 -0.12427746 -0.47608106 0.90972437 -0.80647569 -16.698821 0 202500 -16.698823 -16.698823 -0.59429269 -0.11170021 -0.50590146 -1.1652764 -16.698823 0 202600 -16.698823 -16.698823 0.0094301488 0.014981379 0.011141037 0.0021680311 -16.698823 0 202700 -16.698823 -16.698823 7.4603623e-05 -0.00044339072 0.0011837794 -0.00051657778 -16.698823 0 202800 -16.698823 -16.698823 4.7205836e-05 -0.00012136369 2.0504029e-07 0.00026277616 -16.698823 0 202900 -16.698823 -16.698823 -4.3107401e-05 8.1211963e-05 -0.00015572662 -5.4807546e-05 -16.698823 0 203000 -16.698823 -16.698823 1.8490518e-06 1.3593942e-06 6.1750835e-06 -1.9873223e-06 -16.698823 0 203039 -16.698823 -16.698823 1.5997179e-06 1.5502769e-06 1.4961331e-06 1.7527438e-06 -16.698823 0 Loop time of 1.50894 on 1 procs for 724 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 = -16.698342907 -16.698822674 -16.698822674 Force two-norm initial, final = 0.110788 1.79281e-09 Force max component initial, final = 0.0997223 1.03228e-09 Final line search alpha, max atom move = 1 1.03228e-09 Iterations, force evaluations = 724 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2673 | 1.2673 | 1.2673 | 0.0 | 83.99 Neigh | 0.015352 | 0.015352 | 0.015352 | 0.0 | 1.02 Comm | 0.064194 | 0.064194 | 0.064194 | 0.0 | 4.25 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.02 Modify | 0.0011725 | 0.0011725 | 0.0011725 | 0.0 | 0.08 Other | | 0.1606 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63066 ave 63066 max 63066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63066 Ave neighs/atom = 543.672 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 : 203039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203039 -16.705333 -16.705333 -54.547881 40.157372 -45.009342 -158.79167 -16.705333 0 203100 -16.705755 -16.705755 2.3121422 5.3161572 -4.5567047 6.1769742 -16.705755 0 203200 -16.705764 -16.705764 -0.19623088 0.034838679 -0.6310902 0.007558877 -16.705764 0 203300 -16.705764 -16.705764 -0.030264523 0.13716366 -0.61611393 0.38815669 -16.705764 0 203400 -16.705764 -16.705764 0.003813334 -0.026450945 0.037313376 0.00057757096 -16.705764 0 203500 -16.705764 -16.705764 0.0014615256 0.00061023898 0.0020007012 0.0017736367 -16.705764 0 203600 -16.705764 -16.705764 6.2653124e-05 -0.00022071793 0.00025971655 0.00014896076 -16.705764 0 203672 -16.705764 -16.705764 5.7753096e-05 1.9698919e-05 9.6356705e-05 5.7203663e-05 -16.705764 0 Loop time of 1.08342 on 1 procs for 633 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7053334719 -16.7057641856 -16.7057641856 Force two-norm initial, final = 0.105726 6.77227e-08 Force max component initial, final = 0.0934857 5.67182e-08 Final line search alpha, max atom move = 1 5.67182e-08 Iterations, force evaluations = 633 1265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90401 | 0.90401 | 0.90401 | 0.0 | 83.44 Neigh | 0.010376 | 0.010376 | 0.010376 | 0.0 | 0.96 Comm | 0.044279 | 0.044279 | 0.044279 | 0.0 | 4.09 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.02 Modify | 0.00097394 | 0.00097394 | 0.00097394 | 0.0 | 0.09 Other | | 0.1235 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 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 : 203672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203672 -16.710809 -16.710809 -42.024883 43.007153 -46.869208 -122.21259 -16.710809 0 203700 -16.711042 -16.711042 2.4448541 12.004857 -15.549117 10.878822 -16.711042 0 203800 -16.711065 -16.711065 0.63724494 0.30688851 0.30669418 1.2981521 -16.711065 0 203900 -16.711065 -16.711065 -0.17457514 -0.65908941 -0.20438696 0.33975097 -16.711065 0 204000 -16.711065 -16.711065 -0.098838897 -0.21919787 -0.22849787 0.15117905 -16.711065 0 204100 -16.711065 -16.711065 5.0631038e-05 0.007433174 -0.010001098 0.0027198174 -16.711065 0 204137 -16.711065 -16.711065 0.00020486168 -0.00010008283 0.00040103323 0.00031363464 -16.711065 0 Loop time of 0.893341 on 1 procs for 465 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7108091204 -16.7110652129 -16.7110652129 Force two-norm initial, final = 0.0853523 5.4501e-07 Force max component initial, final = 0.0719298 2.36016e-07 Final line search alpha, max atom move = 1 2.36016e-07 Iterations, force evaluations = 465 929 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74594 | 0.74594 | 0.74594 | 0.0 | 83.50 Neigh | 0.015115 | 0.015115 | 0.015115 | 0.0 | 1.69 Comm | 0.031316 | 0.031316 | 0.031316 | 0.0 | 3.51 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.06 Other | | 0.1002 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204137 -16.713206 -16.713206 -17.14964 45.466398 -44.200852 -52.714467 -16.713206 0 204200 -16.713254 -16.713254 -0.010318214 -1.3475381 -1.9306631 3.2472465 -16.713254 0 204300 -16.713256 -16.713256 0.052617072 0.75774621 -0.81833522 0.21844022 -16.713256 0 204400 -16.713256 -16.713256 0.07045785 -0.097358629 0.23039511 0.078337063 -16.713256 0 204500 -16.713256 -16.713256 0.0026459793 0.0037097285 0.00025347545 0.0039747338 -16.713256 0 204600 -16.713256 -16.713256 0.00090268366 0.00031294982 0.00044999052 0.0019451106 -16.713256 0 204697 -16.713256 -16.713256 -4.5661155e-05 -0.00010689562 -0.00011331102 8.3223179e-05 -16.713256 0 Loop time of 0.984892 on 1 procs for 560 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 = -16.7132058228 -16.713256462 -16.713256462 Force two-norm initial, final = 0.0498845 1.19164e-07 Force max component initial, final = 0.0310193 6.6681e-08 Final line search alpha, max atom move = 1 6.6681e-08 Iterations, force evaluations = 560 1119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82421 | 0.82421 | 0.82421 | 0.0 | 83.69 Neigh | 0.0048411 | 0.0048411 | 0.0048411 | 0.0 | 0.49 Comm | 0.040214 | 0.040214 | 0.040214 | 0.0 | 4.08 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.09 Other | | 0.1146 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 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 : 204697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204697 -16.711179 -16.711179 17.992746 44.049174 -36.97426 46.903323 -16.711179 0 204700 -16.711187 -16.711187 8.4250762 -8.5114879 -12.463051 46.249767 -16.711187 0 204800 -16.711216 -16.711216 -0.26041017 -0.70843779 1.006301 -1.0790938 -16.711216 0 204900 -16.711216 -16.711216 -0.013937188 0.25054029 0.016432343 -0.30878419 -16.711216 0 205000 -16.711216 -16.711216 -0.031309796 -0.0094339327 -0.02512173 -0.059373726 -16.711216 0 205100 -16.711216 -16.711216 -0.0030869484 -0.0032823707 -0.0051566187 -0.00082185569 -16.711216 0 205200 -16.711216 -16.711216 -0.00023129081 -0.00046715348 -0.00028336676 5.6647811e-05 -16.711216 0 205300 -16.711216 -16.711216 -1.412457e-06 -2.1091768e-06 -1.6978771e-08 -2.1112155e-06 -16.711216 0 205400 -16.711216 -16.711216 -1.2337963e-08 3.1743469e-08 -1.1556407e-08 -5.7200951e-08 -16.711216 0 205409 -16.711216 -16.711216 -1.6154372e-09 -5.938383e-09 -5.2797232e-10 1.6200436e-09 -16.711216 0 Loop time of 1.43738 on 1 procs for 712 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7111786439 -16.7112158775 -16.7112158775 Force two-norm initial, final = 0.0448649 1.44245e-11 Force max component initial, final = 0.0275975 3.49398e-12 Final line search alpha, max atom move = 0.5 1.74699e-12 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2221 | 1.2221 | 1.2221 | 0.0 | 85.02 Neigh | 0.0019922 | 0.0019922 | 0.0019922 | 0.0 | 0.14 Comm | 0.05227 | 0.05227 | 0.05227 | 0.0 | 3.64 Output | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.03 Modify | 0.0011389 | 0.0011389 | 0.0011389 | 0.0 | 0.08 Other | | 0.1595 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205409 -16.704458 -16.704458 56.784573 37.847447 -26.197632 158.7039 -16.704458 0 205500 -16.704833 -16.704833 0.073386699 1.2424632 -0.20047566 -0.82182749 -16.704833 0 205600 -16.704834 -16.704834 -0.24442093 -0.64539671 0.12476005 -0.21262613 -16.704834 0 205700 -16.704834 -16.704834 0.0088909158 0.0059852417 0.055161215 -0.034473709 -16.704834 0 205764 -16.704834 -16.704834 2.2427708e-05 8.7563287e-05 -0.00013577188 0.00011549171 -16.704834 0 Loop time of 0.725277 on 1 procs for 355 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7044578644 -16.7048339921 -16.7048339921 Force two-norm initial, final = 0.103282 1.46927e-06 Force max component initial, final = 0.0933876 2.42681e-07 Final line search alpha, max atom move = 0.5 1.2134e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57647 | 0.57647 | 0.57647 | 0.0 | 79.48 Neigh | 0.023327 | 0.023327 | 0.023327 | 0.0 | 3.22 Comm | 0.025593 | 0.025593 | 0.025593 | 0.0 | 3.53 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.07 Other | | 0.09927 | | | 13.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205764 -16.694212 -16.694212 89.370886 27.961972 -15.319216 255.4699 -16.694212 0 205800 -16.695073 -16.695073 55.977597 90.407059 52.442981 25.08275 -16.695073 0 205900 -16.695128 -16.695128 0.15520933 1.8820077 -1.2759694 -0.14041041 -16.695128 0 206000 -16.695129 -16.695129 -0.1412401 0.34102209 -0.23589757 -0.52884481 -16.695129 0 206100 -16.695129 -16.695129 0.1370412 -0.24946461 0.47506595 0.18552226 -16.695129 0 206200 -16.695129 -16.695129 -0.033024696 -0.020847581 -0.067889179 -0.010337326 -16.695129 0 206300 -16.695129 -16.695129 -0.0031690307 -0.0074089948 -0.008060782 0.0059626845 -16.695129 0 206400 -16.695129 -16.695129 -0.007180866 0.0057385466 -0.003886462 -0.023394683 -16.695129 0 206500 -16.695129 -16.695129 -0.0065146186 -0.0018769365 -0.011527509 -0.0061394102 -16.695129 0 206600 -16.695129 -16.695129 0.00017241425 -0.00018868639 0.00037100217 0.00033492699 -16.695129 0 206651 -16.695129 -16.695129 -5.6323997e-07 5.7321071e-07 6.8536753e-08 -2.3314674e-06 -16.695129 0 Loop time of 1.59353 on 1 procs for 887 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6942123458 -16.6951294684 -16.6951294684 Force two-norm initial, final = 0.161397 2.73676e-09 Force max component initial, final = 0.150367 1.37216e-09 Final line search alpha, max atom move = 1 1.37216e-09 Iterations, force evaluations = 887 1773 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3109 | 1.3109 | 1.3109 | 0.0 | 82.26 Neigh | 0.030302 | 0.030302 | 0.030302 | 0.0 | 1.90 Comm | 0.066543 | 0.066543 | 0.066543 | 0.0 | 4.18 Output | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.02 Modify | 0.001457 | 0.001457 | 0.001457 | 0.0 | 0.09 Other | | 0.184 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63090 ave 63090 max 63090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63090 Ave neighs/atom = 543.879 Neighbor list builds = 23 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 : 206651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206651 -16.682285 -16.682285 108.18877 14.166013 -5.8826517 316.28294 -16.682285 0 206700 -16.683571 -16.683571 7.4490711 11.695909 6.3012448 4.3500597 -16.683571 0 206800 -16.683628 -16.683628 -0.88630176 -2.7833133 0.026059686 0.098348345 -16.683628 0 206900 -16.683628 -16.683628 -0.031401542 -0.012230772 -0.027561618 -0.054412237 -16.683628 0 207000 -16.683628 -16.683628 -0.00063720521 0.014996023 -0.0055304866 -0.011377152 -16.683628 0 207100 -16.683628 -16.683628 0.00053032159 0.00062922829 0.00038033853 0.00058139796 -16.683628 0 207200 -16.683628 -16.683628 1.3251643e-05 8.9274287e-06 1.5944211e-05 1.4883288e-05 -16.683628 0 207300 -16.683628 -16.683628 6.2565989e-07 1.3251727e-07 9.2569258e-07 8.1876982e-07 -16.683628 0 207368 -16.683628 -16.683628 7.9102338e-11 -2.8690241e-08 2.9609601e-08 -6.8205286e-10 -16.683628 0 Loop time of 1.25124 on 1 procs for 717 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 = -16.682284522 -16.6836283482 -16.6836283482 Force two-norm initial, final = 0.198484 8.35959e-11 Force max component initial, final = 0.186237 1.74432e-11 Final line search alpha, max atom move = 0.5 8.72162e-12 Iterations, force evaluations = 717 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0258 | 1.0258 | 1.0258 | 0.0 | 81.98 Neigh | 0.031483 | 0.031483 | 0.031483 | 0.0 | 2.52 Comm | 0.051372 | 0.051372 | 0.051372 | 0.0 | 4.11 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.02 Modify | 0.0010755 | 0.0010755 | 0.0010755 | 0.0 | 0.09 Other | | 0.1412 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 Neighbor list builds = 27 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 : 207368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207368 -16.670203 -16.670203 114.44425 2.1451338 1.1392954 340.04833 -16.670203 0 207400 -16.671625 -16.671625 -15.526479 -29.857024 -4.9243239 -11.798091 -16.671625 0 207500 -16.671704 -16.671704 -0.69196621 -2.7114431 -0.045748685 0.68129316 -16.671704 0 207600 -16.671707 -16.671707 0.14572232 0.12347337 0.068863935 0.24482966 -16.671707 0 207700 -16.671707 -16.671707 0.012223231 0.03858292 -0.0087570461 0.0068438181 -16.671707 0 207800 -16.671707 -16.671707 0.0038008576 0.0079189552 0.0095816504 -0.0060980329 -16.671707 0 207900 -16.671707 -16.671707 -1.1575079e-05 -1.2666961e-05 -1.7036537e-05 -5.0217385e-06 -16.671707 0 208000 -16.671707 -16.671707 2.879173e-07 3.0737756e-07 4.2132192e-07 1.3505243e-07 -16.671707 0 208065 -16.671707 -16.671707 1.6873502e-08 8.8336919e-08 5.8857872e-08 -9.6574285e-08 -16.671707 0 Loop time of 1.34629 on 1 procs for 697 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 = -16.6702032169 -16.6717067267 -16.6717067267 Force two-norm initial, final = 0.212923 8.63919e-11 Force max component initial, final = 0.20033 5.68901e-11 Final line search alpha, max atom move = 1 5.68901e-11 Iterations, force evaluations = 697 1393 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1115 | 1.1115 | 1.1115 | 0.0 | 82.56 Neigh | 0.033001 | 0.033001 | 0.033001 | 0.0 | 2.45 Comm | 0.047694 | 0.047694 | 0.047694 | 0.0 | 3.54 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.02 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.07 Other | | 0.1529 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 25 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 : 208065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208065 -16.658868 -16.658868 110.51064 -6.6277531 3.6381256 334.52155 -16.658868 0 208100 -16.660231 -16.660231 18.144431 8.8678284 29.000572 16.564891 -16.660231 0 208200 -16.660296 -16.660296 0.62489516 -0.7318937 0.47021092 2.1363683 -16.660296 0 208300 -16.660296 -16.660296 -0.010876943 -0.051095473 0.0030555053 0.015409139 -16.660296 0 208400 -16.660296 -16.660296 -0.00096795271 -0.0028280117 -0.001148975 0.0010731286 -16.660296 0 208500 -16.660296 -16.660296 2.6101353e-06 2.6355516e-06 2.3118756e-06 2.8829788e-06 -16.660296 0 208533 -16.660296 -16.660296 9.8299548e-09 3.6406358e-08 2.8503509e-08 -3.5420003e-08 -16.660296 0 Loop time of 0.845804 on 1 procs for 468 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.658868277 -16.6602962308 -16.6602962308 Force two-norm initial, final = 0.209253 6.96291e-11 Force max component initial, final = 0.197181 2.14735e-11 Final line search alpha, max atom move = 0.5 1.07368e-11 Iterations, force evaluations = 468 935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70335 | 0.70335 | 0.70335 | 0.0 | 83.16 Neigh | 0.017595 | 0.017595 | 0.017595 | 0.0 | 2.08 Comm | 0.031894 | 0.031894 | 0.031894 | 0.0 | 3.77 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.08 Other | | 0.09215 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 Neighbor list builds = 13 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 : 208533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208533 -16.648699 -16.648699 101.0398 -12.463228 5.1472773 310.43534 -16.648699 0 208600 -16.64992 -16.64992 2.3744677 9.9287925 -1.2563814 -1.5490079 -16.64992 0 208700 -16.649928 -16.649928 0.5604208 -0.1280611 0.68251193 1.1268115 -16.649928 0 208800 -16.649928 -16.649928 -0.032672026 -0.066038548 -0.018787769 -0.013189761 -16.649928 0 208900 -16.649928 -16.649928 0.015505561 0.017990732 -0.0032140615 0.031740014 -16.649928 0 208977 -16.649928 -16.649928 0.002450862 0.0050210675 0.0026302978 -0.00029877938 -16.649928 0 Loop time of 0.941303 on 1 procs for 444 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 = -16.6486993164 -16.6499278684 -16.6499278684 Force two-norm initial, final = 0.194089 3.73952e-06 Force max component initial, final = 0.183084 2.96309e-06 Final line search alpha, max atom move = 1 2.96309e-06 Iterations, force evaluations = 444 887 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74905 | 0.74905 | 0.74905 | 0.0 | 79.58 Neigh | 0.052651 | 0.052651 | 0.052651 | 0.0 | 5.59 Comm | 0.032128 | 0.032128 | 0.032128 | 0.0 | 3.41 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.07 Other | | 0.1066 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 Neighbor list builds = 13 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 : 208977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208977 -16.639898 -16.639898 89.91787 -13.407394 6.2154185 276.94559 -16.639898 0 209000 -16.640758 -16.640758 -22.904961 -13.837745 -68.350594 13.473456 -16.640758 0 209100 -16.640864 -16.640864 -2.1281041 -0.85718344 -3.247007 -2.2801217 -16.640864 0 209200 -16.640864 -16.640864 0.27592081 0.75711141 -0.034322343 0.10497336 -16.640864 0 209300 -16.640865 -16.640865 -0.0012918862 -0.15884527 -0.044732553 0.19970217 -16.640865 0 209400 -16.640865 -16.640865 0.00096700233 -0.1261734 0.068637839 0.060436569 -16.640865 0 209500 -16.640865 -16.640865 -3.9519843e-06 -3.7535018e-05 3.1314422e-05 -5.6353567e-06 -16.640865 0 209600 -16.640865 -16.640865 -8.3231795e-07 -8.2754991e-06 8.3595315e-06 -2.5809863e-06 -16.640865 0 209700 -16.640865 -16.640865 -5.5862157e-08 -3.357394e-08 -4.2126914e-08 -9.1885617e-08 -16.640865 0 209771 -16.640865 -16.640865 4.8947407e-09 6.0686929e-10 6.978886e-09 7.0984668e-09 -16.640865 0 Loop time of 1.47861 on 1 procs for 794 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 = -16.6398977357 -16.6408649391 -16.6408649391 Force two-norm initial, final = 0.172994 5.96432e-12 Force max component initial, final = 0.16342 4.1886e-12 Final line search alpha, max atom move = 1 4.1886e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2405 | 1.2405 | 1.2405 | 0.0 | 83.90 Neigh | 0.021329 | 0.021329 | 0.021329 | 0.0 | 1.44 Comm | 0.052992 | 0.052992 | 0.052992 | 0.0 | 3.58 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.02 Modify | 0.0010984 | 0.0010984 | 0.0010984 | 0.0 | 0.07 Other | | 0.1624 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 15 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 : 209771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209771 -16.632469 -16.632469 75.049236 -16.8406 5.9033813 236.08493 -16.632469 0 209800 -16.633119 -16.633119 -6.4073932 -1.220457 -8.185684 -9.8160386 -16.633119 0 209900 -16.633181 -16.633181 0.040999938 -0.028149991 0.14102818 0.01012162 -16.633181 0 210000 -16.633181 -16.633181 0.080006043 0.020619279 0.099150719 0.12024813 -16.633181 0 210100 -16.633181 -16.633181 0.0093707052 -0.026982781 0.020846389 0.034248508 -16.633181 0 210200 -16.633181 -16.633181 -0.0042985771 -0.015340781 0.0088013139 -0.006356264 -16.633181 0 210300 -16.633181 -16.633181 1.2979801e-05 3.8942307e-05 -2.6768285e-05 2.6765383e-05 -16.633181 0 210305 -16.633181 -16.633181 1.9830737e-05 -5.0983376e-05 4.5669253e-05 6.4806334e-05 -16.633181 0 Loop time of 1.11278 on 1 procs for 534 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 = -16.6324686481 -16.633180619 -16.633180619 Force two-norm initial, final = 0.147619 7.37037e-08 Force max component initial, final = 0.139375 3.82589e-08 Final line search alpha, max atom move = 1 3.82589e-08 Iterations, force evaluations = 534 1067 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88485 | 0.88485 | 0.88485 | 0.0 | 79.52 Neigh | 0.04285 | 0.04285 | 0.04285 | 0.0 | 3.85 Comm | 0.05286 | 0.05286 | 0.05286 | 0.0 | 4.75 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.08 Other | | 0.1311 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62898 ave 62898 max 62898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62898 Ave neighs/atom = 542.224 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 : 210305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210305 -16.62637 -16.62637 60.835169 -16.341048 4.2426287 194.60392 -16.62637 0 210400 -16.626861 -16.626861 0.015158997 0.13106455 0.063621088 -0.14920864 -16.626861 0 210500 -16.626861 -16.626861 -0.033030791 -0.018693383 -0.061551173 -0.018847816 -16.626861 0 210600 -16.626861 -16.626861 -2.9334015e-05 -4.4293998e-05 -1.1763734e-05 -3.1944312e-05 -16.626861 0 210700 -16.626861 -16.626861 2.3376459e-06 -4.1138417e-06 5.5180778e-06 5.6087014e-06 -16.626861 0 210790 -16.626861 -16.626861 9.2139507e-08 4.9784412e-07 -2.850382e-07 6.3612599e-08 -16.626861 0 Loop time of 0.874337 on 1 procs for 485 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 = -16.626369667 -16.6268613486 -16.6268613486 Force two-norm initial, final = 0.121737 5.53362e-10 Force max component initial, final = 0.114934 2.94145e-10 Final line search alpha, max atom move = 1 2.94145e-10 Iterations, force evaluations = 485 969 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73538 | 0.73538 | 0.73538 | 0.0 | 84.11 Neigh | 0.022218 | 0.022218 | 0.022218 | 0.0 | 2.54 Comm | 0.03175 | 0.03175 | 0.03175 | 0.0 | 3.63 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.08 Other | | 0.08411 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 Neighbor list builds = 19 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210790 -16.621561 -16.621561 47.867235 -14.10562 3.8602485 153.84708 -16.621561 0 210800 -16.621811 -16.621811 2.0390596 8.1669405 -0.63785723 -1.4119044 -16.621811 0 210900 -16.621871 -16.621871 -2.3061727 -2.8201595 -6.9142918 2.8159331 -16.621871 0 211000 -16.621872 -16.621872 -0.10668092 -0.41213803 -0.068861568 0.16095684 -16.621872 0 211100 -16.621872 -16.621872 -0.00045037689 -0.0013452177 -0.00045598885 0.00045007588 -16.621872 0 211200 -16.621872 -16.621872 0.00060705645 0.0010462002 -0.00014585343 0.00092082254 -16.621872 0 211300 -16.621872 -16.621872 1.2150266e-06 1.6155292e-06 -3.0615962e-07 2.3357103e-06 -16.621872 0 211400 -16.621872 -16.621872 -2.1638289e-08 5.888354e-09 -2.0062021e-07 1.2981699e-07 -16.621872 0 211418 -16.621872 -16.621872 3.7429776e-08 1.0855412e-07 4.2928495e-09 -5.5764508e-10 -16.621872 0 Loop time of 1.13854 on 1 procs for 628 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 = -16.6215610384 -16.6218721404 -16.6218721404 Force two-norm initial, final = 0.0962738 6.5977e-11 Force max component initial, final = 0.0908951 6.41554e-11 Final line search alpha, max atom move = 1 6.41554e-11 Iterations, force evaluations = 628 1255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94618 | 0.94618 | 0.94618 | 0.0 | 83.10 Neigh | 0.033131 | 0.033131 | 0.033131 | 0.0 | 2.91 Comm | 0.038676 | 0.038676 | 0.038676 | 0.0 | 3.40 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.02 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.06 Other | | 0.1196 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 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 : 211418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211418 -16.617989 -16.617989 35.884285 -10.621169 3.4411992 114.83282 -16.617989 0 211500 -16.618161 -16.618161 1.5629284 0.90552309 0.19551008 3.587752 -16.618161 0 211600 -16.618163 -16.618163 0.53389034 0.49794241 -0.58163819 1.6853668 -16.618163 0 211700 -16.618164 -16.618164 0.40973601 0.38235602 0.32145622 0.5253958 -16.618164 0 211800 -16.618164 -16.618164 0.0064974471 0.30677533 0.25347273 -0.54075572 -16.618164 0 211900 -16.618164 -16.618164 0.010687123 0.031137061 -0.020999416 0.021923723 -16.618164 0 212000 -16.618164 -16.618164 0.0050019028 0.0097438589 -3.4631879e-05 0.0052964813 -16.618164 0 212100 -16.618164 -16.618164 9.0150517e-05 0.001862154 -0.0013807704 -0.00021093204 -16.618164 0 212112 -16.618164 -16.618164 -0.00098872191 0.0035890259 -0.0034888107 -0.0030663808 -16.618164 0 Loop time of 1.32457 on 1 procs for 694 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 = -16.6179892555 -16.6181639971 -16.6181639971 Force two-norm initial, final = 0.0718172 3.6007e-06 Force max component initial, final = 0.0678641 2.12155e-06 Final line search alpha, max atom move = 1 2.12155e-06 Iterations, force evaluations = 694 1387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1383 | 1.1383 | 1.1383 | 0.0 | 85.94 Neigh | 0.0050709 | 0.0050709 | 0.0050709 | 0.0 | 0.38 Comm | 0.043649 | 0.043649 | 0.043649 | 0.0 | 3.30 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.02 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.07 Other | | 0.1364 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63018 ave 63018 max 63018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63018 Ave neighs/atom = 543.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212112 -16.61561 -16.61561 23.527985 -7.8215902 2.0135162 76.392029 -16.61561 0 212200 -16.615688 -16.615688 -0.5540395 -0.5756621 -1.0011323 -0.085324104 -16.615688 0 212300 -16.615688 -16.615688 -0.094959924 0.1381404 0.049191303 -0.47221148 -16.615688 0 212400 -16.615688 -16.615688 -0.022510901 -0.013883604 -0.10053654 0.046887442 -16.615688 0 212500 -16.615688 -16.615688 -0.0076098239 -0.0051593515 -0.005508376 -0.012161744 -16.615688 0 212600 -16.615688 -16.615688 -0.0012938379 -0.0017983212 -0.0018143791 -0.00026881335 -16.615688 0 212700 -16.615688 -16.615688 4.4232382e-05 2.6926132e-05 7.6929685e-06 9.8078045e-05 -16.615688 0 212800 -16.615688 -16.615688 1.2239869e-05 1.4976828e-05 1.24926e-05 9.2501782e-06 -16.615688 0 212885 -16.615688 -16.615688 9.9292793e-07 8.316029e-07 1.1312687e-06 1.0159122e-06 -16.615688 0 Loop time of 1.48273 on 1 procs for 773 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 = -16.6156100137 -16.6156883421 -16.6156883421 Force two-norm initial, final = 0.0477891 1.23073e-09 Force max component initial, final = 0.0451561 6.68792e-10 Final line search alpha, max atom move = 1 6.68792e-10 Iterations, force evaluations = 773 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.262 | 1.262 | 1.262 | 0.0 | 85.11 Neigh | 0.0075028 | 0.0075028 | 0.0075028 | 0.0 | 0.51 Comm | 0.067385 | 0.067385 | 0.067385 | 0.0 | 4.54 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.00095391 | 0.00095391 | 0.00095391 | 0.0 | 0.06 Other | | 0.1447 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212885 -16.61439 -16.61439 12.578806 -2.4955259 0.84872499 39.383219 -16.61439 0 212900 -16.614408 -16.614408 -0.042489466 2.8776705 -0.9182112 -2.0869277 -16.614408 0 213000 -16.614411 -16.614411 -0.065696637 -0.16288096 0.078421529 -0.11263048 -16.614411 0 213100 -16.614411 -16.614411 -0.013093979 -0.0021279307 0.072704243 -0.10985825 -16.614411 0 213200 -16.614411 -16.614411 -0.0071322346 0.0067690991 -0.012823901 -0.015341902 -16.614411 0 213300 -16.614411 -16.614411 0.003224605 0.0073795274 -0.0027033239 0.0049976117 -16.614411 0 213400 -16.614411 -16.614411 0.00024462018 0.00032465261 4.8220702e-05 0.00036098723 -16.614411 0 213500 -16.614411 -16.614411 0.00015972991 0.00027702147 0.00019878432 3.383931e-06 -16.614411 0 213600 -16.614411 -16.614411 -1.1612415e-07 -1.4764693e-07 -7.1359925e-08 -1.2936559e-07 -16.614411 0 Loop time of 1.87697 on 1 procs for 715 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6143902951 -16.6144112883 -16.6144112883 Force two-norm initial, final = 0.0245435 1.38524e-08 Force max component initial, final = 0.0232832 3.62122e-09 Final line search alpha, max atom move = 0.5 1.81061e-09 Iterations, force evaluations = 715 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6306 | 1.6306 | 1.6306 | 0.0 | 86.87 Neigh | 0.0093918 | 0.0093918 | 0.0093918 | 0.0 | 0.50 Comm | 0.080326 | 0.080326 | 0.080326 | 0.0 | 4.28 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.01 Modify | 0.0010483 | 0.0010483 | 0.0010483 | 0.0 | 0.06 Other | | 0.1553 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 213600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213600 -16.614328 -16.614328 1.2956754 0.51780101 0.31374437 3.0554807 -16.614328 0 213700 -16.614328 -16.614328 0.0010384732 -0.0033020808 -0.0017995454 0.0082170457 -16.614328 0 213800 -16.614328 -16.614328 0.00023325324 0.00020153144 0.0003549962 0.00014323208 -16.614328 0 213867 -16.614328 -16.614328 -2.3256192e-06 8.4833871e-07 -2.2919361e-06 -5.5332602e-06 -16.614328 0 Loop time of 0.892148 on 1 procs for 267 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 = -16.6143275281 -16.6143276489 -16.6143276489 Force two-norm initial, final = 0.00192409 5.07549e-09 Force max component initial, final = 0.00180653 3.27151e-09 Final line search alpha, max atom move = 1 3.27151e-09 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71687 | 0.71687 | 0.71687 | 0.0 | 80.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060692 | 0.060692 | 0.060692 | 0.0 | 6.80 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.04 Other | | 0.1141 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 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 : 213867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213867 -16.61541 -16.61541 -10.106116 2.7916462 -0.58121039 -32.528784 -16.61541 0 213900 -16.615424 -16.615424 -0.44210432 2.1255482 -1.9083716 -1.5434896 -16.615424 0 214000 -16.615425 -16.615425 -0.28636815 -0.70790199 0.630082 -0.78128445 -16.615425 0 214100 -16.615425 -16.615425 0.11849078 0.051265693 0.10209606 0.20211058 -16.615425 0 214200 -16.615425 -16.615425 -0.0034269044 0.048789938 -0.026669787 -0.032400865 -16.615425 0 214300 -16.615425 -16.615425 -0.024884532 0.014812478 -0.044779429 -0.044686644 -16.615425 0 214400 -16.615425 -16.615425 0.004490522 0.0050315194 0.0036787117 0.004761335 -16.615425 0 Loop time of 1.46579 on 1 procs for 533 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6154100211 -16.6154249563 -16.6154249563 Force two-norm initial, final = 0.0203082 4.659e-06 Force max component initial, final = 0.0192325 2.97467e-06 Final line search alpha, max atom move = 1 2.97467e-06 Iterations, force evaluations = 533 1065 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1868 | 1.1868 | 1.1868 | 0.0 | 80.96 Neigh | 0.0040247 | 0.0040247 | 0.0040247 | 0.0 | 0.27 Comm | 0.066233 | 0.066233 | 0.066233 | 0.0 | 4.52 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.05 Other | | 0.2079 | | | 14.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214400 -16.617651 -16.617651 -19.68956 7.4313073 -0.24920443 -66.250782 -16.617651 0 214500 -16.617713 -16.617713 1.02557 3.2755777 1.2345136 -1.4333812 -16.617713 0 214600 -16.617715 -16.617715 -0.19979523 -0.1945393 0.32934998 -0.73419639 -16.617715 0 214700 -16.617715 -16.617715 -0.34558174 -0.42950758 -0.48040069 -0.12683695 -16.617715 0 214800 -16.617715 -16.617715 -0.0030956987 -0.020421474 0.030218232 -0.019083854 -16.617715 0 214900 -16.617715 -16.617715 -0.00023145697 -0.010758844 0.0044108944 0.0056535789 -16.617715 0 214966 -16.617715 -16.617715 0.0029906078 -0.007506352 0.012054974 0.0044232015 -16.617715 0 Loop time of 0.89616 on 1 procs for 566 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6176512743 -16.6177150942 -16.6177150942 Force two-norm initial, final = 0.041489 9.12598e-06 Force max component initial, final = 0.039168 7.12614e-06 Final line search alpha, max atom move = 1 7.12614e-06 Iterations, force evaluations = 566 1131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75001 | 0.75001 | 0.75001 | 0.0 | 83.69 Neigh | 0.0080969 | 0.0080969 | 0.0080969 | 0.0 | 0.90 Comm | 0.036821 | 0.036821 | 0.036821 | 0.0 | 4.11 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 0.09 Other | | 0.1002 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214966 -16.621083 -16.621083 -31.90301 8.1797808 -3.1707143 -100.7181 -16.621083 0 215000 -16.621219 -16.621219 14.780077 12.524049 7.8829515 23.933232 -16.621219 0 215100 -16.621232 -16.621232 -0.094946893 -0.25154304 -0.14954368 0.11624604 -16.621232 0 215200 -16.621232 -16.621232 -0.19221768 -0.2065929 -0.028666458 -0.34139368 -16.621232 0 215300 -16.621232 -16.621232 -0.063021489 -0.058666599 -0.086257176 -0.044140692 -16.621232 0 215400 -16.621232 -16.621232 -0.00011895496 9.2134392e-05 -0.00031338209 -0.00013561718 -16.621232 0 215499 -16.621232 -16.621232 -3.4970249e-06 -4.9990344e-06 3.987383e-06 -9.4794232e-06 -16.621232 0 Loop time of 0.990374 on 1 procs for 533 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6210829237 -16.6212321548 -16.6212321548 Force two-norm initial, final = 0.0629028 7.88378e-09 Force max component initial, final = 0.0595376 5.60355e-09 Final line search alpha, max atom move = 1 5.60355e-09 Iterations, force evaluations = 533 1065 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83698 | 0.83698 | 0.83698 | 0.0 | 84.51 Neigh | 0.010007 | 0.010007 | 0.010007 | 0.0 | 1.01 Comm | 0.035671 | 0.035671 | 0.035671 | 0.0 | 3.60 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.08 Other | | 0.1068 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 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 : 215499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215499 -16.625748 -16.625748 -41.985455 11.10557 -3.4188512 -133.64308 -16.625748 0 215500 -16.625762 -16.625762 22.189669 31.992103 26.928326 7.648578 -16.625762 0 215600 -16.626016 -16.626016 -0.40458071 3.3519671 -2.4781744 -2.0875349 -16.626016 0 215700 -16.626016 -16.626016 0.089710114 -0.21157496 0.49844759 -0.017742284 -16.626016 0 215800 -16.626016 -16.626016 0.048314927 -0.15251735 0.2063378 0.091124328 -16.626016 0 215900 -16.626016 -16.626016 -0.0083313195 -0.0084342343 -0.009218865 -0.0073408591 -16.626016 0 215915 -16.626016 -16.626016 0.0024129525 0.0041321256 0.0013001777 0.0018065543 -16.626016 0 Loop time of 0.758771 on 1 procs for 416 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 = -16.6257478756 -16.6260161749 -16.6260161749 Force two-norm initial, final = 0.0834898 4.18019e-06 Force max component initial, final = 0.0789842 2.44139e-06 Final line search alpha, max atom move = 1 2.44139e-06 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.584 | 0.584 | 0.584 | 0.0 | 76.97 Neigh | 0.027841 | 0.027841 | 0.027841 | 0.0 | 3.67 Comm | 0.025794 | 0.025794 | 0.025794 | 0.0 | 3.40 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.03 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.07 Other | | 0.1204 | | | 15.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62867 ave 62867 max 62867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62867 Ave neighs/atom = 541.957 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 : 215915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215915 -16.631693 -16.631693 -52.896371 12.272879 -4.84198 -166.12001 -16.631693 0 216000 -16.632114 -16.632114 -5.3516692 -1.9478397 -3.6580256 -10.449142 -16.632114 0 216100 -16.632115 -16.632115 0.37384835 0.19489874 -0.023797671 0.95044399 -16.632115 0 216200 -16.632115 -16.632115 -0.10105926 -0.16110034 -0.052983183 -0.089094244 -16.632115 0 216300 -16.632115 -16.632115 -0.0097075888 -0.0090325864 -0.010590907 -0.0094992734 -16.632115 0 216400 -16.632115 -16.632115 -7.0614711e-07 3.7661576e-06 -1.318985e-06 -4.5656139e-06 -16.632115 0 216500 -16.632115 -16.632115 8.154469e-07 1.0936629e-06 2.1571557e-06 -8.0447792e-07 -16.632115 0 216600 -16.632115 -16.632115 1.4963572e-09 1.473683e-08 -1.665265e-08 6.4048913e-09 -16.632115 0 216602 -16.632115 -16.632115 -4.5540901e-09 -6.0183236e-09 -4.9818341e-09 -2.6621127e-09 -16.632115 0 Loop time of 1.06263 on 1 procs for 687 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6316925619 -16.6321154445 -16.6321154445 Force two-norm initial, final = 0.103748 5.2022e-12 Force max component initial, final = 0.0981512 3.55455e-12 Final line search alpha, max atom move = 1 3.55455e-12 Iterations, force evaluations = 687 1373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8895 | 0.8895 | 0.8895 | 0.0 | 83.71 Neigh | 0.012161 | 0.012161 | 0.012161 | 0.0 | 1.14 Comm | 0.042851 | 0.042851 | 0.042851 | 0.0 | 4.03 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.02 Modify | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.09 Other | | 0.117 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62860 ave 62860 max 62860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62860 Ave neighs/atom = 541.897 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216602 -16.638971 -16.638971 -62.070502 13.933647 -4.426645 -195.71851 -16.638971 0 216700 -16.639575 -16.639575 3.0102642 4.4976444 1.356424 3.1767243 -16.639575 0 216800 -16.639576 -16.639576 0.50592132 0.1932952 0.96144388 0.36302488 -16.639576 0 216900 -16.639576 -16.639576 0.0085713853 0.0069148016 0.030894928 -0.012095574 -16.639576 0 216957 -16.639576 -16.639576 4.0422769e-06 -2.0692034e-05 0.00011093765 -7.8118789e-05 -16.639576 0 Loop time of 0.669124 on 1 procs for 355 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 = -16.6389708201 -16.6395760459 -16.6395760459 Force two-norm initial, final = 0.122328 1.08621e-06 Force max component initial, final = 0.115599 2.02897e-07 Final line search alpha, max atom move = 0.5 1.01449e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55998 | 0.55998 | 0.55998 | 0.0 | 83.69 Neigh | 0.022244 | 0.022244 | 0.022244 | 0.0 | 3.32 Comm | 0.0236 | 0.0236 | 0.0236 | 0.0 | 3.53 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.07 Other | | 0.06277 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62836 ave 62836 max 62836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62836 Ave neighs/atom = 541.69 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 : 216957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216957 -16.647597 -16.647597 -73.31999 11.47006 -5.712121 -225.71791 -16.647597 0 217000 -16.648378 -16.648378 -1.9447974 -4.7510993 -3.647815 2.5645222 -16.648378 0 217100 -16.648414 -16.648414 -0.028593571 -0.70461498 0.62143686 -0.0026025996 -16.648414 0 217200 -16.648414 -16.648414 -0.029169973 0.09335444 -0.065125749 -0.11573861 -16.648414 0 217300 -16.648414 -16.648414 0.0022779951 0.0024473888 0.011697525 -0.007310928 -16.648414 0 217400 -16.648414 -16.648414 -9.5695944e-07 -6.1752945e-06 4.1465209e-05 -3.8160793e-05 -16.648414 0 217500 -16.648414 -16.648414 -3.4061298e-07 -3.5403726e-07 -4.1442308e-07 -2.5337861e-07 -16.648414 0 217507 -16.648414 -16.648414 3.1147105e-07 -7.5498407e-08 7.0149001e-07 3.0842153e-07 -16.648414 0 Loop time of 0.971631 on 1 procs for 550 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 = -16.647596669 -16.6484140475 -16.6484140475 Force two-norm initial, final = 0.14094 4.56655e-10 Force max component initial, final = 0.133264 4.13989e-10 Final line search alpha, max atom move = 1 4.13989e-10 Iterations, force evaluations = 550 1099 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80831 | 0.80831 | 0.80831 | 0.0 | 83.19 Neigh | 0.016972 | 0.016972 | 0.016972 | 0.0 | 1.75 Comm | 0.035347 | 0.035347 | 0.035347 | 0.0 | 3.64 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.07 Other | | 0.1101 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62900 ave 62900 max 62900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62900 Ave neighs/atom = 542.241 Neighbor list builds = 17 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 : 217507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217507 -16.657534 -16.657534 -82.964047 9.6409548 -5.0807043 -253.45239 -16.657534 0 217600 -16.658569 -16.658569 0.80605134 0.41882722 0.99297946 1.0063473 -16.658569 0 217700 -16.658572 -16.658572 -0.073184854 -0.042250517 -0.15597415 -0.021329892 -16.658572 0 217800 -16.658572 -16.658572 -0.0018957086 -0.0042808881 -0.0013149993 -9.1238473e-05 -16.658572 0 217900 -16.658572 -16.658572 7.884382e-05 -2.0267737e-05 0.00013938136 0.00011741784 -16.658572 0 218000 -16.658572 -16.658572 1.3564767e-05 5.6204867e-06 2.559803e-05 9.4757827e-06 -16.658572 0 218100 -16.658572 -16.658572 1.024252e-07 -5.2203091e-08 5.1501973e-07 -1.5554104e-07 -16.658572 0 218157 -16.658572 -16.658572 1.3416656e-08 4.3192256e-08 -2.2277643e-07 2.1983414e-07 -16.658572 0 Loop time of 1.19162 on 1 procs for 650 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 = -16.6575337628 -16.6585722611 -16.6585722611 Force two-norm initial, final = 0.1581 1.87677e-10 Force max component initial, final = 0.149569 1.31405e-10 Final line search alpha, max atom move = 1 1.31405e-10 Iterations, force evaluations = 650 1299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93805 | 0.93805 | 0.93805 | 0.0 | 78.72 Neigh | 0.026097 | 0.026097 | 0.026097 | 0.0 | 2.19 Comm | 0.087303 | 0.087303 | 0.087303 | 0.0 | 7.33 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.06 Other | | 0.1392 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 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 : 218157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218157 -16.668617 -16.668617 -88.485486 6.0859875 -3.1458258 -268.39662 -16.668617 0 218200 -16.669758 -16.669758 5.8574909 6.7208163 9.2103569 1.6412995 -16.669758 0 218300 -16.669825 -16.669825 2.1341029 0.50185366 1.0481396 4.8523154 -16.669825 0 218400 -16.669826 -16.669826 0.8926804 1.8385109 -0.26927093 1.1088013 -16.669826 0 218500 -16.669827 -16.669827 0.0028987074 -0.0065519079 0.020093964 -0.0048459337 -16.669827 0 218532 -16.669827 -16.669827 -0.0022224422 -0.0020238483 -0.0022253048 -0.0024181734 -16.669827 0 Loop time of 0.787818 on 1 procs for 375 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 = -16.6686170337 -16.6698267083 -16.6698267083 Force two-norm initial, final = 0.167697 2.3543e-06 Force max component initial, final = 0.158305 1.42634e-06 Final line search alpha, max atom move = 1 1.42634e-06 Iterations, force evaluations = 375 749 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64597 | 0.64597 | 0.64597 | 0.0 | 81.99 Neigh | 0.024777 | 0.024777 | 0.024777 | 0.0 | 3.15 Comm | 0.024196 | 0.024196 | 0.024196 | 0.0 | 3.07 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.06 Other | | 0.09228 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62994 ave 62994 max 62994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62994 Ave neighs/atom = 543.052 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 : 218532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218532 -16.680396 -16.680396 -92.186159 0.11916947 -1.9025852 -274.77506 -16.680396 0 218600 -16.681665 -16.681665 -19.15127 4.7264224 -19.765976 -42.414257 -16.681665 0 218700 -16.68169 -16.68169 0.021664032 -0.041758146 -0.07360038 0.18035062 -16.68169 0 218800 -16.68169 -16.68169 0.012572233 0.037755904 0.1044514 -0.10449061 -16.68169 0 218900 -16.68169 -16.68169 0.0065553648 -0.0020915272 -0.023159742 0.044917364 -16.68169 0 219000 -16.68169 -16.68169 -0.00097886353 -0.0022504036 -2.1853484e-05 -0.00066433349 -16.68169 0 219100 -16.68169 -16.68169 -6.6830999e-06 6.8440832e-05 5.0662819e-07 -8.899676e-05 -16.68169 0 219200 -16.68169 -16.68169 4.3170303e-05 -2.9558406e-06 0.00010716388 2.5302869e-05 -16.68169 0 219238 -16.68169 -16.68169 7.7750592e-09 2.8453399e-08 -2.2730675e-07 2.2217853e-07 -16.68169 0 Loop time of 1.54315 on 1 procs for 706 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6803963009 -16.6816901702 -16.6816901702 Force two-norm initial, final = 0.171825 5.9226e-09 Force max component initial, final = 0.161979 1.13166e-09 Final line search alpha, max atom move = 0.5 5.65829e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2358 | 1.2358 | 1.2358 | 0.0 | 80.09 Neigh | 0.068598 | 0.068598 | 0.068598 | 0.0 | 4.45 Comm | 0.059252 | 0.059252 | 0.059252 | 0.0 | 3.84 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.02 Modify | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 0.06 Other | | 0.1782 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 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 : 219238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219238 -16.692094 -16.692094 -90.133979 -9.8572188 3.2601375 -263.80486 -16.692094 0 219300 -16.693264 -16.693264 0.43387988 8.6367394 1.1763064 -8.5114061 -16.693264 0 219400 -16.693297 -16.693297 1.1265647 -0.026701208 1.7411282 1.6652671 -16.693297 0 219500 -16.693298 -16.693298 0.0042231974 -0.0012270273 0.0093804486 0.0045161708 -16.693298 0 219600 -16.693298 -16.693298 -0.00023901805 -0.000370432 0.00014559902 -0.00049222118 -16.693298 0 219700 -16.693298 -16.693298 4.7036419e-05 6.8303065e-05 0.00038141215 -0.00030860596 -16.693298 0 219800 -16.693298 -16.693298 0.00027857886 0.00016316357 0.00067739431 -4.8213166e-06 -16.693298 0 219900 -16.693298 -16.693298 3.652649e-05 4.7919635e-05 2.6887911e-05 3.4771923e-05 -16.693298 0 220000 -16.693298 -16.693298 -5.5641627e-05 -1.7154926e-05 1.3170528e-05 -0.00016294048 -16.693298 0 220100 -16.693298 -16.693298 2.5194756e-06 1.9562404e-06 2.8452514e-06 2.7569349e-06 -16.693298 0 220182 -16.693298 -16.693298 8.0285515e-08 1.3972968e-07 5.6314115e-08 4.4812748e-08 -16.693298 0 Loop time of 1.65065 on 1 procs for 944 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 = -16.6920942702 -16.6932978324 -16.6932978324 Force two-norm initial, final = 0.165214 9.8119e-11 Force max component initial, final = 0.155427 8.22736e-11 Final line search alpha, max atom move = 1 8.22736e-11 Iterations, force evaluations = 944 1885 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4017 | 1.4017 | 1.4017 | 0.0 | 84.92 Neigh | 0.030498 | 0.030498 | 0.030498 | 0.0 | 1.85 Comm | 0.057626 | 0.057626 | 0.057626 | 0.0 | 3.49 Output | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.02 Modify | 0.0010955 | 0.0010955 | 0.0010955 | 0.0 | 0.07 Other | | 0.1594 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63098 ave 63098 max 63098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63098 Ave neighs/atom = 543.948 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220182 -16.702457 -16.702457 -79.799246 -21.877247 10.074318 -227.59481 -16.702457 0 220200 -16.703209 -16.703209 13.25978 20.533525 2.8203175 16.425499 -16.703209 0 220300 -16.703341 -16.703341 -0.32002548 -1.8156181 -0.94623193 1.8017736 -16.703341 0 220400 -16.703343 -16.703343 -0.21046926 -2.5986705 -0.12041026 2.087673 -16.703343 0 220500 -16.703344 -16.703344 -0.20537827 -0.19081674 -0.12128597 -0.30403211 -16.703344 0 220600 -16.703344 -16.703344 0.0045660312 0.02866461 -0.096696917 0.081730401 -16.703344 0 220700 -16.703344 -16.703344 -0.0016816214 -0.0026981726 -0.008796471 0.0064497793 -16.703344 0 220800 -16.703344 -16.703344 0.0019407532 0.0071457289 -0.0076052391 0.0062817697 -16.703344 0 220803 -16.703344 -16.703344 0.0039054846 0.0069807202 0.0031995295 0.0015362041 -16.703344 0 Loop time of 0.999834 on 1 procs for 621 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7024569211 -16.7033444113 -16.7033444113 Force two-norm initial, final = 0.143203 5.34241e-06 Force max component initial, final = 0.134025 4.10869e-06 Final line search alpha, max atom move = 1 4.10869e-06 Iterations, force evaluations = 621 1241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81373 | 0.81373 | 0.81373 | 0.0 | 81.39 Neigh | 0.032833 | 0.032833 | 0.032833 | 0.0 | 3.28 Comm | 0.041935 | 0.041935 | 0.041935 | 0.0 | 4.19 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.02 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.09 Other | | 0.1102 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220803 -16.709869 -16.709869 -55.024875 -31.421036 22.17863 -155.83222 -16.709869 0 220900 -16.710286 -16.710286 0.16147609 0.31112651 0.24821719 -0.074915433 -16.710286 0 221000 -16.710287 -16.710287 0.015431019 -0.10297767 0.089245646 0.060025078 -16.710287 0 221100 -16.710287 -16.710287 1.5558037e-05 0.0060860843 -0.0020420203 -0.0039973898 -16.710287 0 221200 -16.710287 -16.710287 -2.8607562e-05 1.0313876e-05 -4.8082156e-05 -4.8054407e-05 -16.710287 0 221300 -16.710287 -16.710287 -1.0877175e-05 -2.481119e-05 -8.2320734e-06 4.1173892e-07 -16.710287 0 221400 -16.710287 -16.710287 -8.755732e-08 5.96074e-10 -1.7194465e-07 -9.1323381e-08 -16.710287 0 221500 -16.710287 -16.710287 -1.5377653e-08 8.6405917e-09 -3.4804638e-08 -1.9968911e-08 -16.710287 0 221509 -16.710287 -16.710287 2.4810367e-09 1.8021028e-09 2.770522e-09 2.8704852e-09 -16.710287 0 Loop time of 1.62529 on 1 procs for 706 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 = -16.7098685818 -16.7102866929 -16.7102866929 Force two-norm initial, final = 0.1004 3.43408e-12 Force max component initial, final = 0.0917263 1.68975e-12 Final line search alpha, max atom move = 1 1.68975e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3455 | 1.3455 | 1.3455 | 0.0 | 82.78 Neigh | 0.014732 | 0.014732 | 0.014732 | 0.0 | 0.91 Comm | 0.072789 | 0.072789 | 0.072789 | 0.0 | 4.48 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.02 Modify | 0.00096917 | 0.00096917 | 0.00096917 | 0.0 | 0.06 Other | | 0.191 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63210 ave 63210 max 63210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63210 Ave neighs/atom = 544.914 Neighbor list builds = 13 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 : 221509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221509 -16.712929 -16.712929 -22.884169 -42.671184 35.149639 -61.130963 -16.712929 0 221600 -16.712993 -16.712993 -0.46710704 0.65363702 -0.53764841 -1.5173097 -16.712993 0 221700 -16.712993 -16.712993 -0.0014012871 -0.0028835766 -0.012449773 0.011129489 -16.712993 0 221800 -16.712993 -16.712993 3.7662898e-05 0.00082793998 0.00021430566 -0.00092925695 -16.712993 0 221891 -16.712993 -16.712993 4.5935372e-07 3.2612203e-09 -5.8066349e-07 1.9554634e-06 -16.712993 0 Loop time of 0.668023 on 1 procs for 382 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7129290568 -16.7129934214 -16.7129934214 Force two-norm initial, final = 0.0503299 3.11933e-09 Force max component initial, final = 0.0359729 1.15073e-09 Final line search alpha, max atom move = 1 1.15073e-09 Iterations, force evaluations = 382 763 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55342 | 0.55342 | 0.55342 | 0.0 | 82.84 Neigh | 0.004899 | 0.004899 | 0.004899 | 0.0 | 0.73 Comm | 0.029215 | 0.029215 | 0.029215 | 0.0 | 4.37 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.11 Other | | 0.07962 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 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 : 221891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221891 -16.711364 -16.711364 12.745149 -46.87266 44.70006 40.408047 -16.711364 0 221900 -16.711387 -16.711387 9.4414169 -8.1071393 17.450364 18.981026 -16.711387 0 222000 -16.711394 -16.711394 -0.094725937 -0.076097109 -0.12006771 -0.088012988 -16.711394 0 222100 -16.711394 -16.711394 -0.020923294 -0.052974247 0.0085519523 -0.018347588 -16.711394 0 222200 -16.711394 -16.711394 -0.00011537677 0.00038918614 -0.00049548824 -0.0002398282 -16.711394 0 222259 -16.711394 -16.711394 7.5736059e-08 3.0896083e-06 1.6539269e-06 -4.516327e-06 -16.711394 0 Loop time of 0.621658 on 1 procs for 368 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 = -16.7113641066 -16.7113943742 -16.7113943742 Force two-norm initial, final = 0.0457858 4.03888e-08 Force max component initial, final = 0.0275795 7.80936e-09 Final line search alpha, max atom move = 0.5 3.90468e-09 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52903 | 0.52903 | 0.52903 | 0.0 | 85.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023299 | 0.023299 | 0.023299 | 0.0 | 3.75 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.07 Other | | 0.06875 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63210 ave 63210 max 63210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63210 Ave neighs/atom = 544.914 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 : 222259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222259 -16.706254 -16.706254 41.305671 -49.657588 51.144387 122.43021 -16.706254 0 222300 -16.706479 -16.706479 0.57830238 -0.10213937 -0.34429759 2.1813441 -16.706479 0 222400 -16.706487 -16.706487 1.5731398 1.4684585 0.63548532 2.6154757 -16.706487 0 222500 -16.706488 -16.706488 0.26791891 0.9449426 0.21934362 -0.36052949 -16.706488 0 222600 -16.706488 -16.706488 0.22892252 -0.22561918 0.91650277 -0.0041160227 -16.706488 0 222700 -16.706488 -16.706488 0.0060340107 0.0047808604 0.0039147981 0.0094063737 -16.706488 0 222800 -16.706488 -16.706488 1.4548765e-05 3.3613378e-07 0.00016132565 -0.00011801549 -16.706488 0 222900 -16.706488 -16.706488 2.7520731e-07 -3.4797368e-07 2.3272831e-07 9.4086731e-07 -16.706488 0 222959 -16.706488 -16.706488 -1.5077979e-09 -1.3049731e-09 -2.3080908e-09 -9.1032981e-10 -16.706488 0 Loop time of 1.15933 on 1 procs for 700 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 = -16.7062540815 -16.7064883449 -16.7064883449 Force two-norm initial, final = 0.0876585 2.49038e-12 Force max component initial, final = 0.0720413 1.35821e-12 Final line search alpha, max atom move = 1 1.35821e-12 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97674 | 0.97674 | 0.97674 | 0.0 | 84.25 Neigh | 0.0061419 | 0.0061419 | 0.0061419 | 0.0 | 0.53 Comm | 0.046186 | 0.046186 | 0.046186 | 0.0 | 3.98 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.02 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.08 Other | | 0.129 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 222959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222959 -16.700101 -16.700101 54.13801 11.261677 -1.0454121 152.19777 -16.700101 0 223000 -16.700431 -16.700431 -1.829141 -1.2708287 0.71428082 -4.930875 -16.700431 0 223100 -16.700443 -16.700443 -0.38076031 -0.47266628 -0.21543416 -0.45418048 -16.700443 0 223200 -16.700443 -16.700443 -0.010294242 0.0042563396 -0.040956491 0.0058174242 -16.700443 0 223300 -16.700443 -16.700443 -0.035511284 -0.065377016 -0.019790897 -0.021365939 -16.700443 0 223400 -16.700443 -16.700443 -0.0014539386 -0.0024291754 0.0010962973 -0.0030289376 -16.700443 0 223500 -16.700443 -16.700443 -0.00029034039 -0.00058528608 -0.00023305917 -5.267593e-05 -16.700443 0 223600 -16.700443 -16.700443 2.0856332e-06 -2.9658443e-05 5.6434604e-07 3.5350996e-05 -16.700443 0 223700 -16.700443 -16.700443 2.4511673e-06 6.5549024e-07 4.7966939e-06 1.9013177e-06 -16.700443 0 223775 -16.700443 -16.700443 -1.5238971e-09 3.8796138e-09 -5.0945471e-09 -3.3567581e-09 -16.700443 0 Loop time of 1.46511 on 1 procs for 816 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 = -16.7001007353 -16.7004431687 -16.7004431687 Force two-norm initial, final = 0.0957773 2.58581e-11 Force max component initial, final = 0.0895743 5.74392e-12 Final line search alpha, max atom move = 0.5 2.87196e-12 Iterations, force evaluations = 816 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2389 | 1.2389 | 1.2389 | 0.0 | 84.56 Neigh | 0.01523 | 0.01523 | 0.01523 | 0.0 | 1.04 Comm | 0.050744 | 0.050744 | 0.050744 | 0.0 | 3.46 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.02 Modify | 0.00092769 | 0.00092769 | 0.00092769 | 0.0 | 0.06 Other | | 0.159 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 223775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223775 -16.692461 -16.692461 67.502473 -39.234436 45.522455 196.2194 -16.692461 0 223800 -16.69296 -16.69296 -0.25058257 0.1394744 1.0713122 -1.9625343 -16.69296 0 223900 -16.693009 -16.693009 -0.027440171 -0.14919611 -0.64040652 0.70728212 -16.693009 0 224000 -16.693009 -16.693009 0.21347316 0.25249129 0.23805604 0.14987214 -16.693009 0 224100 -16.693009 -16.693009 -0.0076535808 0.014668918 0.028708982 -0.066338642 -16.693009 0 224142 -16.693009 -16.693009 0.0047067968 0.015364067 0.013400861 -0.014644538 -16.693009 0 Loop time of 0.59999 on 1 procs for 367 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6924612998 -16.6930094139 -16.6930094139 Force two-norm initial, final = 0.128009 1.58574e-05 Force max component initial, final = 0.115512 9.04895e-06 Final line search alpha, max atom move = 1 9.04895e-06 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49703 | 0.49703 | 0.49703 | 0.0 | 82.84 Neigh | 0.013505 | 0.013505 | 0.013505 | 0.0 | 2.25 Comm | 0.022715 | 0.022715 | 0.022715 | 0.0 | 3.79 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.07 Other | | 0.06619 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 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 : 224142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224142 -16.684766 -16.684766 70.258176 -36.001032 41.584642 205.19092 -16.684766 0 224200 -16.685333 -16.685333 -4.5191131 -10.641654 -4.8058963 1.8902111 -16.685333 0 224300 -16.685351 -16.685351 1.508421 3.0983509 3.6107762 -2.1838641 -16.685351 0 224400 -16.685353 -16.685353 0.59014166 0.5217424 1.8110185 -0.56233591 -16.685353 0 224500 -16.685353 -16.685353 0.073382646 0.3789245 -0.16308832 0.0043117512 -16.685353 0 224600 -16.685353 -16.685353 0.0034885009 0.0024066915 0.0022192418 0.0058395695 -16.685353 0 224700 -16.685353 -16.685353 -0.00023081282 -0.00018092263 -0.00019470822 -0.00031680762 -16.685353 0 224800 -16.685353 -16.685353 6.017154e-07 6.2435382e-07 5.7671177e-07 6.040806e-07 -16.685353 0 224900 -16.685353 -16.685353 -5.1588469e-08 -2.003447e-08 -4.7802518e-08 -8.692842e-08 -16.685353 0 224985 -16.685353 -16.685353 -3.8615737e-09 -1.3927272e-09 3.0707738e-10 -1.0499071e-08 -16.685353 0 Loop time of 2.30612 on 1 procs for 843 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6847658165 -16.6853527944 -16.6853527944 Force two-norm initial, final = 0.132565 6.2991e-12 Force max component initial, final = 0.120831 6.18228e-12 Final line search alpha, max atom move = 1 6.18228e-12 Iterations, force evaluations = 843 1685 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9607 | 1.9607 | 1.9607 | 0.0 | 85.02 Neigh | 0.035322 | 0.035322 | 0.035322 | 0.0 | 1.53 Comm | 0.067391 | 0.067391 | 0.067391 | 0.0 | 2.92 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.01 Modify | 0.0011923 | 0.0011923 | 0.0011923 | 0.0 | 0.05 Other | | 0.2412 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 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 : 224985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224985 -16.677747 -16.677747 65.171825 -31.906955 36.033233 191.3892 -16.677747 0 225000 -16.678183 -16.678183 -24.66391 1.9784131 -53.614793 -22.35535 -16.678183 0 225100 -16.678255 -16.678255 -0.23966902 -0.29970627 -2.1698803 1.7505795 -16.678255 0 225200 -16.678256 -16.678256 -0.058687183 -0.14325852 -0.014102577 -0.01870045 -16.678256 0 225300 -16.678256 -16.678256 0.00075379647 0.020553532 0.01705352 -0.035345663 -16.678256 0 225400 -16.678256 -16.678256 0.0019016194 0.00054098461 0.0014242971 0.0037395764 -16.678256 0 225500 -16.678256 -16.678256 8.3820778e-06 -4.0290633e-09 3.9312641e-06 2.1218998e-05 -16.678256 0 225600 -16.678256 -16.678256 2.986802e-07 3.8180991e-07 1.0047473e-07 4.1375595e-07 -16.678256 0 225700 -16.678256 -16.678256 -6.1233812e-09 -1.5496012e-08 -2.3680644e-09 -5.0606709e-10 -16.678256 0 225728 -16.678256 -16.678256 -9.686127e-09 -9.3479216e-09 -9.9918314e-09 -9.7186279e-09 -16.678256 0 Loop time of 1.22817 on 1 procs for 743 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6777470507 -16.6782557586 -16.6782557586 Force two-norm initial, final = 0.123174 1.03125e-11 Force max component initial, final = 0.112742 5.88748e-12 Final line search alpha, max atom move = 1 5.88748e-12 Iterations, force evaluations = 743 1485 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0198 | 1.0198 | 1.0198 | 0.0 | 83.03 Neigh | 0.017287 | 0.017287 | 0.017287 | 0.0 | 1.41 Comm | 0.051128 | 0.051128 | 0.051128 | 0.0 | 4.16 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.02 Modify | 0.0011137 | 0.0011137 | 0.0011137 | 0.0 | 0.09 Other | | 0.1386 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63090 ave 63090 max 63090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63090 Ave neighs/atom = 543.879 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 : 225728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225728 -16.671767 -16.671767 56.408376 -25.899445 29.518642 165.60593 -16.671767 0 225800 -16.672144 -16.672144 10.340447 12.729736 10.910177 7.3814281 -16.672144 0 225900 -16.672147 -16.672147 0.058462537 -0.007519817 -0.026499024 0.20940645 -16.672147 0 226000 -16.672147 -16.672147 -0.0022915233 -0.0084264462 -0.0053252227 0.006877099 -16.672147 0 226023 -16.672147 -16.672147 0.0006620194 -0.0014366602 0.00090060526 0.0025221132 -16.672147 0 Loop time of 0.746342 on 1 procs for 295 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 = -16.6717671265 -16.6721474806 -16.6721474806 Force two-norm initial, final = 0.106194 3.67236e-06 Force max component initial, final = 0.0975851 1.48614e-06 Final line search alpha, max atom move = 1 1.48614e-06 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60297 | 0.60297 | 0.60297 | 0.0 | 80.79 Neigh | 0.013544 | 0.013544 | 0.013544 | 0.0 | 1.81 Comm | 0.034702 | 0.034702 | 0.034702 | 0.0 | 4.65 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.05 Other | | 0.09467 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63058 ave 63058 max 63058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63058 Ave neighs/atom = 543.603 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 : 226023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226023 -16.667018 -16.667018 44.843612 -19.860234 22.628054 131.76302 -16.667018 0 226100 -16.667259 -16.667259 -1.8312381 -1.2885873 -8.5309641 4.3258371 -16.667259 0 226200 -16.667263 -16.667263 -0.2302321 -1.1407181 -0.76897805 1.2189998 -16.667263 0 226300 -16.667264 -16.667264 0.13638949 -0.36113633 -0.28018545 1.0504903 -16.667264 0 226400 -16.667264 -16.667264 0.072646829 -0.098149923 0.16765665 0.14843376 -16.667264 0 226500 -16.667264 -16.667264 -0.00065073669 -0.001248658 -0.0020570319 0.0013534798 -16.667264 0 226600 -16.667264 -16.667264 -1.9291069e-06 -5.1037712e-06 2.530597e-05 -2.598952e-05 -16.667264 0 226700 -16.667264 -16.667264 6.3181383e-08 5.5641617e-08 6.5399549e-08 6.8502982e-08 -16.667264 0 226750 -16.667264 -16.667264 -1.7125342e-08 -2.5878869e-08 -1.7787408e-08 -7.7097508e-09 -16.667264 0 Loop time of 1.25095 on 1 procs for 727 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6670181803 -16.6672637917 -16.6672637917 Force two-norm initial, final = 0.0843547 1.91497e-11 Force max component initial, final = 0.0776649 1.5258e-11 Final line search alpha, max atom move = 1 1.5258e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0238 | 1.0238 | 1.0238 | 0.0 | 81.84 Neigh | 0.037967 | 0.037967 | 0.037967 | 0.0 | 3.04 Comm | 0.046468 | 0.046468 | 0.046468 | 0.0 | 3.71 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.02 Modify | 0.0010107 | 0.0010107 | 0.0010107 | 0.0 | 0.08 Other | | 0.1414 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 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 : 226750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226750 -16.663582 -16.663582 31.314995 -15.407029 15.463335 93.888679 -16.663582 0 226800 -16.663708 -16.663708 -0.91332994 2.401558 -1.7572146 -3.3843332 -16.663708 0 226900 -16.663711 -16.663711 0.14256121 0.41215994 0.083124232 -0.067600543 -16.663711 0 227000 -16.663711 -16.663711 0.13785895 0.13135665 0.22357561 0.058644579 -16.663711 0 227100 -16.663711 -16.663711 -0.015188576 0.017813914 -0.020274843 -0.043104801 -16.663711 0 227200 -16.663711 -16.663711 0.0081422389 0.0033394051 0.013195665 0.0078916463 -16.663711 0 227300 -16.663711 -16.663711 0.00090886112 -0.0019726343 0.0025184744 0.0021807432 -16.663711 0 227380 -16.663711 -16.663711 0.00024783912 0.00054431463 -0.00015623693 0.00035543966 -16.663711 0 Loop time of 1.22835 on 1 procs for 630 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 = -16.6635824623 -16.6637112492 -16.6637112492 Force two-norm initial, final = 0.0602405 4.01144e-07 Force max component initial, final = 0.0553537 3.20974e-07 Final line search alpha, max atom move = 1 3.20974e-07 Iterations, force evaluations = 630 1259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.045 | 1.045 | 1.045 | 0.0 | 85.08 Neigh | 0.011222 | 0.011222 | 0.011222 | 0.0 | 0.91 Comm | 0.041872 | 0.041872 | 0.041872 | 0.0 | 3.41 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.02 Modify | 0.00096345 | 0.00096345 | 0.00096345 | 0.0 | 0.08 Other | | 0.129 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 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 : 227380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227380 -16.661494 -16.661494 19.744147 -8.4125726 9.8365887 57.808425 -16.661494 0 227400 -16.661539 -16.661539 3.9088372 5.0507458 4.2028851 2.4728806 -16.661539 0 227500 -16.661542 -16.661542 0.38320152 0.58565533 0.14871586 0.41523337 -16.661542 0 227600 -16.661543 -16.661543 0.055235687 0.14340048 0.0064236405 0.015882943 -16.661543 0 227700 -16.661543 -16.661543 0.00092875803 -0.0059265394 0.011301681 -0.002588868 -16.661543 0 227800 -16.661543 -16.661543 0.00015839066 -0.0013193486 -6.2586265e-06 0.0018007792 -16.661543 0 227900 -16.661543 -16.661543 -0.0001964417 -0.00078376016 -0.0011947668 0.0013892018 -16.661543 0 227901 -16.661543 -16.661543 -0.00031877622 0.00085645172 5.6279201e-05 -0.0018690596 -16.661543 0 Loop time of 1.22113 on 1 procs for 521 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6614936595 -16.6615425474 -16.6615425474 Force two-norm initial, final = 0.0369954 1.62462e-06 Force max component initial, final = 0.0340877 1.10212e-06 Final line search alpha, max atom move = 1 1.10212e-06 Iterations, force evaluations = 521 1041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0351 | 1.0351 | 1.0351 | 0.0 | 84.77 Neigh | 0.0044839 | 0.0044839 | 0.0044839 | 0.0 | 0.37 Comm | 0.034266 | 0.034266 | 0.034266 | 0.0 | 2.81 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.06 Other | | 0.1463 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227901 -16.660758 -16.660758 6.8591521 -3.8551379 3.3725538 21.06004 -16.660758 0 228000 -16.660765 -16.660765 0.0020626044 0.017108926 -0.0016462931 -0.0092748197 -16.660765 0 228100 -16.660765 -16.660765 0.00020677514 -0.00059885112 0.0010720886 0.00014708788 -16.660765 0 228200 -16.660765 -16.660765 1.3567961e-05 -4.1024196e-05 -1.4807504e-05 9.6535583e-05 -16.660765 0 228263 -16.660765 -16.660765 -4.5156582e-09 -1.0294873e-07 3.2310289e-07 -2.3370113e-07 -16.660765 0 Loop time of 1.17488 on 1 procs for 362 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6607584258 -16.6607648927 -16.6607648927 Force two-norm initial, final = 0.0135096 6.28991e-09 Force max component initial, final = 0.0124197 1.14037e-09 Final line search alpha, max atom move = 0.5 5.70183e-10 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98041 | 0.98041 | 0.98041 | 0.0 | 83.45 Neigh | 0.0026009 | 0.0026009 | 0.0026009 | 0.0 | 0.22 Comm | 0.024663 | 0.024663 | 0.024663 | 0.0 | 2.10 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.04 Other | | 0.1666 | | | 14.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 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 : 228263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228263 -16.66137 -16.66137 -5.7609435 2.2065369 -2.7659748 -16.723393 -16.66137 0 228300 -16.661374 -16.661374 0.4797042 0.83201798 0.44680147 0.16029315 -16.661374 0 228400 -16.661374 -16.661374 0.40940312 0.14259252 0.48928439 0.59633244 -16.661374 0 228500 -16.661374 -16.661374 0.039517622 0.044994502 0.058833073 0.014725292 -16.661374 0 228600 -16.661374 -16.661374 0.0041113692 0.0038765052 0.0038485354 0.0046090671 -16.661374 0 228668 -16.661374 -16.661374 -0.0012500669 -0.0024071325 -0.0014195669 7.6498586e-05 -16.661374 0 Loop time of 1.23746 on 1 procs for 405 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 = -16.6613704016 -16.6613741756 -16.6613741756 Force two-norm initial, final = 0.0105902 1.78439e-06 Force max component initial, final = 0.00986266 1.41956e-06 Final line search alpha, max atom move = 1 1.41956e-06 Iterations, force evaluations = 405 809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0376 | 1.0376 | 1.0376 | 0.0 | 83.85 Neigh | 0.0021961 | 0.0021961 | 0.0021961 | 0.0 | 0.18 Comm | 0.027016 | 0.027016 | 0.027016 | 0.0 | 2.18 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.05 Other | | 0.17 | | | 13.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 228668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228668 -16.663335 -16.663335 -15.976229 9.0336809 -8.0046178 -48.957749 -16.663335 0 228700 -16.663373 -16.663373 -0.86652864 -1.1672231 1.2362791 -2.6686419 -16.663373 0 228800 -16.663374 -16.663374 -0.00065228288 -0.0041329764 0.048099507 -0.045923379 -16.663374 0 228900 -16.663374 -16.663374 -0.0038865774 0.0082725126 -0.028613595 0.0086813501 -16.663374 0 229000 -16.663374 -16.663374 -0.0064538716 0.017405311 -0.0041523566 -0.032614569 -16.663374 0 229100 -16.663374 -16.663374 -0.021566456 -0.039242404 -0.019408597 -0.0060483675 -16.663374 0 229200 -16.663374 -16.663374 2.9335258e-05 1.1882835e-05 5.1841314e-05 2.4281625e-05 -16.663374 0 229300 -16.663374 -16.663374 -5.4757526e-07 2.4413104e-07 -1.2770822e-06 -6.0977461e-07 -16.663374 0 229400 -16.663374 -16.663374 9.1304767e-08 9.6436315e-08 1.3076163e-08 1.6440182e-07 -16.663374 0 229500 -16.663374 -16.663374 1.5212388e-08 7.1958557e-08 2.3388497e-09 -2.8660243e-08 -16.663374 0 229507 -16.663374 -16.663374 2.6749782e-08 5.3435618e-08 -2.0852972e-09 2.8899026e-08 -16.663374 0 Loop time of 1.36292 on 1 procs for 839 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.663335307 -16.6633741629 -16.6633741629 Force two-norm initial, final = 0.0315572 3.98116e-11 Force max component initial, final = 0.028872 3.15092e-11 Final line search alpha, max atom move = 1 3.15092e-11 Iterations, force evaluations = 839 1677 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1402 | 1.1402 | 1.1402 | 0.0 | 83.66 Neigh | 0.0040901 | 0.0040901 | 0.0040901 | 0.0 | 0.30 Comm | 0.050787 | 0.050787 | 0.050787 | 0.0 | 3.73 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.02 Modify | 0.0010397 | 0.0010397 | 0.0010397 | 0.0 | 0.08 Other | | 0.1666 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229507 -16.666644 -16.666644 -27.054801 14.025847 -12.836253 -82.353997 -16.666644 0 229600 -16.666754 -16.666754 -2.4790955 -4.9682092 -2.9342228 0.46514556 -16.666754 0 229700 -16.666754 -16.666754 0.019539712 0.082393821 -0.33273944 0.30896476 -16.666754 0 229800 -16.666754 -16.666754 0.40331796 0.38647377 0.4687754 0.35470472 -16.666754 0 229900 -16.666754 -16.666754 0.11919754 0.17097202 0.18982799 -0.0032074042 -16.666754 0 230000 -16.666754 -16.666754 -0.00057470354 -0.0015173008 -0.00092415896 0.00071734915 -16.666754 0 230100 -16.666754 -16.666754 -9.7520665e-07 -7.2048238e-07 -4.4560437e-07 -1.7595332e-06 -16.666754 0 230200 -16.666754 -16.666754 -5.1139184e-10 -6.5822339e-08 -3.1018041e-08 9.5306205e-08 -16.666754 0 230224 -16.666754 -16.666754 4.0185376e-09 1.0541756e-08 1.4951218e-09 1.8734617e-11 -16.666754 0 Loop time of 1.11297 on 1 procs for 717 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 = -16.6666442821 -16.6667541255 -16.6667541255 Force two-norm initial, final = 0.0528654 2.56045e-11 Force max component initial, final = 0.0485623 6.21508e-12 Final line search alpha, max atom move = 0.5 3.10754e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9502 | 0.9502 | 0.9502 | 0.0 | 85.38 Neigh | 0.0058331 | 0.0058331 | 0.0058331 | 0.0 | 0.52 Comm | 0.041355 | 0.041355 | 0.041355 | 0.0 | 3.72 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.03 Modify | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 0.08 Other | | 0.1144 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230224 -16.671264 -16.671264 -38.509222 18.428541 -17.945463 -116.01074 -16.671264 0 230300 -16.671476 -16.671476 0.18973268 0.44746925 0.15263328 -0.03090449 -16.671476 0 230400 -16.671476 -16.671476 0.29097073 0.10931394 0.34977124 0.41382701 -16.671476 0 230500 -16.671476 -16.671476 0.0050240721 0.01267021 0.00443059 -0.0020285839 -16.671476 0 230600 -16.671476 -16.671476 1.6689286e-05 -6.7606637e-05 7.8693681e-06 0.00010980513 -16.671476 0 230700 -16.671476 -16.671476 3.7653237e-06 2.1455102e-06 6.2925557e-06 2.8579053e-06 -16.671476 0 230800 -16.671476 -16.671476 -1.1863561e-09 -1.065491e-09 1.3382089e-09 -3.8317863e-09 -16.671476 0 230835 -16.671476 -16.671476 -2.017893e-08 -3.2908925e-08 3.0876006e-10 -2.7936627e-08 -16.671476 0 Loop time of 1.07829 on 1 procs for 611 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 = -16.6712638647 -16.6714761526 -16.6714761526 Force two-norm initial, final = 0.0741515 2.55455e-11 Force max component initial, final = 0.0683979 1.93975e-11 Final line search alpha, max atom move = 1 1.93975e-11 Iterations, force evaluations = 611 1221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89127 | 0.89127 | 0.89127 | 0.0 | 82.66 Neigh | 0.0090089 | 0.0090089 | 0.0090089 | 0.0 | 0.84 Comm | 0.038559 | 0.038559 | 0.038559 | 0.0 | 3.58 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.032593 | 0.032593 | 0.032593 | 0.0 | 3.02 Other | | 0.1067 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 7 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 : 230835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230835 -16.677104 -16.677104 -49.406569 22.100126 -25.247875 -145.07196 -16.677104 0 230900 -16.677434 -16.677434 -0.31057186 -0.98815753 -0.37113046 0.42757242 -16.677434 0 231000 -16.677439 -16.677439 -0.27108361 -0.014976464 -0.5350655 -0.26320887 -16.677439 0 231100 -16.677439 -16.677439 -0.12162032 -0.094198537 -0.06670184 -0.20396059 -16.677439 0 231200 -16.677439 -16.677439 -0.00043386345 -0.0033335545 0.0019374428 9.4521355e-05 -16.677439 0 231300 -16.677439 -16.677439 1.2534601e-05 7.0568799e-05 -3.1909027e-05 -1.0559695e-06 -16.677439 0 231400 -16.677439 -16.677439 -2.7571549e-08 5.7808504e-07 -5.2991275e-08 -6.0780841e-07 -16.677439 0 231452 -16.677439 -16.677439 -6.2525726e-09 6.6352549e-09 -1.8490325e-08 -6.9026475e-09 -16.677439 0 Loop time of 1.02255 on 1 procs for 617 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6771040704 -16.6774390536 -16.6774390536 Force two-norm initial, final = 0.0928497 1.32498e-11 Force max component initial, final = 0.0855132 1.08966e-11 Final line search alpha, max atom move = 1 1.08966e-11 Iterations, force evaluations = 617 1233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84988 | 0.84988 | 0.84988 | 0.0 | 83.11 Neigh | 0.019484 | 0.019484 | 0.019484 | 0.0 | 1.91 Comm | 0.041651 | 0.041651 | 0.041651 | 0.0 | 4.07 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.02 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.08 Other | | 0.1104 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63026 ave 63026 max 63026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63026 Ave neighs/atom = 543.328 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 : 231452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231452 -16.683983 -16.683983 -56.690797 27.06543 -30.480998 -166.65682 -16.683983 0 231500 -16.684419 -16.684419 1.6021459 1.5047099 1.69546 1.6062679 -16.684419 0 231600 -16.684435 -16.684435 0.034136418 0.33177139 -0.20969107 -0.019671061 -16.684435 0 231700 -16.684435 -16.684435 -0.0018390065 -0.0012629333 -0.0023960045 -0.0018580816 -16.684435 0 231715 -16.684435 -16.684435 7.9076355e-05 -0.0011423016 0.00085978268 0.000519748 -16.684435 0 Loop time of 0.500001 on 1 procs for 263 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6839833258 -16.6844352069 -16.6844352069 Force two-norm initial, final = 0.107013 1.81489e-06 Force max component initial, final = 0.0982091 6.72873e-07 Final line search alpha, max atom move = 1 6.72873e-07 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39662 | 0.39662 | 0.39662 | 0.0 | 79.32 Neigh | 0.018641 | 0.018641 | 0.018641 | 0.0 | 3.73 Comm | 0.038338 | 0.038338 | 0.038338 | 0.0 | 7.67 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.08 Other | | 0.04591 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63026 ave 63026 max 63026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63026 Ave neighs/atom = 543.328 Neighbor list builds = 15 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 : 231715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231715 -16.691539 -16.691539 -62.230151 30.362945 -35.497828 -181.55557 -16.691539 0 231800 -16.69206 -16.69206 -2.092031 -1.8166787 -5.7574702 1.2980559 -16.69206 0 231900 -16.692072 -16.692072 0.21367424 -0.047872011 0.29810684 0.39078788 -16.692072 0 232000 -16.692072 -16.692072 0.04596461 -0.020650951 0.23918618 -0.080641398 -16.692072 0 232100 -16.692072 -16.692072 0.0054154455 0.0091801148 0.0027079655 0.0043582561 -16.692072 0 232181 -16.692072 -16.692072 1.4189673e-05 -1.9734913e-05 3.7780405e-05 2.4523528e-05 -16.692072 0 Loop time of 0.782882 on 1 procs for 466 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6915392358 -16.6920724992 -16.6920724992 Force two-norm initial, final = 0.116761 1.06003e-07 Force max component initial, final = 0.106955 2.22506e-08 Final line search alpha, max atom move = 0.5 1.11253e-08 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66757 | 0.66757 | 0.66757 | 0.0 | 85.27 Neigh | 0.009136 | 0.009136 | 0.009136 | 0.0 | 1.17 Comm | 0.028216 | 0.028216 | 0.028216 | 0.0 | 3.60 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.07 Other | | 0.07723 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63066 ave 63066 max 63066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63066 Ave neighs/atom = 543.672 Neighbor list builds = 9 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 : 232181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232181 -16.699109 -16.699109 -60.234519 34.594945 -40.06554 -175.23296 -16.699109 0 232200 -16.699561 -16.699561 4.134429 5.1208764 12.753877 -5.471466 -16.699561 0 232300 -16.699623 -16.699623 -0.3468262 -0.44517152 -0.65792403 0.062616959 -16.699623 0 232400 -16.699623 -16.699623 -0.0019865238 0.007816685 0.0086879451 -0.022464201 -16.699623 0 232500 -16.699623 -16.699623 0.0002814575 0.00013845998 -3.0408093e-05 0.00073632061 -16.699623 0 232555 -16.699623 -16.699623 -0.00076965646 -0.00081388176 -0.00094181299 -0.00055327464 -16.699623 0 Loop time of 0.635518 on 1 procs for 374 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 = -16.6991087234 -16.6996227093 -16.6996227093 Force two-norm initial, final = 0.114094 8.12805e-07 Force max component initial, final = 0.103195 5.54513e-07 Final line search alpha, max atom move = 1 5.54513e-07 Iterations, force evaluations = 374 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51705 | 0.51705 | 0.51705 | 0.0 | 81.36 Neigh | 0.016761 | 0.016761 | 0.016761 | 0.0 | 2.64 Comm | 0.025285 | 0.025285 | 0.025285 | 0.0 | 3.98 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.09 Other | | 0.07573 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63114 ave 63114 max 63114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63114 Ave neighs/atom = 544.086 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 : 232555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232555 -16.7056 -16.7056 -51.053785 36.305469 -40.718582 -148.74824 -16.7056 0 232600 -16.705953 -16.705953 -3.002174 -2.4834808 -4.7367999 -1.7862411 -16.705953 0 232700 -16.705968 -16.705968 -0.018296904 0.12416344 0.025215367 -0.20426952 -16.705968 0 232800 -16.705968 -16.705968 -0.37037899 -0.47905101 -0.3584934 -0.27359258 -16.705968 0 232900 -16.705968 -16.705968 0.030609097 0.017701014 -0.036968008 0.11109429 -16.705968 0 233000 -16.705968 -16.705968 -0.0021291125 -0.0038361651 0.00092387149 -0.0034750439 -16.705968 0 233100 -16.705968 -16.705968 -0.00016643195 -0.0010514426 0.0010866592 -0.00053451243 -16.705968 0 233200 -16.705968 -16.705968 0.00053910998 -8.900092e-06 0.00094088876 0.00068534127 -16.705968 0 233223 -16.705968 -16.705968 -0.00031949158 -0.00056983066 -0.00053033934 0.00014169526 -16.705968 0 Loop time of 1.05049 on 1 procs for 668 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 = -16.7055998137 -16.7059676812 -16.7059676812 Force two-norm initial, final = 0.098522 5.06589e-07 Force max component initial, final = 0.0875703 3.35318e-07 Final line search alpha, max atom move = 1 3.35318e-07 Iterations, force evaluations = 668 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87667 | 0.87667 | 0.87667 | 0.0 | 83.45 Neigh | 0.020923 | 0.020923 | 0.020923 | 0.0 | 1.99 Comm | 0.03965 | 0.03965 | 0.03965 | 0.0 | 3.77 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.02 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.07 Other | | 0.1122 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63114 ave 63114 max 63114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63114 Ave neighs/atom = 544.086 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233223 -16.709542 -16.709542 -29.270521 38.333446 -38.618199 -87.526809 -16.709542 0 233300 -16.709673 -16.709673 0.078777108 0.70172897 0.24787747 -0.71327512 -16.709673 0 233400 -16.709673 -16.709673 0.14418325 0.16003188 -0.054353926 0.32687179 -16.709673 0 233500 -16.709673 -16.709673 0.010189814 0.059184485 -0.017837064 -0.01077798 -16.709673 0 233600 -16.709673 -16.709673 0.0056864477 0.0086511827 -0.00027826604 0.0086864266 -16.709673 0 233642 -16.709673 -16.709673 0.0058190845 -0.0046612112 0.0077333253 0.014385139 -16.709673 0 Loop time of 0.687573 on 1 procs for 419 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 = -16.7095420279 -16.7096732631 -16.7096732631 Force two-norm initial, final = 0.0635929 1.00366e-05 Force max component initial, final = 0.0515148 8.46693e-06 Final line search alpha, max atom move = 1 8.46693e-06 Iterations, force evaluations = 419 837 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57713 | 0.57713 | 0.57713 | 0.0 | 83.94 Neigh | 0.0093558 | 0.0093558 | 0.0093558 | 0.0 | 1.36 Comm | 0.027369 | 0.027369 | 0.027369 | 0.0 | 3.98 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.03 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.09 Other | | 0.0729 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 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 : 233642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233642 -16.709435 -16.709435 2.6579099 36.79952 -32.45395 3.6281599 -16.709435 0 233700 -16.709437 -16.709437 0.01440237 -0.093538505 0.1260227 0.010722913 -16.709437 0 233800 -16.709437 -16.709437 0.00030456657 0.0011124493 -0.00056814069 0.00036939106 -16.709437 0 233900 -16.709437 -16.709437 6.444701e-05 7.2729298e-05 6.2426257e-05 5.8185477e-05 -16.709437 0 233997 -16.709437 -16.709437 2.410819e-08 2.0352462e-07 -4.6155137e-07 3.3035133e-07 -16.709437 0 Loop time of 0.594234 on 1 procs for 355 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 = -16.7094346812 -16.7094372376 -16.7094372376 Force two-norm initial, final = 0.0289632 2.01124e-09 Force max component initial, final = 0.0216556 3.68075e-10 Final line search alpha, max atom move = 0.5 1.84038e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50676 | 0.50676 | 0.50676 | 0.0 | 85.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022696 | 0.022696 | 0.022696 | 0.0 | 3.82 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.08 Other | | 0.06421 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233997 -16.704602 -16.704602 41.024752 32.131428 -23.323517 114.26635 -16.704602 0 234000 -16.704641 -16.704641 52.397161 1.0537514 19.630069 136.50766 -16.704641 0 234100 -16.704796 -16.704796 1.4210514 2.4177187 1.2487626 0.59667286 -16.704796 0 234200 -16.704798 -16.704798 0.39865904 -0.39123784 0.039207901 1.548007 -16.704798 0 234300 -16.704799 -16.704799 0.36101301 0.22188441 0.59086734 0.27028728 -16.704799 0 234400 -16.704799 -16.704799 0.001426912 0.0089453525 -0.01193755 0.007272933 -16.704799 0 234500 -16.704799 -16.704799 -1.6282762e-05 -0.00073854501 0.00039707507 0.00029262166 -16.704799 0 234519 -16.704799 -16.704799 -2.4089712e-06 3.6964014e-05 -2.5352672e-05 -1.8838255e-05 -16.704799 0 Loop time of 0.840985 on 1 procs for 522 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 = -16.7046018858 -16.7047989393 -16.7047989393 Force two-norm initial, final = 0.0754072 5.65732e-08 Force max component initial, final = 0.0672436 2.17561e-08 Final line search alpha, max atom move = 1 2.17561e-08 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69933 | 0.69933 | 0.69933 | 0.0 | 83.16 Neigh | 0.017785 | 0.017785 | 0.017785 | 0.0 | 2.11 Comm | 0.033665 | 0.033665 | 0.033665 | 0.0 | 4.00 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.03 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.09 Other | | 0.08924 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 234519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234519 -16.695792 -16.695792 75.334506 22.033364 -12.234609 216.20476 -16.695792 0 234600 -16.696458 -16.696458 6.1703951 1.8343469 10.295273 6.3815656 -16.696458 0 234700 -16.696463 -16.696463 0.0042937296 0.057930343 -0.057897838 0.012848684 -16.696463 0 234789 -16.696463 -16.696463 -0.00059418753 -5.1593208e-05 -0.001231567 -0.00049940242 -16.696463 0 Loop time of 0.533349 on 1 procs for 270 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 = -16.6957923322 -16.6964627743 -16.6964627743 Force two-norm initial, final = 0.136492 2.39135e-06 Force max component initial, final = 0.127256 7.25153e-07 Final line search alpha, max atom move = 1 7.25153e-07 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43612 | 0.43612 | 0.43612 | 0.0 | 81.77 Neigh | 0.022231 | 0.022231 | 0.022231 | 0.0 | 4.17 Comm | 0.017151 | 0.017151 | 0.017151 | 0.0 | 3.22 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.06 Other | | 0.05744 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63106 ave 63106 max 63106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63106 Ave neighs/atom = 544.017 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234789 -16.684725 -16.684725 99.544914 11.260932 -3.0439584 290.41777 -16.684725 0 234800 -16.685644 -16.685644 -13.418049 -13.316492 -11.972009 -14.965647 -16.685644 0 234900 -16.685863 -16.685863 0.17676286 0.49677526 0.16722171 -0.13370839 -16.685863 0 235000 -16.685863 -16.685863 0.050364609 0.0058883643 0.069892848 0.075312614 -16.685863 0 235100 -16.685863 -16.685863 0.00015132123 0.0017228909 0.00023962827 -0.0015085555 -16.685863 0 235200 -16.685863 -16.685863 -1.0943451e-05 -6.098543e-06 -1.1824065e-05 -1.4907744e-05 -16.685863 0 235300 -16.685863 -16.685863 -1.1436703e-07 -7.9843632e-08 -4.0462203e-08 -2.2279526e-07 -16.685863 0 235400 -16.685863 -16.685863 -2.555882e-09 -5.7982162e-10 1.686696e-09 -8.7745203e-09 -16.685863 0 235432 -16.685863 -16.685863 -1.7114443e-09 -4.8066392e-09 1.7546225e-09 -2.0823163e-09 -16.685863 0 Loop time of 1.00835 on 1 procs for 643 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.684725101 -16.6858634887 -16.6858634887 Force two-norm initial, final = 0.182064 3.55199e-12 Force max component initial, final = 0.170996 2.83173e-12 Final line search alpha, max atom move = 1 2.83173e-12 Iterations, force evaluations = 643 1285 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82872 | 0.82872 | 0.82872 | 0.0 | 82.19 Neigh | 0.032525 | 0.032525 | 0.032525 | 0.0 | 3.23 Comm | 0.04005 | 0.04005 | 0.04005 | 0.0 | 3.97 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.08 Other | | 0.106 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63090 ave 63090 max 63090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63090 Ave neighs/atom = 543.879 Neighbor list builds = 27 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235432 -16.673094 -16.673094 108.06503 -1.0628089 3.652095 321.60579 -16.673094 0 235500 -16.67443 -16.67443 -1.2873598 -1.0671258 -1.3633341 -1.4316195 -16.67443 0 235600 -16.674456 -16.674456 -0.46152223 -0.85430733 -0.27423391 -0.25602546 -16.674456 0 235700 -16.674457 -16.674457 -0.042571432 -0.023028594 -0.008611655 -0.096074046 -16.674457 0 235800 -16.674457 -16.674457 -0.00050834554 -0.00048444886 -0.00047020105 -0.00057038672 -16.674457 0 235867 -16.674457 -16.674457 0.0057847782 0.011581856 0.010805695 -0.0050332162 -16.674457 0 Loop time of 1.13226 on 1 procs for 435 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 = -16.673094128 -16.6744569196 -16.6744569196 Force two-norm initial, final = 0.201446 1.02003e-05 Force max component initial, final = 0.189447 6.82683e-06 Final line search alpha, max atom move = 1 6.82683e-06 Iterations, force evaluations = 435 869 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95388 | 0.95388 | 0.95388 | 0.0 | 84.25 Neigh | 0.013993 | 0.013993 | 0.013993 | 0.0 | 1.24 Comm | 0.028202 | 0.028202 | 0.028202 | 0.0 | 2.49 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.05 Other | | 0.1354 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 Neighbor list builds = 11 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 : 235867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235867 -16.661948 -16.661948 107.51197 -8.3033972 6.883757 323.95555 -16.661948 0 235900 -16.663224 -16.663224 -12.080839 20.58515 -40.77061 -16.057056 -16.663224 0 236000 -16.663302 -16.663302 0.85570988 1.5434555 0.32309941 0.70057473 -16.663302 0 236100 -16.663302 -16.663302 -0.063802926 0.042269516 -0.11929109 -0.11438721 -16.663302 0 236200 -16.663302 -16.663302 0.0051516416 0.004104526 -0.023354267 0.034704666 -16.663302 0 236300 -16.663302 -16.663302 0.000183894 -0.0014639738 -0.0016827497 0.0036984055 -16.663302 0 236400 -16.663302 -16.663302 3.9258491e-05 5.1637444e-05 5.7652306e-05 8.4857236e-06 -16.663302 0 236500 -16.663302 -16.663302 -6.7998941e-07 -6.58629e-07 -8.5296425e-07 -5.2837499e-07 -16.663302 0 236539 -16.663302 -16.663302 -1.3517946e-07 -2.6732894e-09 -1.0183445e-07 -3.0103063e-07 -16.663302 0 Loop time of 1.20216 on 1 procs for 672 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 = -16.6619478835 -16.6633019961 -16.6633019961 Force two-norm initial, final = 0.202754 2.54275e-10 Force max component initial, final = 0.190929 1.77408e-10 Final line search alpha, max atom move = 1 1.77408e-10 Iterations, force evaluations = 672 1343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99939 | 0.99939 | 0.99939 | 0.0 | 83.13 Neigh | 0.038916 | 0.038916 | 0.038916 | 0.0 | 3.24 Comm | 0.046025 | 0.046025 | 0.046025 | 0.0 | 3.83 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.02 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.08 Other | | 0.1167 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 21 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 : 236539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236539 -16.651841 -16.651841 99.681676 -13.731729 8.1348635 304.64189 -16.651841 0 236600 -16.652999 -16.652999 -6.9714644 -6.1539697 6.6740195 -21.434443 -16.652999 0 236700 -16.653025 -16.653025 0.18753204 -0.12286225 0.2057128 0.47974557 -16.653025 0 236800 -16.653025 -16.653025 0.057860781 0.020826446 0.17859993 -0.02584403 -16.653025 0 236900 -16.653026 -16.653026 -0.0033368365 -0.032415773 -0.0037479703 0.026153234 -16.653026 0 237000 -16.653026 -16.653026 -0.002144368 -0.0093835243 0.0043430968 -0.0013926765 -16.653026 0 237100 -16.653026 -16.653026 -1.5957926e-05 -9.4974438e-06 1.7282414e-05 -5.5658749e-05 -16.653026 0 237200 -16.653026 -16.653026 -5.9029856e-08 9.4254061e-09 4.0142512e-09 -1.9052922e-07 -16.653026 0 237300 -16.653026 -16.653026 -3.7508797e-09 -2.0802172e-08 2.6621193e-08 -1.707166e-08 -16.653026 0 237349 -16.653026 -16.653026 8.4512303e-10 8.0811063e-10 8.6211647e-10 8.65142e-10 -16.653026 0 Loop time of 1.2623 on 1 procs for 810 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6518406025 -16.6530255238 -16.6530255238 Force two-norm initial, final = 0.190594 1.38692e-12 Force max component initial, final = 0.179641 5.10139e-13 Final line search alpha, max atom move = 1 5.10139e-13 Iterations, force evaluations = 810 1619 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0497 | 1.0497 | 1.0497 | 0.0 | 83.16 Neigh | 0.027998 | 0.027998 | 0.027998 | 0.0 | 2.22 Comm | 0.049166 | 0.049166 | 0.049166 | 0.0 | 3.89 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.02 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.08 Other | | 0.1342 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 23 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237349 -16.64302 -16.64302 89.087473 -16.017709 8.5865808 274.69355 -16.64302 0 237400 -16.643949 -16.643949 -0.6366526 -1.6675123 0.76646808 -1.0089135 -16.643949 0 237500 -16.643973 -16.643973 -0.8654728 -0.13080031 -0.54546071 -1.9201574 -16.643973 0 237600 -16.643973 -16.643973 -0.029791309 -0.14190603 0.086515333 -0.033983231 -16.643973 0 237700 -16.643973 -16.643973 0.0062619794 0.0093264897 0.0031695108 0.0062899377 -16.643973 0 237792 -16.643973 -16.643973 -3.0943508e-06 -6.2557809e-06 3.5544119e-06 -6.5816835e-06 -16.643973 0 Loop time of 0.820785 on 1 procs for 443 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 = -16.6430197923 -16.6439734965 -16.6439734965 Force two-norm initial, final = 0.171715 1.05064e-07 Force max component initial, final = 0.162065 2.56363e-08 Final line search alpha, max atom move = 0.5 1.28181e-08 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69763 | 0.69763 | 0.69763 | 0.0 | 85.00 Neigh | 0.014276 | 0.014276 | 0.014276 | 0.0 | 1.74 Comm | 0.028734 | 0.028734 | 0.028734 | 0.0 | 3.50 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.07 Other | | 0.07942 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62898 ave 62898 max 62898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62898 Ave neighs/atom = 542.224 Neighbor list builds = 11 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 : 237792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237792 -16.635558 -16.635558 74.216161 -18.466985 6.7299484 234.38552 -16.635558 0 237800 -16.636062 -16.636062 -59.456824 -35.558273 -156.26756 13.455365 -16.636062 0 237900 -16.636264 -16.636264 -1.2914474 -0.53893681 -0.90252338 -2.4328821 -16.636264 0 238000 -16.636264 -16.636264 0.095466621 0.080691617 0.11069777 0.095010479 -16.636264 0 238100 -16.636264 -16.636264 0.00066847687 0.0045994143 0.006477534 -0.0090715177 -16.636264 0 238200 -16.636264 -16.636264 -4.684436e-05 -0.00016216577 -0.00023872528 0.00026035797 -16.636264 0 238300 -16.636264 -16.636264 -3.6128412e-05 -1.66822e-05 -4.8603698e-05 -4.3099339e-05 -16.636264 0 238400 -16.636264 -16.636264 1.595535e-05 2.823152e-05 3.7280651e-05 -1.764612e-05 -16.636264 0 238498 -16.636264 -16.636264 1.7785322e-09 5.0407579e-08 -2.3854336e-08 -2.1217645e-08 -16.636264 0 Loop time of 1.40126 on 1 procs for 706 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 = -16.6355583393 -16.6362640239 -16.6362640239 Force two-norm initial, final = 0.146698 6.94947e-10 Force max component initial, final = 0.138349 1.8125e-10 Final line search alpha, max atom move = 0.5 9.0625e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2099 | 1.2099 | 1.2099 | 0.0 | 86.34 Neigh | 0.010103 | 0.010103 | 0.010103 | 0.0 | 0.72 Comm | 0.046561 | 0.046561 | 0.046561 | 0.0 | 3.32 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.02 Modify | 0.00090623 | 0.00090623 | 0.00090623 | 0.0 | 0.06 Other | | 0.1335 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238498 -16.629418 -16.629418 61.139347 -16.807523 6.1733702 194.0522 -16.629418 0 238500 -16.629457 -16.629457 12.679015 40.838921 34.790276 -37.592152 -16.629457 0 238600 -16.629907 -16.629907 -1.1389043 -1.5415093 -2.2239657 0.34876197 -16.629907 0 238700 -16.629908 -16.629908 0.010231613 0.0057018697 0.0039150189 0.02107795 -16.629908 0 238800 -16.629908 -16.629908 0.00631988 -0.0010010372 0.0090133141 0.010947363 -16.629908 0 238883 -16.629908 -16.629908 1.417439e-05 6.0248806e-05 -1.386442e-05 -3.8612147e-06 -16.629908 0 Loop time of 0.768848 on 1 procs for 385 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6294177045 -16.6299075772 -16.6299075772 Force two-norm initial, final = 0.121486 2.61052e-07 Force max component initial, final = 0.114589 6.08221e-08 Final line search alpha, max atom move = 0.5 3.04111e-08 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61638 | 0.61638 | 0.61638 | 0.0 | 80.17 Neigh | 0.017673 | 0.017673 | 0.017673 | 0.0 | 2.30 Comm | 0.025878 | 0.025878 | 0.025878 | 0.0 | 3.37 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.06 Other | | 0.1084 | | | 14.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238883 -16.624567 -16.624567 48.942161 -13.516249 5.5756617 154.76707 -16.624567 0 238900 -16.624835 -16.624835 18.468529 22.879098 16.748598 15.777892 -16.624835 0 239000 -16.62488 -16.62488 0.035081054 -0.090313049 0.065359434 0.13019678 -16.62488 0 239100 -16.624881 -16.624881 0.010882679 -0.035379152 0.073524526 -0.0054973373 -16.624881 0 239200 -16.624881 -16.624881 0.00038252943 0.00029645929 0.00040978691 0.00044134209 -16.624881 0 239208 -16.624881 -16.624881 0.0027021047 0.0032559324 0.0013040444 0.0035463372 -16.624881 0 Loop time of 0.569904 on 1 procs for 325 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6245673404 -16.6248805318 -16.6248805318 Force two-norm initial, final = 0.0968135 3.01718e-06 Force max component initial, final = 0.0914226 2.09486e-06 Final line search alpha, max atom move = 1 2.09486e-06 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47218 | 0.47218 | 0.47218 | 0.0 | 82.85 Neigh | 0.0069892 | 0.0069892 | 0.0069892 | 0.0 | 1.23 Comm | 0.023791 | 0.023791 | 0.023791 | 0.0 | 4.17 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.04 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.09 Other | | 0.0662 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239208 -16.620966 -16.620966 35.789446 -11.069571 3.7193829 114.71853 -16.620966 0 239300 -16.621141 -16.621141 0.82620165 0.20503278 0.54144725 1.7321249 -16.621141 0 239400 -16.621141 -16.621141 0.071815917 0.09509509 0.0062808963 0.11407177 -16.621141 0 239500 -16.621141 -16.621141 0.00075960874 0.0013288144 0.00108152 -0.00013150821 -16.621141 0 239563 -16.621141 -16.621141 1.7527343e-08 1.0240112e-06 2.8124962e-06 -3.7839253e-06 -16.621141 0 Loop time of 0.663031 on 1 procs for 355 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6209664813 -16.621141359 -16.621141359 Force two-norm initial, final = 0.0717922 2.29977e-08 Force max component initial, final = 0.0677849 4.86371e-09 Final line search alpha, max atom move = 0.5 2.43186e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5431 | 0.5431 | 0.5431 | 0.0 | 81.91 Neigh | 0.016798 | 0.016798 | 0.016798 | 0.0 | 2.53 Comm | 0.02652 | 0.02652 | 0.02652 | 0.0 | 4.00 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.09 Other | | 0.07593 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63026 ave 63026 max 63026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63026 Ave neighs/atom = 543.328 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 : 239563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239563 -16.618568 -16.618568 23.371576 -8.3814433 2.2535433 76.242627 -16.618568 0 239600 -16.618644 -16.618644 0.11252141 -0.3375887 1.2695776 -0.59442463 -16.618644 0 239700 -16.618647 -16.618647 0.089864986 0.34370511 -0.12295577 0.048845619 -16.618647 0 239800 -16.618647 -16.618647 0.0030558221 0.0079535291 -0.01025526 0.011469197 -16.618647 0 239900 -16.618647 -16.618647 0.00030745868 0.00044810597 0.00014918956 0.00032508052 -16.618647 0 239918 -16.618647 -16.618647 -8.2047653e-08 -1.1874867e-06 -2.1905882e-06 3.1319319e-06 -16.618647 0 Loop time of 0.589812 on 1 procs for 355 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 = -16.6185684824 -16.6186467104 -16.6186467104 Force two-norm initial, final = 0.0477447 3.40793e-08 Force max component initial, final = 0.0450599 8.52733e-09 Final line search alpha, max atom move = 0.5 4.26366e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49022 | 0.49022 | 0.49022 | 0.0 | 83.11 Neigh | 0.0091531 | 0.0091531 | 0.0091531 | 0.0 | 1.55 Comm | 0.023673 | 0.023673 | 0.023673 | 0.0 | 4.01 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.03 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.08 Other | | 0.06611 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 239918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239918 -16.617346 -16.617346 13.932999 -1.5765158 2.825834 40.549679 -16.617346 0 240000 -16.617368 -16.617368 0.20447775 0.22155082 0.12885136 0.26303109 -16.617368 0 240088 -16.617368 -16.617368 0.0067768361 0.0090903842 0.0054170207 0.0058231033 -16.617368 0 Loop time of 0.361211 on 1 procs for 170 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 = -16.6173464813 -16.6173679595 -16.6173679595 Force two-norm initial, final = 0.0252311 7.39833e-06 Force max component initial, final = 0.0239686 5.37371e-06 Final line search alpha, max atom move = 1 5.37371e-06 Iterations, force evaluations = 170 340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30541 | 0.30541 | 0.30541 | 0.0 | 84.55 Neigh | 0.0091541 | 0.0091541 | 0.0091541 | 0.0 | 2.53 Comm | 0.012142 | 0.012142 | 0.012142 | 0.0 | 3.36 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.07 Other | | 0.03421 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 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 : 240088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240088 -16.617295 -16.617295 0.052602893 -1.0830931 -0.11845044 1.3593522 -16.617295 0 240100 -16.617295 -16.617295 0.070662986 -0.12449019 0.058652515 0.27782663 -16.617295 0 240200 -16.617295 -16.617295 -0.0014035309 -0.001662451 -0.00042949464 -0.0021186469 -16.617295 0 240300 -16.617295 -16.617295 1.9570538e-06 2.3271774e-06 1.6266127e-06 1.9173711e-06 -16.617295 0 240400 -16.617295 -16.617295 -1.4811784e-06 -1.0858372e-06 -1.7126543e-06 -1.6450437e-06 -16.617295 0 240500 -16.617295 -16.617295 7.4036775e-08 2.4746941e-07 -2.0123819e-08 -5.2352683e-09 -16.617295 0 240600 -16.617295 -16.617295 3.3980475e-08 5.7453181e-09 3.1244696e-08 6.4951411e-08 -16.617295 0 240700 -16.617295 -16.617295 2.1060581e-08 8.1903358e-08 6.2239939e-08 -8.0961555e-08 -16.617295 0 240759 -16.617295 -16.617295 -2.6750917e-09 -5.6064331e-09 -3.4843276e-09 1.0654855e-09 -16.617295 0 Loop time of 2.13761 on 1 procs for 671 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 = -16.6172952218 -16.6172952822 -16.6172952822 Force two-norm initial, final = 0.0011241 5.10359e-12 Force max component initial, final = 0.00080357 3.31421e-12 Final line search alpha, max atom move = 1 3.31421e-12 Iterations, force evaluations = 671 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7424 | 1.7424 | 1.7424 | 0.0 | 81.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08775 | 0.08775 | 0.08775 | 0.0 | 4.11 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.02 Modify | 0.0010326 | 0.0010326 | 0.0010326 | 0.0 | 0.05 Other | | 0.3061 | | | 14.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 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 : 240759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240759 -16.618405 -16.618405 -10.078827 3.6073739 -1.0925406 -32.751315 -16.618405 0 240800 -16.61842 -16.61842 0.23763809 1.1532707 -0.61215295 0.17179647 -16.61842 0 240900 -16.61842 -16.61842 -0.014916184 -0.1063959 -0.031736894 0.09338424 -16.61842 0 241000 -16.61842 -16.61842 -0.011490464 -0.013856874 0.0012085298 -0.021823049 -16.61842 0 241100 -16.61842 -16.61842 -5.4578491e-05 0.00071338828 -0.000597978 -0.00027914575 -16.61842 0 241118 -16.61842 -16.61842 -1.1348363e-06 -2.4829614e-05 -2.426311e-05 4.5688214e-05 -16.61842 0 Loop time of 0.769968 on 1 procs for 359 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6184051403 -16.6184204539 -16.6184204539 Force two-norm initial, final = 0.0205167 9.11866e-08 Force max component initial, final = 0.0193607 2.70082e-08 Final line search alpha, max atom move = 0.5 1.35041e-08 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63939 | 0.63939 | 0.63939 | 0.0 | 83.04 Neigh | 0.0054791 | 0.0054791 | 0.0054791 | 0.0 | 0.71 Comm | 0.027983 | 0.027983 | 0.027983 | 0.0 | 3.63 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.08 Other | | 0.09631 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241118 -16.620689 -16.620689 -20.208868 7.9684126 -1.4517825 -67.143234 -16.620689 0 241200 -16.620753 -16.620753 -2.4374616 -1.3231704 -0.34549742 -5.643717 -16.620753 0 241300 -16.620755 -16.620755 0.84949063 0.82901705 1.26528 0.45417481 -16.620755 0 241400 -16.620755 -16.620755 0.35816593 0.21367599 0.33929109 0.52153071 -16.620755 0 241500 -16.620755 -16.620755 0.0070602553 0.0049480882 0.0098133377 0.0064193401 -16.620755 0 241566 -16.620755 -16.620755 5.2876667e-06 -0.00018576567 0.00014765712 5.3971558e-05 -16.620755 0 Loop time of 0.832836 on 1 procs for 448 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 = -16.6206894982 -16.6207549125 -16.6207549125 Force two-norm initial, final = 0.042079 3.22904e-07 Force max component initial, final = 0.0396886 1.09791e-07 Final line search alpha, max atom move = 1 1.09791e-07 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69374 | 0.69374 | 0.69374 | 0.0 | 83.30 Neigh | 0.0089378 | 0.0089378 | 0.0089378 | 0.0 | 1.07 Comm | 0.032856 | 0.032856 | 0.032856 | 0.0 | 3.95 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.08 Other | | 0.09651 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 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 : 241566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241566 -16.624175 -16.624175 -32.017068 8.66339 -3.3718475 -101.34275 -16.624175 0 241600 -16.624313 -16.624313 -3.0866074 -6.8525111 2.8718078 -5.2791189 -16.624313 0 241700 -16.624326 -16.624326 -1.2553726 -2.0504106 1.0021204 -2.7178275 -16.624326 0 241800 -16.624326 -16.624326 -0.15183242 0.084776335 0.18298022 -0.72325382 -16.624326 0 241900 -16.624326 -16.624326 -0.050736139 0.054700234 -0.17715249 -0.029756159 -16.624326 0 242000 -16.624326 -16.624326 -0.0012358688 -0.0024849186 -0.00015542071 -0.0010672672 -16.624326 0 242100 -16.624326 -16.624326 -3.4330957e-05 -3.6852242e-05 -2.4379315e-05 -4.1761313e-05 -16.624326 0 242200 -16.624326 -16.624326 -1.9568211e-07 1.8358537e-06 -1.8575336e-06 -5.6536641e-07 -16.624326 0 242300 -16.624326 -16.624326 -2.5813475e-07 -2.7821682e-07 -2.7257858e-07 -2.2360886e-07 -16.624326 0 242400 -16.624326 -16.624326 1.3527816e-08 5.4302626e-09 3.5743034e-09 3.1578882e-08 -16.624326 0 242485 -16.624326 -16.624326 -8.9594529e-10 -1.3785742e-09 -3.5132609e-09 2.2039992e-09 -16.624326 0 Loop time of 1.93229 on 1 procs for 919 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 = -16.6241750047 -16.6243264572 -16.6243264572 Force two-norm initial, final = 0.0633313 2.76739e-12 Force max component initial, final = 0.0598962 2.07604e-12 Final line search alpha, max atom move = 1 2.07604e-12 Iterations, force evaluations = 919 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6139 | 1.6139 | 1.6139 | 0.0 | 83.52 Neigh | 0.015352 | 0.015352 | 0.015352 | 0.0 | 0.79 Comm | 0.070871 | 0.070871 | 0.070871 | 0.0 | 3.67 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.01 Modify | 0.0015452 | 0.0015452 | 0.0015452 | 0.0 | 0.08 Other | | 0.2303 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 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 : 242485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242485 -16.628904 -16.628904 -42.582241 11.419673 -4.8596274 -134.30677 -16.628904 0 242500 -16.629135 -16.629135 -21.744774 -19.073128 2.5627364 -48.723932 -16.629135 0 242600 -16.629176 -16.629176 0.048766389 0.094137523 0.033382192 0.018779453 -16.629176 0 242700 -16.629176 -16.629176 0.017328547 0.010831845 0.0045141062 0.03663969 -16.629176 0 242800 -16.629176 -16.629176 5.8436711e-05 5.3063318e-05 8.0771505e-05 4.147531e-05 -16.629176 0 242851 -16.629176 -16.629176 1.636196e-06 3.4088326e-05 3.6322667e-05 -6.5502405e-05 -16.629176 0 Loop time of 0.707642 on 1 procs for 366 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 = -16.6289040948 -16.6291757652 -16.6291757652 Force two-norm initial, final = 0.0839619 4.88653e-08 Force max component initial, final = 0.0793623 3.87055e-08 Final line search alpha, max atom move = 1 3.87055e-08 Iterations, force evaluations = 366 731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57217 | 0.57217 | 0.57217 | 0.0 | 80.86 Neigh | 0.014879 | 0.014879 | 0.014879 | 0.0 | 2.10 Comm | 0.02651 | 0.02651 | 0.02651 | 0.0 | 3.75 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.06 Other | | 0.0935 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62867 ave 62867 max 62867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62867 Ave neighs/atom = 541.957 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 : 242851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242851 -16.634918 -16.634918 -52.777183 13.177275 -5.3030113 -166.20581 -16.634918 0 242900 -16.63533 -16.63533 -1.4113706 -0.72490779 -0.56588232 -2.9433216 -16.63533 0 243000 -16.635342 -16.635342 0.68135667 -0.098962571 1.7586684 0.38436415 -16.635342 0 243100 -16.635343 -16.635343 -0.28397408 0.018077451 -0.52335665 -0.34664303 -16.635343 0 243200 -16.635343 -16.635343 0.028152337 -0.27583049 0.13262769 0.22765981 -16.635343 0 243300 -16.635343 -16.635343 -0.042310783 -0.037235943 -0.0014255556 -0.088270849 -16.635343 0 243400 -16.635343 -16.635343 -0.029326177 -0.012880158 -0.022956667 -0.052141706 -16.635343 0 243500 -16.635343 -16.635343 -0.0087147107 -0.0069553591 -0.0065557158 -0.012633057 -16.635343 0 243600 -16.635343 -16.635343 0.0019204182 -0.0016719012 0.0055142138 0.0019189419 -16.635343 0 243700 -16.635343 -16.635343 1.49747e-05 -5.7464604e-05 6.8315161e-05 3.4073543e-05 -16.635343 0 243800 -16.635343 -16.635343 -1.2272603e-05 -1.7404997e-05 -2.1512107e-05 2.0992958e-06 -16.635343 0 243817 -16.635343 -16.635343 -2.0049647e-06 -2.6543916e-06 -1.1556754e-06 -2.204827e-06 -16.635343 0 Loop time of 2.07678 on 1 procs for 966 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6349176178 -16.6353427975 -16.6353427975 Force two-norm initial, final = 0.103889 2.23575e-09 Force max component initial, final = 0.0981844 1.56746e-09 Final line search alpha, max atom move = 1 1.56746e-09 Iterations, force evaluations = 966 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7203 | 1.7203 | 1.7203 | 0.0 | 82.83 Neigh | 0.022158 | 0.022158 | 0.022158 | 0.0 | 1.07 Comm | 0.089495 | 0.089495 | 0.089495 | 0.0 | 4.31 Output | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.02 Modify | 0.0014956 | 0.0014956 | 0.0014956 | 0.0 | 0.07 Other | | 0.2429 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62828 ave 62828 max 62828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62828 Ave neighs/atom = 541.621 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 : 243817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243817 -16.64225 -16.64225 -63.392147 13.533735 -6.8339952 -196.87618 -16.64225 0 243900 -16.642856 -16.642856 0.25300313 1.6376673 -1.9345572 1.0558993 -16.642856 0 244000 -16.642859 -16.642859 0.047606645 0.10918534 0.31965502 -0.28602042 -16.642859 0 244100 -16.642859 -16.642859 -0.25742844 -0.41634586 -0.26546397 -0.090475492 -16.642859 0 244200 -16.642859 -16.642859 0.075195812 0.070438741 0.079986847 0.075161848 -16.642859 0 244300 -16.642859 -16.642859 4.5430061e-06 0.00028573361 4.178043e-05 -0.00031388503 -16.642859 0 244400 -16.642859 -16.642859 -1.3301919e-08 5.3523616e-07 -1.5040973e-07 -4.2473218e-07 -16.642859 0 244499 -16.642859 -16.642859 1.5335187e-08 1.5754323e-08 1.1318366e-08 1.8932872e-08 -16.642859 0 Loop time of 1.33318 on 1 procs for 682 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 = -16.6422502354 -16.6428594455 -16.6428594455 Force two-norm initial, final = 0.123035 1.65065e-11 Force max component initial, final = 0.116263 1.11806e-11 Final line search alpha, max atom move = 1 1.11806e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1099 | 1.1099 | 1.1099 | 0.0 | 83.25 Neigh | 0.017967 | 0.017967 | 0.017967 | 0.0 | 1.35 Comm | 0.051721 | 0.051721 | 0.051721 | 0.0 | 3.88 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.02 Modify | 0.0010793 | 0.0010793 | 0.0010793 | 0.0 | 0.08 Other | | 0.1523 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62860 ave 62860 max 62860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62860 Ave neighs/atom = 541.897 Neighbor list builds = 13 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244499 -16.650912 -16.650912 -73.226696 12.89548 -7.9327936 -224.64277 -16.650912 0 244500 -16.650952 -16.650952 38.34967 54.991294 47.085226 12.972491 -16.650952 0 244600 -16.651721 -16.651721 0.51195928 3.4711005 2.3923989 -4.3276216 -16.651721 0 244700 -16.651724 -16.651724 0.073278201 -0.21412645 0.25422424 0.17973682 -16.651724 0 244800 -16.651724 -16.651724 -0.076165615 -0.13263511 -0.033297597 -0.062564133 -16.651724 0 244900 -16.651724 -16.651724 0.013758233 0.024854722 0.030785887 -0.01436591 -16.651724 0 245000 -16.651724 -16.651724 -0.011750702 -0.0088490472 -0.0077155029 -0.018687555 -16.651724 0 245100 -16.651724 -16.651724 -0.0011070317 -0.0042381993 -0.0058003699 0.006717474 -16.651724 0 245200 -16.651724 -16.651724 0.0019355207 0.0020371429 0.0018513379 0.0019180812 -16.651724 0 245300 -16.651724 -16.651724 -0.00015117579 0.00012507903 -0.0004078255 -0.00017078091 -16.651724 0 245400 -16.651724 -16.651724 -6.081648e-07 9.8622378e-05 -4.264218e-05 -5.7804692e-05 -16.651724 0 245500 -16.651724 -16.651724 6.0995779e-07 1.6684337e-06 1.806572e-06 -1.6451323e-06 -16.651724 0 245600 -16.651724 -16.651724 -3.9099405e-08 -7.8116527e-07 1.6132607e-07 5.0254099e-07 -16.651724 0 245700 -16.651724 -16.651724 1.7161368e-07 3.4251909e-08 3.7326827e-07 1.0732085e-07 -16.651724 0 245800 -16.651724 -16.651724 -1.8999638e-07 -2.8719854e-07 -1.9718963e-07 -8.560098e-08 -16.651724 0 245900 -16.651724 -16.651724 5.5389261e-08 6.7800855e-08 4.3941917e-08 5.442501e-08 -16.651724 0 246000 -16.651724 -16.651724 -5.0072806e-09 -4.5889543e-09 8.1457511e-09 -1.8578638e-08 -16.651724 0 246072 -16.651724 -16.651724 -4.1086653e-10 4.6568727e-10 -1.0532597e-09 -6.4502715e-10 -16.651724 0 Loop time of 4.07325 on 1 procs for 1573 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6509122621 -16.6517236892 -16.6517236892 Force two-norm initial, final = 0.140391 1.47095e-12 Force max component initial, final = 0.132606 6.21483e-13 Final line search alpha, max atom move = 1 6.21483e-13 Iterations, force evaluations = 1573 3142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3302 | 3.3302 | 3.3302 | 0.0 | 81.76 Neigh | 0.017853 | 0.017853 | 0.017853 | 0.0 | 0.44 Comm | 0.17692 | 0.17692 | 0.17692 | 0.0 | 4.34 Output | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.02 Modify | 0.0027635 | 0.0027635 | 0.0027635 | 0.0 | 0.07 Other | | 0.5449 | | | 13.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62940 ave 62940 max 62940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62940 Ave neighs/atom = 542.586 Neighbor list builds = 13 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246072 -16.660816 -16.660816 -82.735248 10.772019 -7.0400391 -251.93772 -16.660816 0 246100 -16.661751 -16.661751 25.962491 33.10084 11.546707 33.239925 -16.661751 0 246200 -16.661832 -16.661832 -0.51737075 -0.11227757 -1.0150181 -0.42481659 -16.661832 0 246300 -16.661833 -16.661833 -0.75548979 -1.1181344 -0.52793153 -0.62040346 -16.661833 0 246400 -16.661833 -16.661833 0.038441546 0.11760913 0.072129864 -0.074414358 -16.661833 0 246500 -16.661833 -16.661833 -1.7813698e-05 1.0594306e-05 -3.5964154e-05 -2.8071245e-05 -16.661833 0 246600 -16.661833 -16.661833 3.1108839e-07 -1.0665927e-07 1.1969855e-06 -1.5706103e-07 -16.661833 0 246692 -16.661833 -16.661833 -4.9539353e-08 -7.1178505e-08 -5.2664554e-08 -2.4774998e-08 -16.661833 0 Loop time of 1.11539 on 1 procs for 620 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 = -16.6608155834 -16.6618329254 -16.6618329254 Force two-norm initial, final = 0.157167 6.5108e-11 Force max component initial, final = 0.148649 4.19717e-11 Final line search alpha, max atom move = 1 4.19717e-11 Iterations, force evaluations = 620 1239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90365 | 0.90365 | 0.90365 | 0.0 | 81.02 Neigh | 0.036989 | 0.036989 | 0.036989 | 0.0 | 3.32 Comm | 0.046659 | 0.046659 | 0.046659 | 0.0 | 4.18 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.02 Modify | 0.00093842 | 0.00093842 | 0.00093842 | 0.0 | 0.08 Other | | 0.1269 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246692 -16.671723 -16.671723 -86.918791 7.3226305 -5.7441557 -262.33485 -16.671723 0 246700 -16.672508 -16.672508 -0.86848605 1.8152988 19.40345 -23.824207 -16.672508 0 246800 -16.672878 -16.672878 -0.37348264 -3.0075781 1.0280264 0.85910379 -16.672878 0 246900 -16.67288 -16.67288 -0.024912743 -0.02054233 -0.052833817 -0.001362083 -16.67288 0 247000 -16.67288 -16.67288 9.7024764e-05 0.0016742385 -0.0069610265 0.0055778623 -16.67288 0 247100 -16.67288 -16.67288 -0.00039303184 -0.00080413781 -0.00069120523 0.00031624752 -16.67288 0 247200 -16.67288 -16.67288 3.8215261e-06 -7.383113e-07 4.6834144e-06 7.5194753e-06 -16.67288 0 247279 -16.67288 -16.67288 -1.1865938e-07 -6.8344556e-08 -8.3763228e-08 -2.0387035e-07 -16.67288 0 Loop time of 1.16279 on 1 procs for 587 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 = -16.6717230089 -16.6728800989 -16.6728800989 Force two-norm initial, final = 0.164004 1.58467e-10 Force max component initial, final = 0.154705 1.20233e-10 Final line search alpha, max atom move = 1 1.20233e-10 Iterations, force evaluations = 587 1173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96108 | 0.96108 | 0.96108 | 0.0 | 82.65 Neigh | 0.041275 | 0.041275 | 0.041275 | 0.0 | 3.55 Comm | 0.043895 | 0.043895 | 0.043895 | 0.0 | 3.77 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.02 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.08 Other | | 0.1153 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247279 -16.683083 -16.683083 -88.140932 1.8761994 -2.979314 -263.31968 -16.683083 0 247300 -16.684154 -16.684154 -7.4911141 -8.6796088 -12.371499 -1.422234 -16.684154 0 247400 -16.684272 -16.684272 0.37831419 2.1167725 1.5070475 -2.4888774 -16.684272 0 247500 -16.684273 -16.684273 -0.81300757 -1.9992038 0.37284273 -0.8126617 -16.684273 0 247600 -16.684274 -16.684274 0.29565395 0.52621685 -0.19405106 0.55479606 -16.684274 0 247700 -16.684274 -16.684274 -0.0007347414 0.0046799726 0.01478924 -0.021673437 -16.684274 0 247747 -16.684274 -16.684274 -9.9470248e-05 -0.0001089435 -0.00011205676 -7.741048e-05 -16.684274 0 Loop time of 0.832712 on 1 procs for 468 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 = -16.6830828174 -16.6842735787 -16.6842735787 Force two-norm initial, final = 0.164737 2.17165e-07 Force max component initial, final = 0.155204 6.60167e-08 Final line search alpha, max atom move = 0.5 3.30083e-08 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6731 | 0.6731 | 0.6731 | 0.0 | 80.83 Neigh | 0.024712 | 0.024712 | 0.024712 | 0.0 | 2.97 Comm | 0.0367 | 0.0367 | 0.0367 | 0.0 | 4.41 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.10 Other | | 0.09715 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247747 -16.693991 -16.693991 -83.195361 -6.5258204 1.1774807 -244.23774 -16.693991 0 247800 -16.694992 -16.694992 1.1515691 -4.173861 -9.3078753 16.936443 -16.694992 0 247900 -16.695023 -16.695023 -0.61871284 -0.45767551 -1.46119 0.062727013 -16.695023 0 248000 -16.695023 -16.695023 -0.13336531 -0.06772075 -0.073267687 -0.25910749 -16.695023 0 248100 -16.695023 -16.695023 0.029445684 -0.015769365 0.053840434 0.050265984 -16.695023 0 248200 -16.695023 -16.695023 -0.072743257 -0.10931245 -0.071865403 -0.037051923 -16.695023 0 248300 -16.695023 -16.695023 -0.00078552658 0.0027625939 -0.00014825016 -0.0049709235 -16.695023 0 248400 -16.695023 -16.695023 -2.5154235e-06 -8.8046451e-05 1.0393161e-05 7.010702e-05 -16.695023 0 248461 -16.695023 -16.695023 -3.4384095e-07 -4.6610543e-07 -2.0210089e-07 -3.6331653e-07 -16.695023 0 Loop time of 1.28253 on 1 procs for 714 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6939905929 -16.6950234305 -16.6950234305 Force two-norm initial, final = 0.153003 1.29105e-08 Force max component initial, final = 0.143882 2.59475e-09 Final line search alpha, max atom move = 0.5 1.29738e-09 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0594 | 1.0594 | 1.0594 | 0.0 | 82.60 Neigh | 0.026829 | 0.026829 | 0.026829 | 0.0 | 2.09 Comm | 0.052934 | 0.052934 | 0.052934 | 0.0 | 4.13 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.02 Modify | 0.0011113 | 0.0011113 | 0.0011113 | 0.0 | 0.09 Other | | 0.142 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63098 ave 63098 max 63098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63098 Ave neighs/atom = 543.948 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248461 -16.703053 -16.703053 -67.689374 -17.081286 10.056892 -196.04373 -16.703053 0 248500 -16.703687 -16.703687 -25.257227 -18.25077 -42.677527 -14.843383 -16.703687 0 248600 -16.703719 -16.703719 -0.38978853 -3.2999066 0.159745 1.970796 -16.703719 0 248700 -16.703719 -16.703719 -0.052191628 0.025623607 0.054205875 -0.23640437 -16.703719 0 248800 -16.703719 -16.703719 0.0084694757 0.033336981 -0.014817981 0.0068894271 -16.703719 0 248900 -16.703719 -16.703719 0.00035680209 5.7368205e-05 0.00025064777 0.0007623903 -16.703719 0 248941 -16.703719 -16.703719 3.7399539e-06 -1.6058072e-05 8.8632667e-05 -6.1354733e-05 -16.703719 0 Loop time of 0.885042 on 1 procs for 480 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 = -16.7030534075 -16.7037190762 -16.7037190762 Force two-norm initial, final = 0.123507 7.75425e-08 Force max component initial, final = 0.115436 5.217e-08 Final line search alpha, max atom move = 1 5.217e-08 Iterations, force evaluations = 480 959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7178 | 0.7178 | 0.7178 | 0.0 | 81.10 Neigh | 0.021154 | 0.021154 | 0.021154 | 0.0 | 2.39 Comm | 0.048386 | 0.048386 | 0.048386 | 0.0 | 5.47 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.09 Other | | 0.09673 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 Neighbor list builds = 17 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 : 248941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248941 -16.708655 -16.708655 -41.33245 -27.365725 20.209327 -116.84095 -16.708655 0 249000 -16.708884 -16.708884 -5.5978508 -0.47043973 -4.017418 -12.305695 -16.708884 0 249100 -16.708886 -16.708886 0.55819404 0.63675171 -0.27176239 1.3095928 -16.708886 0 249200 -16.708887 -16.708887 0.17292316 0.20574719 0.60344576 -0.29042346 -16.708887 0 249300 -16.708887 -16.708887 0.39962181 -1.1258839 -0.13110874 2.4558581 -16.708887 0 249400 -16.708887 -16.708887 0.15041431 0.12871952 0.22393802 0.098585395 -16.708887 0 249442 -16.708887 -16.708887 -0.0053440226 -0.0026130846 -0.0047831704 -0.0086358129 -16.708887 0 Loop time of 0.93602 on 1 procs for 501 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 = -16.7086545234 -16.7088872442 -16.7088872442 Force two-norm initial, final = 0.0760793 1.14518e-05 Force max component initial, final = 0.0687744 5.08344e-06 Final line search alpha, max atom move = 1 5.08344e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78671 | 0.78671 | 0.78671 | 0.0 | 84.05 Neigh | 0.0114 | 0.0114 | 0.0114 | 0.0 | 1.22 Comm | 0.036508 | 0.036508 | 0.036508 | 0.0 | 3.90 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.08 Other | | 0.1005 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 249442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249442 -16.709684 -16.709684 -8.5910597 -37.963943 30.791665 -18.600901 -16.709684 0 249500 -16.709691 -16.709691 0.095993154 0.44217883 0.091254536 -0.2454539 -16.709691 0 249600 -16.709691 -16.709691 0.018800842 0.0068030947 0.01755598 0.032043451 -16.709691 0 249700 -16.709691 -16.709691 0.0061930722 -0.020870719 0.014387017 0.025062919 -16.709691 0 249800 -16.709691 -16.709691 3.5586027e-06 -0.00017880512 0.00011103376 7.8447172e-05 -16.709691 0 249842 -16.709691 -16.709691 4.7805015e-05 4.8396623e-05 4.7291996e-05 4.7726426e-05 -16.709691 0 Loop time of 0.687714 on 1 procs for 400 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7096839209 -16.7096913026 -16.7096913026 Force two-norm initial, final = 0.0310211 4.88271e-08 Force max component initial, final = 0.0223416 2.84832e-08 Final line search alpha, max atom move = 1 2.84832e-08 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5774 | 0.5774 | 0.5774 | 0.0 | 83.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027888 | 0.027888 | 0.027888 | 0.0 | 4.06 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.03 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.08 Other | | 0.08167 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63210 ave 63210 max 63210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63210 Ave neighs/atom = 544.914 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 : 249842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249842 -16.706338 -16.706338 27.165752 -40.647745 40.441437 81.703563 -16.706338 0 249900 -16.706442 -16.706442 1.6634791 0.98224015 2.132018 1.8761791 -16.706442 0 250000 -16.706444 -16.706444 -0.0031356651 0.042643257 0.011382066 -0.063432318 -16.706444 0 250100 -16.706444 -16.706444 -0.0011388421 0.0031098851 -0.0032285418 -0.0032978695 -16.706444 0 250200 -16.706444 -16.706444 3.4330095e-05 -0.00017388294 -7.9135294e-05 0.00035600852 -16.706444 0 250300 -16.706444 -16.706444 2.554649e-05 4.8315796e-05 9.2650719e-06 1.9058603e-05 -16.706444 0 250400 -16.706444 -16.706444 -2.4900246e-07 -8.6217384e-07 1.191394e-06 -1.0762275e-06 -16.706444 0 250500 -16.706444 -16.706444 -5.3178296e-08 -4.0631789e-08 -3.4955502e-08 -8.3947599e-08 -16.706444 0 250563 -16.706444 -16.706444 9.4680112e-10 2.4281585e-09 1.412153e-08 -1.3709285e-08 -16.706444 0 Loop time of 1.30059 on 1 procs for 721 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 = -16.7063379494 -16.7064444137 -16.7064444137 Force two-norm initial, final = 0.0614012 1.19217e-11 Force max component initial, final = 0.0480802 8.3101e-12 Final line search alpha, max atom move = 1 8.3101e-12 Iterations, force evaluations = 721 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0694 | 1.0694 | 1.0694 | 0.0 | 82.22 Neigh | 0.01353 | 0.01353 | 0.01353 | 0.0 | 1.04 Comm | 0.052236 | 0.052236 | 0.052236 | 0.0 | 4.02 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.02 Modify | 0.001055 | 0.001055 | 0.001055 | 0.0 | 0.08 Other | | 0.1641 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 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 : 250563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250563 -16.700011 -16.700011 52.256339 -43.489536 45.462689 154.79586 -16.700011 0 250600 -16.700355 -16.700355 -10.248282 8.0192158 -16.108049 -22.656013 -16.700355 0 250700 -16.700371 -16.700371 -0.029292383 0.11833887 -0.040347788 -0.16586823 -16.700371 0 250800 -16.700371 -16.700371 -0.037877036 0.10294125 -0.048301587 -0.16827077 -16.700371 0 250900 -16.700372 -16.700372 -0.0026370876 0.016002823 0.0021980326 -0.026112118 -16.700372 0 251000 -16.700372 -16.700372 0.00077288121 0.00020978477 0.00059934266 0.0015095162 -16.700372 0 251032 -16.700372 -16.700372 5.2762322e-06 9.4737778e-06 2.0796903e-05 -1.4441984e-05 -16.700372 0 Loop time of 0.851455 on 1 procs for 469 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 = -16.7000107024 -16.7003715144 -16.7003715144 Force two-norm initial, final = 0.104053 6.99637e-08 Force max component initial, final = 0.0911044 1.33014e-08 Final line search alpha, max atom move = 1 1.33014e-08 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68247 | 0.68247 | 0.68247 | 0.0 | 80.15 Neigh | 0.017055 | 0.017055 | 0.017055 | 0.0 | 2.00 Comm | 0.033567 | 0.033567 | 0.033567 | 0.0 | 3.94 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.09 Other | | 0.1174 | | | 13.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 251032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251032 -16.693986 -16.693986 54.329287 11.51766 -2.9817918 154.45199 -16.693986 0 251100 -16.69433 -16.69433 -0.72878721 1.0288907 -2.208368 -1.0068844 -16.69433 0 251200 -16.694334 -16.694334 0.59658666 0.75738637 0.76804548 0.26432814 -16.694334 0 251300 -16.694334 -16.694334 -0.0019227516 -0.04785502 0.051681426 -0.0095946605 -16.694334 0 251400 -16.694334 -16.694334 -0.00052269517 0.0014534015 -0.0013571027 -0.0016643843 -16.694334 0 251500 -16.694334 -16.694334 0.00010888198 0.00021813228 -3.7944066e-05 0.00014645773 -16.694334 0 251600 -16.694334 -16.694334 -1.5994611e-05 -2.2368074e-05 -8.1266664e-06 -1.7489093e-05 -16.694334 0 251700 -16.694334 -16.694334 3.400166e-06 8.2903075e-06 3.2683924e-06 -1.3582017e-06 -16.694334 0 251754 -16.694334 -16.694334 1.5972554e-09 -8.5145491e-09 1.8244458e-08 -4.9381425e-09 -16.694334 0 Loop time of 1.32705 on 1 procs for 722 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6939858394 -16.6943338199 -16.6943338199 Force two-norm initial, final = 0.097147 7.81701e-11 Force max component initial, final = 0.0909243 1.67186e-11 Final line search alpha, max atom move = 0.5 8.35928e-12 Iterations, force evaluations = 722 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1058 | 1.1058 | 1.1058 | 0.0 | 83.33 Neigh | 0.015092 | 0.015092 | 0.015092 | 0.0 | 1.14 Comm | 0.054218 | 0.054218 | 0.054218 | 0.0 | 4.09 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.02 Modify | 0.0011988 | 0.0011988 | 0.0011988 | 0.0 | 0.09 Other | | 0.1504 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 251754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251754 -16.685682 -16.685682 72.811718 -35.416003 39.267382 214.58377 -16.685682 0 251800 -16.686307 -16.686307 4.9318937 12.319948 -2.0897574 4.5654908 -16.686307 0 251900 -16.686327 -16.686327 -0.78238185 -0.71485277 0.084636579 -1.7169294 -16.686327 0 252000 -16.686327 -16.686327 -0.013364524 -0.0057253811 -0.03716486 0.0027966676 -16.686327 0 252100 -16.686327 -16.686327 -0.0037271047 -0.0044446485 -0.0023198872 -0.0044167783 -16.686327 0 252174 -16.686327 -16.686327 -3.3035274e-06 5.0206171e-05 4.2764741e-05 -0.00010288149 -16.686327 0 Loop time of 0.723065 on 1 procs for 420 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6856817951 -16.6863268684 -16.6863268684 Force two-norm initial, final = 0.138073 8.85876e-08 Force max component initial, final = 0.126356 6.05771e-08 Final line search alpha, max atom move = 1 6.05771e-08 Iterations, force evaluations = 420 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58717 | 0.58717 | 0.58717 | 0.0 | 81.21 Neigh | 0.022804 | 0.022804 | 0.022804 | 0.0 | 3.15 Comm | 0.03059 | 0.03059 | 0.03059 | 0.0 | 4.23 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.09 Other | | 0.08169 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 252174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252174 -16.677769 -16.677769 73.28863 -32.072416 35.564662 216.37364 -16.677769 0 252200 -16.678362 -16.678362 9.0230878 9.0129655 22.161469 -4.1051714 -16.678362 0 252300 -16.678404 -16.678404 4.01449 9.394062 -3.8984608 6.5478688 -16.678404 0 252400 -16.678413 -16.678413 0.040529051 0.19456331 0.10247083 -0.17544699 -16.678413 0 252500 -16.678413 -16.678413 0.039117917 0.007341495 0.095980199 0.014032058 -16.678413 0 252600 -16.678413 -16.678413 -0.001213796 -0.00088216021 -0.0014448763 -0.0013143516 -16.678413 0 252700 -16.678413 -16.678413 0.00032001252 -0.00040140289 0.00039596449 0.00096547597 -16.678413 0 252800 -16.678413 -16.678413 1.9022359e-06 6.878692e-05 -5.344817e-05 -9.6320422e-06 -16.678413 0 252882 -16.678413 -16.678413 9.8449998e-06 5.9124879e-05 7.2494053e-06 -3.6839285e-05 -16.678413 0 Loop time of 1.47227 on 1 procs for 708 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6777691386 -16.6784127968 -16.6784127968 Force two-norm initial, final = 0.138366 4.17634e-08 Force max component initial, final = 0.127454 3.48437e-08 Final line search alpha, max atom move = 1 3.48437e-08 Iterations, force evaluations = 708 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2223 | 1.2223 | 1.2223 | 0.0 | 83.02 Neigh | 0.022939 | 0.022939 | 0.022939 | 0.0 | 1.56 Comm | 0.0524 | 0.0524 | 0.0524 | 0.0 | 3.56 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.0012088 | 0.0012088 | 0.0012088 | 0.0 | 0.08 Other | | 0.1732 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63090 ave 63090 max 63090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63090 Ave neighs/atom = 543.879 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 : 252882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252882 -16.67071 -16.67071 66.117209 -29.239736 30.434023 197.15734 -16.67071 0 252900 -16.671168 -16.671168 7.9404167 -0.21456728 20.852495 3.1833224 -16.671168 0 253000 -16.671242 -16.671242 0.56645603 0.70637522 -0.64849436 1.6414872 -16.671242 0 253100 -16.671242 -16.671242 -0.030149628 -0.10621087 0.020198815 -0.0044368259 -16.671242 0 253200 -16.671242 -16.671242 -0.0070452736 -0.013040745 0.045844037 -0.053939113 -16.671242 0 253300 -16.671242 -16.671242 -0.0039791053 -0.0050956151 -1.7904424e-05 -0.0068237965 -16.671242 0 253400 -16.671242 -16.671242 -0.0013049362 0.0011708741 -0.003225327 -0.0018603557 -16.671242 0 253500 -16.671242 -16.671242 -0.0040011644 -0.0017092059 -0.0058492858 -0.0044450014 -16.671242 0 253600 -16.671242 -16.671242 2.6152216e-05 -0.00033565537 0.0012139006 -0.00079978863 -16.671242 0 253700 -16.671242 -16.671242 7.4559283e-06 0.00010290088 -4.4264093e-05 -3.6268998e-05 -16.671242 0 253726 -16.671242 -16.671242 1.0253745e-05 7.7918591e-06 3.968886e-06 1.9000488e-05 -16.671242 0 Loop time of 2.00425 on 1 procs for 844 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 = -16.6707101367 -16.6712418776 -16.6712418776 Force two-norm initial, final = 0.125871 1.24221e-08 Force max component initial, final = 0.116176 1.11958e-08 Final line search alpha, max atom move = 1 1.11958e-08 Iterations, force evaluations = 844 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6476 | 1.6476 | 1.6476 | 0.0 | 82.21 Neigh | 0.021418 | 0.021418 | 0.021418 | 0.0 | 1.07 Comm | 0.08175 | 0.08175 | 0.08175 | 0.0 | 4.08 Output | 0.030892 | 0.030892 | 0.030892 | 0.0 | 1.54 Modify | 0.0013096 | 0.0013096 | 0.0013096 | 0.0 | 0.07 Other | | 0.2213 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 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 : 253726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253726 -16.664768 -16.664768 57.037297 -22.649033 25.199901 168.56102 -16.664768 0 253800 -16.665154 -16.665154 -1.1193262 3.104779 -2.6634811 -3.7992765 -16.665154 0 253900 -16.665156 -16.665156 0.86250165 1.7803981 0.7563101 0.050796741 -16.665156 0 254000 -16.665156 -16.665156 -0.29711618 -0.43236903 0.063237691 -0.52221719 -16.665156 0 254100 -16.665157 -16.665157 -0.0050432465 0.26589229 -0.078708662 -0.20231337 -16.665157 0 254184 -16.665157 -16.665157 4.9724123e-05 -0.00021894867 7.0710526e-05 0.00029741052 -16.665157 0 Loop time of 0.97554 on 1 procs for 458 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 = -16.6647682342 -16.6651565625 -16.6651565625 Force two-norm initial, final = 0.107277 4.64589e-07 Force max component initial, final = 0.0993588 1.75306e-07 Final line search alpha, max atom move = 1 1.75306e-07 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74365 | 0.74365 | 0.74365 | 0.0 | 76.23 Neigh | 0.069665 | 0.069665 | 0.069665 | 0.0 | 7.14 Comm | 0.059061 | 0.059061 | 0.059061 | 0.0 | 6.05 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.0014293 | 0.0014293 | 0.0014293 | 0.0 | 0.15 Other | | 0.1016 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 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 : 254184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254184 -16.660086 -16.660086 44.559424 -19.016344 19.153389 133.54123 -16.660086 0 254200 -16.660298 -16.660298 8.8269432 16.421149 -6.1277364 16.187417 -16.660298 0 254300 -16.660332 -16.660332 0.073033435 -0.45692599 0.10878472 0.56724158 -16.660332 0 254400 -16.660332 -16.660332 0.0010768324 0.0025464736 0.003285621 -0.0026015974 -16.660332 0 254500 -16.660332 -16.660332 2.0666186e-05 -0.0002388481 -2.7718357e-06 0.0003036185 -16.660332 0 254600 -16.660332 -16.660332 5.7987098e-05 5.1452556e-05 6.5674831e-05 5.6833907e-05 -16.660332 0 254700 -16.660332 -16.660332 6.7344022e-07 1.1647341e-06 7.3440572e-07 1.211808e-07 -16.660332 0 254800 -16.660332 -16.660332 1.0720431e-08 7.4789544e-08 -1.6256328e-08 -2.6371922e-08 -16.660332 0 254900 -16.660332 -16.660332 2.1371374e-09 2.6708513e-10 6.7739679e-09 -6.2964068e-10 -16.660332 0 254905 -16.660332 -16.660332 8.5884192e-12 -3.1594492e-10 1.7438612e-11 3.2427157e-10 -16.660332 0 Loop time of 1.1245 on 1 procs for 721 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.660086121 -16.6603319048 -16.6603319048 Force two-norm initial, final = 0.0849709 9.94768e-13 Force max component initial, final = 0.0787394 2.17533e-13 Final line search alpha, max atom move = 1 2.17533e-13 Iterations, force evaluations = 721 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93815 | 0.93815 | 0.93815 | 0.0 | 83.43 Neigh | 0.02016 | 0.02016 | 0.02016 | 0.0 | 1.79 Comm | 0.042544 | 0.042544 | 0.042544 | 0.0 | 3.78 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.07 Other | | 0.1227 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63066 ave 63066 max 63066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63066 Ave neighs/atom = 543.672 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 : 254905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254905 -16.656709 -16.656709 32.078387 -14.606173 13.819869 97.021465 -16.656709 0 255000 -16.656839 -16.656839 0.66325745 -0.010807366 1.295669 0.70491071 -16.656839 0 255100 -16.656839 -16.656839 0.01643002 0.027734193 0.013712152 0.007843716 -16.656839 0 255200 -16.656839 -16.656839 0.044629387 -0.039884994 0.11848168 0.055291475 -16.656839 0 255271 -16.656839 -16.656839 4.3785168e-05 3.4162551e-05 0.00035225372 -0.00025506076 -16.656839 0 Loop time of 0.566988 on 1 procs for 366 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 = -16.6567088128 -16.6568389812 -16.6568389812 Force two-norm initial, final = 0.0617207 1.15416e-06 Force max component initial, final = 0.0572199 2.37598e-07 Final line search alpha, max atom move = 0.5 1.18799e-07 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47818 | 0.47818 | 0.47818 | 0.0 | 84.34 Neigh | 0.0058768 | 0.0058768 | 0.0058768 | 0.0 | 1.04 Comm | 0.021087 | 0.021087 | 0.021087 | 0.0 | 3.72 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.07 Other | | 0.06135 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255271 -16.654665 -16.654665 19.178924 -7.9822258 7.7533137 57.765685 -16.654665 0 255300 -16.65471 -16.65471 2.0573739 0.76514265 3.0111213 2.3958579 -16.65471 0 255400 -16.654713 -16.654713 0.2737231 0.0031064529 0.34409712 0.47396574 -16.654713 0 255500 -16.654713 -16.654713 0.18056298 0.20547552 -0.053632505 0.38984592 -16.654713 0 255600 -16.654713 -16.654713 0.012867126 0.048237973 -0.012606895 0.0029703021 -16.654713 0 255700 -16.654713 -16.654713 0.0002195022 0.006045329 -0.0037883806 -0.0015984418 -16.654713 0 255800 -16.654713 -16.654713 8.368833e-07 1.299908e-06 -3.2220357e-07 1.5329454e-06 -16.654713 0 255855 -16.654713 -16.654713 4.8642708e-09 4.7721544e-08 9.3309639e-08 -1.2643837e-07 -16.654713 0 Loop time of 0.900687 on 1 procs for 584 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6546651915 -16.6547131411 -16.6547131411 Force two-norm initial, final = 0.0367158 5.69112e-10 Force max component initial, final = 0.0340742 9.84892e-11 Final line search alpha, max atom move = 0.5 4.92446e-11 Iterations, force evaluations = 584 1167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76007 | 0.76007 | 0.76007 | 0.0 | 84.39 Neigh | 0.0058527 | 0.0058527 | 0.0058527 | 0.0 | 0.65 Comm | 0.035033 | 0.035033 | 0.035033 | 0.0 | 3.89 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.03 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.08 Other | | 0.09878 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62986 ave 62986 max 62986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62986 Ave neighs/atom = 542.983 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 : 255855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255855 -16.653953 -16.653953 6.1958605 -3.6605239 2.6563326 19.591773 -16.653953 0 255900 -16.653959 -16.653959 0.12535016 -0.0044655342 0.22861159 0.15190443 -16.653959 0 256000 -16.653959 -16.653959 0.01115067 0.0013052496 0.020028219 0.012118541 -16.653959 0 256100 -16.653959 -16.653959 0.00066878241 -6.9188385e-06 0.0013253414 0.00068792463 -16.653959 0 256200 -16.653959 -16.653959 3.5932866e-06 -4.1458262e-06 9.6603426e-06 5.2653435e-06 -16.653959 0 256210 -16.653959 -16.653959 -8.7378002e-09 7.0963767e-07 3.5768978e-07 -1.0935408e-06 -16.653959 0 Loop time of 0.541392 on 1 procs for 355 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 = -16.6539531408 -16.6539591545 -16.6539591545 Force two-norm initial, final = 0.0125935 1.82061e-09 Force max component initial, final = 0.0115578 6.45113e-10 Final line search alpha, max atom move = 0.5 3.22557e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46006 | 0.46006 | 0.46006 | 0.0 | 84.98 Neigh | 0.0019162 | 0.0019162 | 0.0019162 | 0.0 | 0.35 Comm | 0.020136 | 0.020136 | 0.020136 | 0.0 | 3.72 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.03 Modify | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.07 Other | | 0.05875 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 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 : 256210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256210 -16.654571 -16.654571 -5.3649378 2.1622111 -2.2901491 -15.966875 -16.654571 0 256300 -16.654574 -16.654574 -0.086139803 -0.16268106 -0.045714029 -0.050024317 -16.654574 0 256400 -16.654574 -16.654574 -0.031916196 -0.012010197 -0.078965654 -0.0047727383 -16.654574 0 256462 -16.654574 -16.654574 -0.0075050749 -0.0015851702 -0.0092719272 -0.011658127 -16.654574 0 Loop time of 0.396693 on 1 procs for 252 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6545707205 -16.654574487 -16.654574487 Force two-norm initial, final = 0.0101395 1.22291e-05 Force max component initial, final = 0.00941971 6.87775e-06 Final line search alpha, max atom move = 1 6.87775e-06 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3351 | 0.3351 | 0.3351 | 0.0 | 84.47 Neigh | 0.0024829 | 0.0024829 | 0.0024829 | 0.0 | 0.63 Comm | 0.015437 | 0.015437 | 0.015437 | 0.0 | 3.89 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.09 Other | | 0.04328 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256462 -16.656517 -16.656517 -16.811005 8.3378921 -7.0818464 -51.68906 -16.656517 0 256500 -16.656556 -16.656556 -0.32278479 -0.72883223 -0.47593145 0.23640932 -16.656556 0 256600 -16.656557 -16.656557 0.041078401 -0.13174598 0.099963594 0.15501759 -16.656557 0 256700 -16.656557 -16.656557 0.012596642 0.0065533172 -0.0058833368 0.037119944 -16.656557 0 256800 -16.656557 -16.656557 0.00022250883 0.00038232045 5.4430393e-05 0.00023077564 -16.656557 0 256900 -16.656557 -16.656557 2.6395157e-05 1.5204902e-05 9.539898e-06 5.4440671e-05 -16.656557 0 257000 -16.656557 -16.656557 -2.0188356e-08 -2.006371e-08 1.2019186e-08 -5.2520542e-08 -16.656557 0 257100 -16.656557 -16.656557 8.5645152e-10 4.430989e-10 1.2162716e-09 9.0998403e-10 -16.656557 0 257125 -16.656557 -16.656557 -7.6618506e-10 -1.7804287e-09 -7.73354e-10 2.5522756e-10 -16.656557 0 Loop time of 1.01052 on 1 procs for 663 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.656517392 -16.6565570991 -16.6565570991 Force two-norm initial, final = 0.0329166 1.45351e-12 Force max component initial, final = 0.0304932 1.05022e-12 Final line search alpha, max atom move = 1 1.05022e-12 Iterations, force evaluations = 663 1325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85532 | 0.85532 | 0.85532 | 0.0 | 84.64 Neigh | 0.006037 | 0.006037 | 0.006037 | 0.0 | 0.60 Comm | 0.038667 | 0.038667 | 0.038667 | 0.0 | 3.83 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.08 Other | | 0.1095 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257125 -16.659788 -16.659788 -28.47357 12.66403 -11.87034 -86.214399 -16.659788 0 257200 -16.6599 -16.6599 0.05639385 -0.054503688 1.0089107 -0.78522548 -16.6599 0 257300 -16.6599 -16.6599 -0.00053006749 0.073552017 -0.081345063 0.0062028438 -16.6599 0 257400 -16.6599 -16.6599 0.056707515 -0.0057825039 0.080645781 0.095259269 -16.6599 0 257500 -16.6599 -16.6599 -0.035734441 -0.034863944 -0.02745428 -0.0448851 -16.6599 0 257600 -16.6599 -16.6599 -0.0016209275 -0.008033115 -0.0012845722 0.0044549045 -16.6599 0 257700 -16.6599 -16.6599 0.0050224445 0.0033403472 0.0044117442 0.007315242 -16.6599 0 257800 -16.6599 -16.6599 0.0013411427 0.0011952984 0.0042349816 -0.0014068521 -16.6599 0 257900 -16.6599 -16.6599 -7.3598709e-05 -5.6607329e-05 -9.815718e-05 -6.6031616e-05 -16.6599 0 257902 -16.6599 -16.6599 8.9658448e-05 3.8672284e-05 0.00014230968 8.7993383e-05 -16.6599 0 Loop time of 1.16054 on 1 procs for 777 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6597878311 -16.6599001262 -16.6599001262 Force two-norm initial, final = 0.0547972 1.0374e-07 Force max component initial, final = 0.0508559 8.39328e-08 Final line search alpha, max atom move = 1 8.39328e-08 Iterations, force evaluations = 777 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98236 | 0.98236 | 0.98236 | 0.0 | 84.65 Neigh | 0.0099788 | 0.0099788 | 0.0099788 | 0.0 | 0.86 Comm | 0.043771 | 0.043771 | 0.043771 | 0.0 | 3.77 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.02 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.08 Other | | 0.1233 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 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 : 257902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257902 -16.664364 -16.664364 -39.280356 15.995658 -16.111042 -117.72568 -16.664364 0 258000 -16.66458 -16.66458 -0.23100482 -0.40433225 -0.66622887 0.37754667 -16.66458 0 258100 -16.66458 -16.66458 0.034615983 -0.0052980878 0.06747847 0.041667567 -16.66458 0 258200 -16.66458 -16.66458 -0.031799388 -0.015328453 -0.019975509 -0.060094202 -16.66458 0 258244 -16.66458 -16.66458 -0.0033306611 -0.0041923911 -0.00046764295 -0.0053319491 -16.66458 0 Loop time of 0.524907 on 1 procs for 342 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6643640383 -16.6645798102 -16.6645798102 Force two-norm initial, final = 0.0747875 4.96122e-06 Force max component initial, final = 0.0694323 3.14472e-06 Final line search alpha, max atom move = 1 3.14472e-06 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44095 | 0.44095 | 0.44095 | 0.0 | 84.01 Neigh | 0.007983 | 0.007983 | 0.007983 | 0.0 | 1.52 Comm | 0.019749 | 0.019749 | 0.019749 | 0.0 | 3.76 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.07 Other | | 0.05576 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 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 : 258244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258244 -16.670193 -16.670193 -48.655822 20.558122 -20.098379 -146.42721 -16.670193 0 258300 -16.670523 -16.670523 -1.0623369 -2.7469378 -1.4773108 1.0372379 -16.670523 0 258400 -16.670534 -16.670534 -0.01298534 -0.17816361 0.051420876 0.087786717 -16.670534 0 258500 -16.670534 -16.670534 0.22536108 0.072056959 0.17100878 0.43301749 -16.670534 0 258600 -16.670534 -16.670534 -0.0057190456 -0.0042017538 -0.0048645581 -0.0080908249 -16.670534 0 258700 -16.670534 -16.670534 0.006956277 0.010701692 0.0089587514 0.001208388 -16.670534 0 258757 -16.670534 -16.670534 0.0063505172 0.0067032055 0.0062266475 0.0061216986 -16.670534 0 Loop time of 0.792736 on 1 procs for 513 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6701932176 -16.6705340751 -16.6705340751 Force two-norm initial, final = 0.0931141 7.05259e-06 Force max component initial, final = 0.08634 3.95118e-06 Final line search alpha, max atom move = 1 3.95118e-06 Iterations, force evaluations = 513 1025 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66485 | 0.66485 | 0.66485 | 0.0 | 83.87 Neigh | 0.011188 | 0.011188 | 0.011188 | 0.0 | 1.41 Comm | 0.030956 | 0.030956 | 0.030956 | 0.0 | 3.90 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.08 Other | | 0.08496 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258757 -16.677132 -16.677132 -57.256176 24.821004 -25.657349 -170.93218 -16.677132 0 258800 -16.677585 -16.677585 -12.393342 -29.364961 -14.550912 6.735848 -16.677585 0 258900 -16.677603 -16.677603 -0.3553626 -0.36265002 0.056117519 -0.7595553 -16.677603 0 259000 -16.677603 -16.677603 0.11483913 0.12487969 0.12297227 0.096665434 -16.677603 0 259100 -16.677603 -16.677603 0.027031143 0.026428633 0.026482919 0.028181878 -16.677603 0 259200 -16.677603 -16.677603 0.0075309755 0.0032623775 0.010539262 0.0087912869 -16.677603 0 259300 -16.677603 -16.677603 6.884004e-05 -0.0045009112 0.0012936877 0.0034137436 -16.677603 0 259379 -16.677603 -16.677603 -4.317609e-05 9.3270091e-05 -6.6884313e-05 -0.00015591405 -16.677603 0 Loop time of 0.951283 on 1 procs for 622 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.677131803 -16.6776033108 -16.6776033108 Force two-norm initial, final = 0.108937 1.2801e-07 Force max component initial, final = 0.100761 9.19111e-08 Final line search alpha, max atom move = 1 9.19111e-08 Iterations, force evaluations = 622 1243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79231 | 0.79231 | 0.79231 | 0.0 | 83.29 Neigh | 0.021736 | 0.021736 | 0.021736 | 0.0 | 2.28 Comm | 0.035894 | 0.035894 | 0.035894 | 0.0 | 3.77 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.07 Other | | 0.1004 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63026 ave 63026 max 63026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63026 Ave neighs/atom = 543.328 Neighbor list builds = 19 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259379 -16.684893 -16.684893 -64.234218 26.891422 -30.230242 -189.36384 -16.684893 0 259400 -16.685399 -16.685399 3.8158374 20.394551 2.5306134 -11.477652 -16.685399 0 259500 -16.685469 -16.685469 -0.44771617 -1.5572399 0.11478529 0.099306093 -16.685469 0 259600 -16.68547 -16.68547 0.23628899 0.4727313 0.6642941 -0.42815843 -16.68547 0 259700 -16.68547 -16.68547 0.017565283 -0.01090635 0.054116814 0.0094853834 -16.68547 0 259800 -16.68547 -16.68547 -2.3172182e-06 0.0005058773 -0.002543577 0.002030748 -16.68547 0 259836 -16.68547 -16.68547 5.1843947e-07 -2.6008052e-06 1.8893787e-05 -1.4737663e-05 -16.68547 0 Loop time of 0.703801 on 1 procs for 457 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6848932745 -16.685469592 -16.685469592 Force two-norm initial, final = 0.120664 6.77136e-08 Force max component initial, final = 0.111589 1.55065e-08 Final line search alpha, max atom move = 0.5 7.75327e-09 Iterations, force evaluations = 457 913 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58623 | 0.58623 | 0.58623 | 0.0 | 83.29 Neigh | 0.016465 | 0.016465 | 0.016465 | 0.0 | 2.34 Comm | 0.026412 | 0.026412 | 0.026412 | 0.0 | 3.75 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.07 Other | | 0.0741 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 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 : 259836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259836 -16.69294 -16.69294 -63.631831 30.130513 -33.226382 -187.79963 -16.69294 0 259900 -16.693518 -16.693518 -4.7956176 -12.758963 -0.64195487 -0.98593521 -16.693518 0 260000 -16.693531 -16.693531 -0.016987852 0.0088285932 -0.085410946 0.025618797 -16.693531 0 260100 -16.693531 -16.693531 0.033396696 0.024696092 0.055468534 0.020025462 -16.693531 0 260200 -16.693531 -16.693531 -0.0011649515 -0.0018308144 -0.00059595054 -0.0010680897 -16.693531 0 260268 -16.693531 -16.693531 -0.0012138956 0.0012758032 -0.0030622891 -0.001855201 -16.693531 0 Loop time of 0.672212 on 1 procs for 432 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6929400226 -16.6935306252 -16.6935306252 Force two-norm initial, final = 0.120541 3.28081e-06 Force max component initial, final = 0.110628 1.80343e-06 Final line search alpha, max atom move = 1 1.80343e-06 Iterations, force evaluations = 432 863 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5522 | 0.5522 | 0.5522 | 0.0 | 82.15 Neigh | 0.023627 | 0.023627 | 0.023627 | 0.0 | 3.51 Comm | 0.026075 | 0.026075 | 0.026075 | 0.0 | 3.88 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.08 Other | | 0.06962 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 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 : 260268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260268 -16.700313 -16.700313 -57.072659 31.673596 -34.638192 -168.25338 -16.700313 0 260300 -16.700758 -16.700758 5.5028495 12.23805 11.5989 -7.3284021 -16.700758 0 260400 -16.700795 -16.700795 -0.26939054 -0.83373113 0.16712588 -0.14156638 -16.700795 0 260500 -16.700795 -16.700795 -0.046445088 -0.53512207 0.40752703 -0.011740224 -16.700795 0 260600 -16.700796 -16.700796 0.15361205 -0.021742766 0.22933244 0.25324649 -16.700796 0 260700 -16.700796 -16.700796 -5.5176959e-06 3.5053935e-05 -6.5324259e-05 1.3717237e-05 -16.700796 0 260714 -16.700796 -16.700796 -2.4929895e-05 -5.7641713e-05 5.7493337e-06 -2.2897307e-05 -16.700796 0 Loop time of 0.706449 on 1 procs for 446 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 = -16.7003131598 -16.7007955518 -16.7007955518 Force two-norm initial, final = 0.109025 1.20984e-07 Force max component initial, final = 0.0990791 3.39272e-08 Final line search alpha, max atom move = 0.5 1.69636e-08 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.582 | 0.582 | 0.582 | 0.0 | 82.38 Neigh | 0.02244 | 0.02244 | 0.02244 | 0.0 | 3.18 Comm | 0.026952 | 0.026952 | 0.026952 | 0.0 | 3.82 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.07 Other | | 0.07443 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260714 -16.70567 -16.70567 -41.104042 31.308985 -34.078804 -120.54231 -16.70567 0 260800 -16.705914 -16.705914 -0.46218279 0.62880783 -1.8820569 -0.13329933 -16.705914 0 260900 -16.705915 -16.705915 0.16180969 0.19790024 0.0013294726 0.28619936 -16.705915 0 261000 -16.705915 -16.705915 0.09511933 0.067066693 0.16902955 0.049261749 -16.705915 0 261100 -16.705915 -16.705915 -0.00091722103 0.0014328153 -0.002274362 -0.0019101164 -16.705915 0 261200 -16.705915 -16.705915 -5.087584e-05 -4.1946773e-05 -5.3160752e-05 -5.7519995e-05 -16.705915 0 261272 -16.705915 -16.705915 -5.0166756e-07 -1.5463649e-06 7.8021243e-07 -7.3885019e-07 -16.705915 0 Loop time of 0.872988 on 1 procs for 558 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7056702705 -16.7059150907 -16.7059150907 Force two-norm initial, final = 0.0803405 1.20875e-09 Force max component initial, final = 0.0709618 9.09981e-10 Final line search alpha, max atom move = 1 9.09981e-10 Iterations, force evaluations = 558 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73303 | 0.73303 | 0.73303 | 0.0 | 83.97 Neigh | 0.011184 | 0.011184 | 0.011184 | 0.0 | 1.28 Comm | 0.033042 | 0.033042 | 0.033042 | 0.0 | 3.78 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.07 Other | | 0.09494 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 261272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261272 -16.707447 -16.707447 -12.679221 29.599365 -28.749842 -38.887185 -16.707447 0 261300 -16.707472 -16.707472 2.6201993 2.1515288 2.9163677 2.7927013 -16.707472 0 261400 -16.707474 -16.707474 0.11525643 0.4844766 -0.059545527 -0.079161795 -16.707474 0 261500 -16.707474 -16.707474 0.22023173 0.086484923 0.66314113 -0.088930867 -16.707474 0 261600 -16.707474 -16.707474 0.0077507466 -0.017028549 -0.0055742345 0.045855024 -16.707474 0 261700 -16.707474 -16.707474 0.001811079 0.0011377134 0.0023992315 0.001896292 -16.707474 0 261800 -16.707474 -16.707474 2.1905336e-05 1.0913395e-05 5.4653421e-05 1.4918989e-07 -16.707474 0 261900 -16.707474 -16.707474 -7.7791812e-06 3.9341409e-07 -1.9644081e-05 -4.0868768e-06 -16.707474 0 261987 -16.707474 -16.707474 -5.8146619e-09 -3.0339607e-08 2.3309343e-08 -1.0413722e-08 -16.707474 0 Loop time of 1.11458 on 1 procs for 715 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 = -16.7074470278 -16.70747366 -16.70747366 Force two-norm initial, final = 0.0344258 4.82281e-11 Force max component initial, final = 0.0228876 1.78535e-11 Final line search alpha, max atom move = 0.5 8.92674e-12 Iterations, force evaluations = 715 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94531 | 0.94531 | 0.94531 | 0.0 | 84.81 Neigh | 0.0020323 | 0.0020323 | 0.0020323 | 0.0 | 0.18 Comm | 0.042452 | 0.042452 | 0.042452 | 0.0 | 3.81 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.02 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.08 Other | | 0.1237 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261987 -16.70461 -16.70461 24.57495 25.584967 -19.829457 67.96934 -16.70461 0 262000 -16.704669 -16.704669 -0.59910009 3.5995777 17.712978 -23.109856 -16.704669 0 262100 -16.704681 -16.704681 -0.21180514 -0.045296562 -0.3722938 -0.21782507 -16.704681 0 262200 -16.704681 -16.704681 -0.013467 -0.017053896 -0.01657811 -0.0067689944 -16.704681 0 262300 -16.704681 -16.704681 1.7487739e-05 8.3301323e-05 -2.8619307e-05 -2.2187975e-06 -16.704681 0 262400 -16.704681 -16.704681 -9.8363847e-08 -1.6367857e-07 -5.2863879e-07 3.9722582e-07 -16.704681 0 262500 -16.704681 -16.704681 -4.5538416e-10 6.1020314e-10 -3.8371551e-09 1.8607995e-09 -16.704681 0 262532 -16.704681 -16.704681 1.4956475e-13 -2.0024207e-10 -1.441811e-10 3.4487186e-10 -16.704681 0 Loop time of 0.836503 on 1 procs for 545 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.704610165 -16.7046807581 -16.7046807581 Force two-norm initial, final = 0.0466659 3.76319e-13 Force max component initial, final = 0.0400018 2.02961e-13 Final line search alpha, max atom move = 1 2.02961e-13 Iterations, force evaluations = 545 1089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70817 | 0.70817 | 0.70817 | 0.0 | 84.66 Neigh | 0.0046408 | 0.0046408 | 0.0046408 | 0.0 | 0.55 Comm | 0.031707 | 0.031707 | 0.031707 | 0.0 | 3.79 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.08 Other | | 0.0912 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262532 -16.697436 -16.697436 60.763249 17.002136 -8.6591886 173.9468 -16.697436 0 262600 -16.697875 -16.697875 2.9459737 -1.3826349 -0.0047669047 10.225323 -16.697875 0 262700 -16.697878 -16.697878 0.068263497 0.45660048 -0.18937007 -0.06243992 -16.697878 0 262800 -16.697878 -16.697878 -0.0076706884 -0.021964102 0.0065059185 -0.0075538818 -16.697878 0 262887 -16.697878 -16.697878 -3.6259118e-06 -0.00012394117 0.00011894483 -5.8814039e-06 -16.697878 0 Loop time of 0.560943 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.697435698 -16.6978781683 -16.6978781683 Force two-norm initial, final = 0.109738 4.50649e-07 Force max component initial, final = 0.102384 9.69254e-08 Final line search alpha, max atom move = 0.5 4.84627e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46243 | 0.46243 | 0.46243 | 0.0 | 82.44 Neigh | 0.016984 | 0.016984 | 0.016984 | 0.0 | 3.03 Comm | 0.022023 | 0.022023 | 0.022023 | 0.0 | 3.93 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.07 Other | | 0.05901 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 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 : 262887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262887 -16.68742 -16.68742 89.012996 7.9721787 1.0993225 257.96749 -16.68742 0 262900 -16.6882 -16.6882 -5.5203726 -9.4129406 -0.86491063 -6.2832667 -16.6882 0 263000 -16.688336 -16.688336 -0.20232582 -0.28756658 -0.27729093 -0.042119966 -16.688336 0 263100 -16.688336 -16.688336 -0.12474587 -0.17339421 -0.18575657 -0.015086835 -16.688336 0 263200 -16.688336 -16.688336 -0.19182971 -0.28725684 -0.39283822 0.10460593 -16.688336 0 263300 -16.688337 -16.688337 0.010208819 0.034325813 0.016373968 -0.020073324 -16.688337 0 263324 -16.688337 -16.688337 0.0049032636 0.026453494 -0.0016288414 -0.010114861 -16.688337 0 Loop time of 0.676388 on 1 procs for 437 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6874198783 -16.6883365043 -16.6883365043 Force two-norm initial, final = 0.161704 1.89369e-05 Force max component initial, final = 0.151881 1.55829e-05 Final line search alpha, max atom move = 1 1.55829e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56219 | 0.56219 | 0.56219 | 0.0 | 83.12 Neigh | 0.016526 | 0.016526 | 0.016526 | 0.0 | 2.44 Comm | 0.02581 | 0.02581 | 0.02581 | 0.0 | 3.82 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.07 Other | | 0.07122 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63090 ave 63090 max 63090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63090 Ave neighs/atom = 543.879 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 : 263324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263324 -16.676351 -16.676351 100.36513 -4.8731994 6.701505 299.26707 -16.676351 0 263400 -16.677545 -16.677545 -9.1298049 1.9324373 -15.446111 -13.875741 -16.677545 0 263500 -16.677556 -16.677556 -0.44651298 -1.0857958 -0.14649809 -0.10724507 -16.677556 0 263600 -16.677556 -16.677556 -0.27544893 -0.46808627 -0.1213295 -0.23693102 -16.677556 0 263700 -16.677556 -16.677556 0.0045451399 -0.055129044 -0.037132292 0.10589676 -16.677556 0 263800 -16.677556 -16.677556 0.0072712707 0.014812872 0.0097069204 -0.0027059801 -16.677556 0 263900 -16.677556 -16.677556 0.00062626748 0.00057736197 0.00079452523 0.00050691523 -16.677556 0 263933 -16.677556 -16.677556 0.00033422553 0.0001175844 4.3990249e-05 0.00084110193 -16.677556 0 Loop time of 0.951972 on 1 procs for 609 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6763513275 -16.6775559434 -16.6775559434 Force two-norm initial, final = 0.18762 5.59611e-07 Force max component initial, final = 0.17627 4.95375e-07 Final line search alpha, max atom move = 1 4.95375e-07 Iterations, force evaluations = 609 1217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79018 | 0.79018 | 0.79018 | 0.0 | 83.00 Neigh | 0.023754 | 0.023754 | 0.023754 | 0.0 | 2.50 Comm | 0.036628 | 0.036628 | 0.036628 | 0.0 | 3.85 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.08 Other | | 0.1005 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 Neighbor list builds = 19 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263933 -16.665457 -16.665457 103.55725 -10.423166 9.9332104 311.16171 -16.665457 0 264000 -16.666706 -16.666706 -13.468411 -7.7644183 -10.386209 -22.254606 -16.666706 0 264100 -16.666718 -16.666718 -0.38794646 -0.21867131 -0.47704086 -0.4681272 -16.666718 0 264200 -16.666718 -16.666718 -0.0093686766 -0.01364048 -0.094676767 0.080211217 -16.666718 0 264300 -16.666718 -16.666718 0.00038440785 0.00035259774 3.3651555e-05 0.00076697424 -16.666718 0 264400 -16.666718 -16.666718 1.532973e-05 6.2303472e-06 4.3756915e-05 -3.9980724e-06 -16.666718 0 264451 -16.666718 -16.666718 -9.8966632e-07 -1.5199018e-06 -1.7242007e-06 2.7510354e-07 -16.666718 0 Loop time of 0.842276 on 1 procs for 518 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.665457391 -16.6667184131 -16.6667184131 Force two-norm initial, final = 0.194897 2.33577e-09 Force max component initial, final = 0.183363 1.0165e-09 Final line search alpha, max atom move = 1 1.0165e-09 Iterations, force evaluations = 518 1035 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68386 | 0.68386 | 0.68386 | 0.0 | 81.19 Neigh | 0.037406 | 0.037406 | 0.037406 | 0.0 | 4.44 Comm | 0.032129 | 0.032129 | 0.032129 | 0.0 | 3.81 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.06 Other | | 0.08821 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 Neighbor list builds = 37 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 : 264451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264451 -16.65543 -16.65543 97.740854 -15.348807 10.942704 297.62867 -16.65543 0 264500 -16.656535 -16.656535 3.843946 -0.77684642 5.3066069 7.0020776 -16.656535 0 264600 -16.656567 -16.656567 -1.4544633 -0.32539274 -2.6108909 -1.4271064 -16.656567 0 264700 -16.656569 -16.656569 1.4078263 1.8745772 1.9832049 0.3656968 -16.656569 0 264800 -16.656569 -16.656569 0.14832632 0.11956114 0.14351617 0.18190165 -16.656569 0 264900 -16.656569 -16.656569 -0.088931581 -0.094785057 -0.07238264 -0.099627045 -16.656569 0 265000 -16.656569 -16.656569 -0.017411954 -0.026505185 0.0010708852 -0.02680156 -16.656569 0 265100 -16.656569 -16.656569 -0.0026957402 -0.005655055 0.00050637344 -0.0029385392 -16.656569 0 265169 -16.656569 -16.656569 -5.576338e-06 7.0462434e-05 8.4646671e-05 -0.00017183812 -16.656569 0 Loop time of 1.11927 on 1 procs for 718 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6554296072 -16.6565689434 -16.6565689434 Force two-norm initial, final = 0.186373 6.28374e-07 Force max component initial, final = 0.175477 1.31378e-07 Final line search alpha, max atom move = 0.5 6.56892e-08 Iterations, force evaluations = 718 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94199 | 0.94199 | 0.94199 | 0.0 | 84.16 Neigh | 0.0136 | 0.0136 | 0.0136 | 0.0 | 1.22 Comm | 0.04214 | 0.04214 | 0.04214 | 0.0 | 3.76 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.07 Other | | 0.1206 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 11 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 : 265169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265169 -16.646603 -16.646603 87.63919 -17.932733 9.9460766 270.90423 -16.646603 0 265200 -16.647464 -16.647464 23.447591 43.380012 1.3622043 25.600558 -16.647464 0 265300 -16.647537 -16.647537 0.80692369 0.6568671 0.74524341 1.0186606 -16.647537 0 265400 -16.647537 -16.647537 0.34224347 0.2834685 0.27930741 0.46395451 -16.647537 0 265500 -16.647538 -16.647538 0.091456335 0.39360863 0.06073034 -0.17996996 -16.647538 0 265600 -16.647538 -16.647538 -0.0010946589 -0.0014973855 -9.2525129e-05 -0.0016940662 -16.647538 0 265700 -16.647538 -16.647538 8.8382519e-06 0.00012925897 -0.00016937155 6.6627331e-05 -16.647538 0 265800 -16.647538 -16.647538 7.9289022e-07 -3.5248381e-07 2.7907711e-06 -5.9616623e-08 -16.647538 0 265823 -16.647538 -16.647538 -2.8960902e-08 4.4916657e-07 -3.0299266e-07 -2.3305661e-07 -16.647538 0 Loop time of 1.02193 on 1 procs for 654 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6466027198 -16.64753763 -16.64753763 Force two-norm initial, final = 0.169514 3.80838e-10 Force max component initial, final = 0.1598 2.65097e-10 Final line search alpha, max atom move = 1 2.65097e-10 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84904 | 0.84904 | 0.84904 | 0.0 | 83.08 Neigh | 0.023582 | 0.023582 | 0.023582 | 0.0 | 2.31 Comm | 0.039021 | 0.039021 | 0.039021 | 0.0 | 3.82 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.07 Other | | 0.1093 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62986 ave 62986 max 62986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62986 Ave neighs/atom = 542.983 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265823 -16.639104 -16.639104 74.949045 -17.58005 9.0370341 233.39015 -16.639104 0 265900 -16.639796 -16.639796 -2.5824376 -5.6671308 3.4913644 -5.5715465 -16.639796 0 266000 -16.639804 -16.639804 -0.70501344 -2.0591098 -0.64012246 0.58419198 -16.639804 0 266100 -16.639805 -16.639805 -0.23913606 0.51860405 -0.43326813 -0.8027441 -16.639805 0 266200 -16.639805 -16.639805 -0.0012796826 -0.071483733 -0.029516031 0.097160716 -16.639805 0 266299 -16.639805 -16.639805 -0.0010648989 -3.7757891e-05 -0.0018397961 -0.0013171428 -16.639805 0 Loop time of 0.764032 on 1 procs for 476 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 = -16.6391037014 -16.6398051532 -16.6398051532 Force two-norm initial, final = 0.146101 1.3496e-06 Force max component initial, final = 0.137736 1.08615e-06 Final line search alpha, max atom move = 1 1.08615e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63656 | 0.63656 | 0.63656 | 0.0 | 83.32 Neigh | 0.014352 | 0.014352 | 0.014352 | 0.0 | 1.88 Comm | 0.029552 | 0.029552 | 0.029552 | 0.0 | 3.87 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.01 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.07 Other | | 0.08291 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 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 : 266299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266299 -16.632919 -16.632919 61.441341 -17.450259 8.3621077 193.41218 -16.632919 0 266300 -16.632948 -16.632948 -44.443535 -50.900114 -44.175244 -38.255248 -16.632948 0 266400 -16.633407 -16.633407 -4.7716576 -4.4178163 -4.7972742 -5.0998823 -16.633407 0 266500 -16.633408 -16.633408 -0.067156212 -0.071563376 -0.16524105 0.035335787 -16.633408 0 266600 -16.633408 -16.633408 0.019718126 0.020995456 0.0092231021 0.028935819 -16.633408 0 266700 -16.633408 -16.633408 -0.0018451426 -0.00043200662 -0.0013607696 -0.0037426515 -16.633408 0 266800 -16.633408 -16.633408 3.4495091e-05 2.0920925e-05 1.3828534e-05 6.8735813e-05 -16.633408 0 266900 -16.633408 -16.633408 -9.1687188e-06 -5.6008073e-06 -7.0081098e-06 -1.4897239e-05 -16.633408 0 266903 -16.633408 -16.633408 -2.7062e-06 -5.9786259e-06 -4.9421964e-06 2.8022222e-06 -16.633408 0 Loop time of 0.97834 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 = -16.6329188433 -16.6334076716 -16.6334076716 Force two-norm initial, final = 0.121204 5.20661e-09 Force max component initial, final = 0.114189 3.53111e-09 Final line search alpha, max atom move = 1 3.53111e-09 Iterations, force evaluations = 604 1205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82448 | 0.82448 | 0.82448 | 0.0 | 84.27 Neigh | 0.0064328 | 0.0064328 | 0.0064328 | 0.0 | 0.66 Comm | 0.037804 | 0.037804 | 0.037804 | 0.0 | 3.86 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.08 Other | | 0.1087 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 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 : 266903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266903 -16.628023 -16.628023 48.882487 -14.200947 6.3469805 154.50143 -16.628023 0 267000 -16.628336 -16.628336 1.3710617 0.9481622 2.0843463 1.0806766 -16.628336 0 267100 -16.628337 -16.628337 -0.0051731868 0.020553905 -0.027272338 -0.008801128 -16.628337 0 267200 -16.628337 -16.628337 -0.00069823772 0.0037095485 -0.0041708534 -0.0016334083 -16.628337 0 267300 -16.628337 -16.628337 -9.3902003e-06 -0.00013375513 0.00011361563 -8.0311069e-06 -16.628337 0 267400 -16.628337 -16.628337 -3.9056679e-06 7.9547385e-05 -0.00020540675 0.00011414236 -16.628337 0 267500 -16.628337 -16.628337 -2.7122606e-06 -9.659089e-05 0.00010608306 -1.7628948e-05 -16.628337 0 267600 -16.628337 -16.628337 -2.5509737e-06 5.2293375e-05 -5.0745174e-05 -9.2011223e-06 -16.628337 0 267700 -16.628337 -16.628337 -7.8674229e-07 -5.9871853e-07 -8.6541176e-07 -8.9609659e-07 -16.628337 0 267800 -16.628337 -16.628337 -6.1170342e-08 -9.4438319e-08 -6.0959389e-08 -2.811332e-08 -16.628337 0 267894 -16.628337 -16.628337 -4.7568411e-09 -8.3762806e-09 -1.8542358e-08 1.2648115e-08 -16.628337 0 Loop time of 1.54585 on 1 procs for 991 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6280232914 -16.6283365843 -16.6283365843 Force two-norm initial, final = 0.096728 1.46106e-11 Force max component initial, final = 0.091248 1.09538e-11 Final line search alpha, max atom move = 1 1.09538e-11 Iterations, force evaluations = 991 1979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2998 | 1.2998 | 1.2998 | 0.0 | 84.08 Neigh | 0.016763 | 0.016763 | 0.016763 | 0.0 | 1.08 Comm | 0.059498 | 0.059498 | 0.059498 | 0.0 | 3.85 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.02 Modify | 0.0011947 | 0.0011947 | 0.0011947 | 0.0 | 0.08 Other | | 0.1684 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 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 : 267894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267894 -16.624386 -16.624386 36.407477 -11.431676 5.6903562 114.96375 -16.624386 0 267900 -16.624502 -16.624502 -3.8280622 -5.1085107 2.8308731 -9.2065491 -16.624502 0 268000 -16.624561 -16.624561 0.010453472 0.0080585249 -0.023577474 0.046879365 -16.624561 0 268100 -16.624561 -16.624561 -0.0051504251 -0.0075974868 -0.011895518 0.0040417297 -16.624561 0 268200 -16.624561 -16.624561 -5.077229e-05 -4.0251911e-06 -7.7609649e-05 -7.0682031e-05 -16.624561 0 268300 -16.624561 -16.624561 -4.1149024e-06 -3.5573572e-06 -1.4914668e-06 -7.2958832e-06 -16.624561 0 268400 -16.624561 -16.624561 -6.4538125e-08 5.5719813e-08 -9.7137177e-08 -1.5219701e-07 -16.624561 0 268437 -16.624561 -16.624561 2.0974369e-09 1.3240123e-09 2.326382e-09 2.6419164e-09 -16.624561 0 Loop time of 0.819198 on 1 procs for 543 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6243855927 -16.6245614048 -16.6245614048 Force two-norm initial, final = 0.0720152 3.74462e-12 Force max component initial, final = 0.0679164 1.56075e-12 Final line search alpha, max atom move = 1 1.56075e-12 Iterations, force evaluations = 543 1085 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68968 | 0.68968 | 0.68968 | 0.0 | 84.19 Neigh | 0.0095015 | 0.0095015 | 0.0095015 | 0.0 | 1.16 Comm | 0.03133 | 0.03133 | 0.03133 | 0.0 | 3.82 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.03 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.08 Other | | 0.08785 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62978 ave 62978 max 62978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62978 Ave neighs/atom = 542.914 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 : 268437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268437 -16.621968 -16.621968 23.455603 -8.6220803 2.8522917 76.136597 -16.621968 0 268500 -16.622046 -16.622046 -0.6121623 -5.4302082 2.4349577 1.1587636 -16.622046 0 268600 -16.622047 -16.622047 -0.17582606 -0.067347972 -0.27579315 -0.18433704 -16.622047 0 268700 -16.622047 -16.622047 -0.0024385138 -0.002615117 -0.0020683014 -0.002632123 -16.622047 0 268792 -16.622047 -16.622047 1.820499e-06 4.6670396e-06 -3.5517333e-06 4.3461907e-06 -16.622047 0 Loop time of 0.552072 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6219683907 -16.6220466646 -16.6220466646 Force two-norm initial, final = 0.0477187 1.6713e-07 Force max component initial, final = 0.0449885 3.41813e-08 Final line search alpha, max atom move = 0.5 1.70907e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4637 | 0.4637 | 0.4637 | 0.0 | 83.99 Neigh | 0.0073009 | 0.0073009 | 0.0073009 | 0.0 | 1.32 Comm | 0.020566 | 0.020566 | 0.020566 | 0.0 | 3.73 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.07 Other | | 0.06004 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 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 : 268792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268792 -16.620743 -16.620743 13.236362 -2.3136378 2.0700309 39.952694 -16.620743 0 268800 -16.620759 -16.620759 4.8434314 18.634552 -6.413455 2.3091977 -16.620759 0 268900 -16.620764 -16.620764 0.005996432 0.021244969 0.010983515 -0.014239188 -16.620764 0 269000 -16.620764 -16.620764 -0.0016034331 -0.0038137949 0.0031159791 -0.0041124836 -16.620764 0 269100 -16.620764 -16.620764 -0.00094574538 -0.00054525513 -0.0010165882 -0.0012753928 -16.620764 0 269150 -16.620764 -16.620764 -6.5554171e-07 -1.1088494e-06 -3.567334e-07 -5.0104234e-07 -16.620764 0 Loop time of 0.55201 on 1 procs for 358 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6207429447 -16.6207640093 -16.6207640093 Force two-norm initial, final = 0.0248761 2.09548e-08 Force max component initial, final = 0.0236111 4.12736e-09 Final line search alpha, max atom move = 0.5 2.06368e-09 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46268 | 0.46268 | 0.46268 | 0.0 | 83.82 Neigh | 0.0083444 | 0.0083444 | 0.0083444 | 0.0 | 1.51 Comm | 0.021096 | 0.021096 | 0.021096 | 0.0 | 3.82 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.08 Other | | 0.05932 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269150 -16.620701 -16.620701 0.17409066 -0.44806147 -0.088330526 1.058664 -16.620701 0 269200 -16.620701 -16.620701 -0.0009149694 0.0015711235 0.0016157129 -0.0059317447 -16.620701 0 269300 -16.620701 -16.620701 -0.00078319788 -4.6176311e-05 -0.001861252 -0.00044216533 -16.620701 0 269304 -16.620701 -16.620701 -0.0007054376 -6.2113366e-05 -0.0010318249 -0.0010223746 -16.620701 0 Loop time of 0.237129 on 1 procs for 154 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 = -16.6207010314 -16.6207010756 -16.6207010756 Force two-norm initial, final = 0.00078742 8.91261e-07 Force max component initial, final = 0.000625695 6.09833e-07 Final line search alpha, max atom move = 1 6.09833e-07 Iterations, force evaluations = 154 307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20186 | 0.20186 | 0.20186 | 0.0 | 85.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087626 | 0.0087626 | 0.0087626 | 0.0 | 3.70 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.07 Other | | 0.02627 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 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 : 269304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269304 -16.62184 -16.62184 -9.8332956 4.3248286 -0.88804425 -32.936671 -16.62184 0 269400 -16.621855 -16.621855 0.51063046 1.5099543 0.30803858 -0.28610154 -16.621855 0 269500 -16.621856 -16.621856 0.032935375 -0.21874878 0.031925585 0.28562932 -16.621856 0 269600 -16.621856 -16.621856 -0.020283866 -0.0010486799 0.01235265 -0.072155569 -16.621856 0 269700 -16.621856 -16.621856 -0.0052082793 0.0084664407 -0.022385182 -0.0017060965 -16.621856 0 269800 -16.621856 -16.621856 0.00019041799 0.00094853323 -0.00010011128 -0.00027716798 -16.621856 0 269900 -16.621856 -16.621856 1.5257543e-05 3.5075714e-06 2.696596e-05 1.5299097e-05 -16.621856 0 269918 -16.621856 -16.621856 8.8034483e-06 2.5706913e-05 9.2160346e-06 -8.5126024e-06 -16.621856 0 Loop time of 0.960748 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 = -16.6218399215 -16.6218555879 -16.6218555879 Force two-norm initial, final = 0.0206957 1.71577e-08 Force max component initial, final = 0.0194664 1.51923e-08 Final line search alpha, max atom move = 1 1.51923e-08 Iterations, force evaluations = 614 1227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81299 | 0.81299 | 0.81299 | 0.0 | 84.62 Neigh | 0.0038612 | 0.0038612 | 0.0038612 | 0.0 | 0.40 Comm | 0.036493 | 0.036493 | 0.036493 | 0.0 | 3.80 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.08 Other | | 0.1065 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 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 : 269918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269918 -16.624169 -16.624169 -20.966963 7.67248 -2.4930458 -68.080324 -16.624169 0 270000 -16.624234 -16.624234 -1.815845 -1.4928011 0.17891069 -4.1336444 -16.624234 0 270100 -16.624236 -16.624236 -0.12781986 -0.71222661 -0.24404888 0.57281592 -16.624236 0 270200 -16.624236 -16.624236 0.24728373 0.22574856 0.28938147 0.22672115 -16.624236 0 270300 -16.624236 -16.624236 -0.074067716 0.10490507 -0.046041578 -0.28106664 -16.624236 0 270378 -16.624236 -16.624236 1.0992657e-05 -3.1382665e-06 7.7328585e-05 -4.1212347e-05 -16.624236 0 Loop time of 0.712731 on 1 procs for 460 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6241691005 -16.624236254 -16.624236254 Force two-norm initial, final = 0.0426533 9.53701e-08 Force max component initial, final = 0.0402346 4.56946e-08 Final line search alpha, max atom move = 0.5 2.28473e-08 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59872 | 0.59872 | 0.59872 | 0.0 | 84.00 Neigh | 0.0069046 | 0.0069046 | 0.0069046 | 0.0 | 0.97 Comm | 0.027397 | 0.027397 | 0.027397 | 0.0 | 3.84 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.07 Other | | 0.07905 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 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 : 270378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270378 -16.627715 -16.627715 -32.158155 9.6347863 -4.1414741 -101.96778 -16.627715 0 270400 -16.62785 -16.62785 0.56890546 -19.031716 7.6061585 13.132274 -16.62785 0 270500 -16.627868 -16.627868 -0.033230099 0.11562403 -0.2414767 0.026162368 -16.627868 0 270600 -16.627869 -16.627869 -0.0064579768 -0.006758688 -0.0034070922 -0.00920815 -16.627869 0 270700 -16.627869 -16.627869 -0.0007470947 -0.00095281991 -0.00051492057 -0.00077354363 -16.627869 0 270733 -16.627869 -16.627869 -4.6554016e-08 7.5902773e-07 4.0281149e-06 -4.9268046e-06 -16.627869 0 Loop time of 0.547846 on 1 procs for 355 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 = -16.6277147377 -16.6278685151 -16.6278685151 Force two-norm initial, final = 0.063801 2.55745e-08 Force max component initial, final = 0.0602535 5.28683e-09 Final line search alpha, max atom move = 0.5 2.64342e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45657 | 0.45657 | 0.45657 | 0.0 | 83.34 Neigh | 0.009851 | 0.009851 | 0.009851 | 0.0 | 1.80 Comm | 0.021466 | 0.021466 | 0.021466 | 0.0 | 3.92 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.08 Other | | 0.05941 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270733 -16.632513 -16.632513 -42.9708 11.51225 -5.5307015 -134.89395 -16.632513 0 270800 -16.632786 -16.632786 -6.5725358 -8.3675037 -3.6675202 -7.6825834 -16.632786 0 270900 -16.632788 -16.632788 -0.11524756 0.3888635 -0.67064266 -0.063963519 -16.632788 0 271000 -16.632788 -16.632788 -0.0098554982 -0.12419033 0.091787869 0.0028359675 -16.632788 0 271100 -16.632788 -16.632788 0.004655735 0.019017929 -0.001727455 -0.0033232685 -16.632788 0 271200 -16.632788 -16.632788 -0.00028640442 -0.0015667074 0.001898444 -0.0011909499 -16.632788 0 271271 -16.632788 -16.632788 -0.0019758053 -0.0029461531 -0.00094593892 -0.002035324 -16.632788 0 Loop time of 0.828152 on 1 procs for 538 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 = -16.6325128839 -16.6327877464 -16.6327877464 Force two-norm initial, final = 0.0843691 2.20198e-06 Force max component initial, final = 0.0796933 1.74002e-06 Final line search alpha, max atom move = 1 1.74002e-06 Iterations, force evaluations = 538 1075 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6903 | 0.6903 | 0.6903 | 0.0 | 83.35 Neigh | 0.014854 | 0.014854 | 0.014854 | 0.0 | 1.79 Comm | 0.03236 | 0.03236 | 0.03236 | 0.0 | 3.91 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.08 Other | | 0.08982 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 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 : 271271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271271 -16.638598 -16.638598 -53.344124 13.730431 -7.2198832 -166.54292 -16.638598 0 271300 -16.638994 -16.638994 -5.1090867 -13.883784 -7.2399084 5.7964324 -16.638994 0 271400 -16.639026 -16.639026 -0.32073618 0.27858285 -0.13991738 -1.100874 -16.639026 0 271500 -16.639026 -16.639026 0.17500937 0.19670483 0.042080513 0.28624278 -16.639026 0 271600 -16.639026 -16.639026 0.0024268789 0.013612669 -0.0068327577 0.0005007257 -16.639026 0 271626 -16.639026 -16.639026 -5.7651761e-06 -0.00010345393 0.00010761258 -2.1454176e-05 -16.639026 0 Loop time of 0.544556 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6385981284 -16.6390263388 -16.6390263388 Force two-norm initial, final = 0.104194 7.09529e-07 Force max component initial, final = 0.0983638 1.5292e-07 Final line search alpha, max atom move = 0.5 7.64598e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44947 | 0.44947 | 0.44947 | 0.0 | 82.54 Neigh | 0.015101 | 0.015101 | 0.015101 | 0.0 | 2.77 Comm | 0.021155 | 0.021155 | 0.021155 | 0.0 | 3.88 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.07 Other | | 0.05833 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62828 ave 62828 max 62828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62828 Ave neighs/atom = 541.621 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 : 271626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271626 -16.645991 -16.645991 -64.238472 13.762767 -8.955161 -197.52302 -16.645991 0 271700 -16.646594 -16.646594 -0.31195395 0.68000857 0.14390757 -1.759778 -16.646594 0 271800 -16.646602 -16.646602 0.30320126 0.47689768 0.032924354 0.39978175 -16.646602 0 271900 -16.646602 -16.646602 -0.13026319 0.11515882 -0.16819711 -0.33775128 -16.646602 0 272000 -16.646602 -16.646602 -0.0028906681 -0.0059366692 -0.0038987765 0.0011634413 -16.646602 0 272100 -16.646602 -16.646602 0.00018338576 -0.0011728975 -0.00082489942 0.0025479542 -16.646602 0 272200 -16.646602 -16.646602 9.3407119e-05 0.00015062433 3.6717551e-05 9.2879471e-05 -16.646602 0 272300 -16.646602 -16.646602 5.4662996e-07 9.2169303e-07 1.4454127e-06 -7.272159e-07 -16.646602 0 272332 -16.646602 -16.646602 -8.6234473e-09 -1.2721113e-08 -3.3610001e-08 2.0460772e-08 -16.646602 0 Loop time of 1.11787 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 = -16.6459908841 -16.646602448 -16.646602448 Force two-norm initial, final = 0.123474 7.19676e-10 Force max component initial, final = 0.116622 1.42553e-10 Final line search alpha, max atom move = 0.5 7.12764e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93606 | 0.93606 | 0.93606 | 0.0 | 83.74 Neigh | 0.016307 | 0.016307 | 0.016307 | 0.0 | 1.46 Comm | 0.042912 | 0.042912 | 0.042912 | 0.0 | 3.84 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.08 Other | | 0.1215 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62772 ave 62772 max 62772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62772 Ave neighs/atom = 541.138 Neighbor list builds = 15 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 : 272332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272332 -16.654676 -16.654676 -72.091466 15.16259 -8.541426 -222.89556 -16.654676 0 272400 -16.655458 -16.655458 -4.4646358 4.1322363 -11.903548 -5.6225953 -16.655458 0 272500 -16.65548 -16.65548 -2.3623306 -3.9629116 -0.82291549 -2.3011649 -16.65548 0 272600 -16.655481 -16.655481 -0.01204311 -0.014898932 -0.018575365 -0.0026550341 -16.655481 0 272649 -16.655481 -16.655481 0.00038045336 -0.0028213446 0.0050286254 -0.0010659208 -16.655481 0 Loop time of 0.487772 on 1 procs for 317 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6546763528 -16.6554805532 -16.6554805532 Force two-norm initial, final = 0.139448 4.37374e-06 Force max component initial, final = 0.131548 2.96658e-06 Final line search alpha, max atom move = 1 2.96658e-06 Iterations, force evaluations = 317 633 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40231 | 0.40231 | 0.40231 | 0.0 | 82.48 Neigh | 0.013576 | 0.013576 | 0.013576 | 0.0 | 2.78 Comm | 0.019686 | 0.019686 | 0.019686 | 0.0 | 4.04 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.08 Other | | 0.05171 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62924 ave 62924 max 62924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62924 Ave neighs/atom = 542.448 Neighbor list builds = 13 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 : 272649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272649 -16.664519 -16.664519 -80.42231 12.686669 -8.9874757 -244.96612 -16.664519 0 272700 -16.665466 -16.665466 7.0541372 27.442013 -1.5547269 -4.7248747 -16.665466 0 272800 -16.6655 -16.6655 -0.23880152 -0.61551739 -0.62009656 0.51920938 -16.6655 0 272900 -16.6655 -16.6655 0.47355508 0.61261715 0.22048805 0.58756003 -16.6655 0 273000 -16.665501 -16.665501 0.08975546 0.0074282111 0.11929769 0.14254048 -16.665501 0 273100 -16.665501 -16.665501 0.030855027 0.049053177 0.014887095 0.02862481 -16.665501 0 273200 -16.665501 -16.665501 -0.0041263996 -0.0070422553 -0.004517419 -0.00081952434 -16.665501 0 273220 -16.665501 -16.665501 0.00019656728 0.00046527667 0.00056394416 -0.00043951899 -16.665501 0 Loop time of 0.892078 on 1 procs for 571 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6645191952 -16.6655005296 -16.6655005296 Force two-norm initial, final = 0.153157 6.18109e-07 Force max component initial, final = 0.144508 3.32531e-07 Final line search alpha, max atom move = 1 3.32531e-07 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.735 | 0.735 | 0.735 | 0.0 | 82.39 Neigh | 0.025182 | 0.025182 | 0.025182 | 0.0 | 2.82 Comm | 0.034325 | 0.034325 | 0.034325 | 0.0 | 3.85 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.07 Other | | 0.09675 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 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 : 273220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273220 -16.675181 -16.675181 -84.612214 8.9512653 -8.1419448 -254.64596 -16.675181 0 273300 -16.676257 -16.676257 -3.1662144 -6.7754016 0.0049930156 -2.7282346 -16.676257 0 273400 -16.676273 -16.676273 -0.065657572 -0.064264221 0.3013226 -0.43403109 -16.676273 0 273500 -16.676273 -16.676273 -0.016977816 -0.065404677 0.016203458 -0.0017322303 -16.676273 0 273600 -16.676273 -16.676273 -6.4614841e-05 -0.00069421625 9.0149111e-05 0.00041022262 -16.676273 0 273700 -16.676273 -16.676273 -6.1891029e-05 -0.00010736262 3.0473395e-05 -0.00010878387 -16.676273 0 273741 -16.676273 -16.676273 -4.1540277e-05 -2.7845022e-05 -2.8050488e-05 -6.872532e-05 -16.676273 0 Loop time of 0.809266 on 1 procs for 521 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6751813241 -16.6762729384 -16.6762729384 Force two-norm initial, final = 0.159324 5.36745e-08 Force max component initial, final = 0.150144 4.05239e-08 Final line search alpha, max atom move = 1 4.05239e-08 Iterations, force evaluations = 521 1041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66916 | 0.66916 | 0.66916 | 0.0 | 82.69 Neigh | 0.021215 | 0.021215 | 0.021215 | 0.0 | 2.62 Comm | 0.030806 | 0.030806 | 0.030806 | 0.0 | 3.81 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.07 Other | | 0.08741 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 Neighbor list builds = 19 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 : 273741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273741 -16.686016 -16.686016 -84.860271 2.634975 -6.3121646 -250.90362 -16.686016 0 273800 -16.687068 -16.687068 -0.63429504 -5.1273368 6.2385505 -3.0140989 -16.687068 0 273900 -16.687087 -16.687087 1.0105567 -0.21757455 1.1740086 2.0752361 -16.687087 0 274000 -16.687087 -16.687087 0.11040297 0.45814906 0.040457637 -0.16739779 -16.687087 0 274100 -16.687088 -16.687088 -0.0040937436 0.011272798 -0.03937615 0.015822121 -16.687088 0 274200 -16.687088 -16.687088 -4.886692e-05 -0.00077281757 0.00011254949 0.00051366731 -16.687088 0 274300 -16.687088 -16.687088 -1.3441003e-06 1.3065187e-05 -1.6879267e-05 -2.182216e-07 -16.687088 0 274400 -16.687088 -16.687088 -4.9933545e-09 -6.1333459e-09 -4.209712e-09 -4.6370055e-09 -16.687088 0 274404 -16.687088 -16.687088 -2.0472456e-09 -2.5976512e-09 -3.2366392e-09 -3.0744627e-10 -16.687088 0 Loop time of 1.04476 on 1 procs for 663 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6860162849 -16.6870875477 -16.6870875477 Force two-norm initial, final = 0.156987 4.02767e-12 Force max component initial, final = 0.147862 1.90659e-12 Final line search alpha, max atom move = 1 1.90659e-12 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86479 | 0.86479 | 0.86479 | 0.0 | 82.77 Neigh | 0.022588 | 0.022588 | 0.022588 | 0.0 | 2.16 Comm | 0.04104 | 0.04104 | 0.04104 | 0.0 | 3.93 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.08 Other | | 0.1153 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274404 -16.695959 -16.695959 -74.477881 -3.5534312 0.52556574 -220.40578 -16.695959 0 274500 -16.696805 -16.696805 2.9798124 5.9711373 -2.2997045 5.2680044 -16.696805 0 274600 -16.696808 -16.696808 -0.001556098 0.0026379425 -0.0041514176 -0.0031548188 -16.696808 0 274700 -16.696808 -16.696808 -0.00041733685 -0.00042072906 -0.00013260924 -0.00069867227 -16.696808 0 274715 -16.696808 -16.696808 0.00016117567 0.00026795002 -6.2858402e-05 0.0002784354 -16.696808 0 Loop time of 0.481229 on 1 procs for 311 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6959594985 -16.6968080952 -16.6968080952 Force two-norm initial, final = 0.13818 2.31098e-07 Force max component initial, final = 0.129826 1.64021e-07 Final line search alpha, max atom move = 1 1.64021e-07 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39307 | 0.39307 | 0.39307 | 0.0 | 81.68 Neigh | 0.017568 | 0.017568 | 0.017568 | 0.0 | 3.65 Comm | 0.018535 | 0.018535 | 0.018535 | 0.0 | 3.85 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.07 Other | | 0.05163 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63090 ave 63090 max 63090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63090 Ave neighs/atom = 543.879 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 : 274715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274715 -16.703515 -16.703515 -55.80488 -12.942381 7.9977186 -162.46998 -16.703515 0 274800 -16.703968 -16.703968 2.5769494 10.564453 1.730293 -4.5638975 -16.703968 0 274900 -16.703969 -16.703969 0.061731963 0.091847763 0.083797507 0.0095506186 -16.703969 0 275000 -16.703969 -16.703969 0.0059895141 0.010234675 0.011252566 -0.0035186984 -16.703969 0 275070 -16.703969 -16.703969 -3.4117277e-06 -0.00013274657 4.3009386e-05 7.9501999e-05 -16.703969 0 Loop time of 0.547412 on 1 procs for 355 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 = -16.7035154426 -16.7039692507 -16.7039692507 Force two-norm initial, final = 0.102357 9.00053e-07 Force max component initial, final = 0.09566 1.624e-07 Final line search alpha, max atom move = 0.5 8.12002e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45051 | 0.45051 | 0.45051 | 0.0 | 82.30 Neigh | 0.01564 | 0.01564 | 0.01564 | 0.0 | 2.86 Comm | 0.021822 | 0.021822 | 0.021822 | 0.0 | 3.99 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.08 Other | | 0.05888 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 Neighbor list builds = 13 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275070 -16.707141 -16.707141 -27.1387 -22.995009 17.251803 -75.672895 -16.707141 0 275100 -16.707228 -16.707228 4.1627099 17.06783 -1.9877273 -2.5919735 -16.707228 0 275200 -16.707235 -16.707235 1.5088984 -0.29289993 1.6481399 3.1714553 -16.707235 0 275300 -16.707235 -16.707235 0.13960129 -0.43906184 0.1747982 0.6830675 -16.707235 0 275400 -16.707235 -16.707235 -0.10316764 -0.1987804 -0.017883093 -0.092839432 -16.707235 0 275500 -16.707235 -16.707235 -0.023337026 -0.013174314 0.0038585062 -0.060695271 -16.707235 0 275515 -16.707235 -16.707235 0.00056668309 0.00081304493 0.0003001527 0.00058685163 -16.707235 0 Loop time of 0.659527 on 1 procs for 445 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.707140844 -16.7072354492 -16.7072354492 Force two-norm initial, final = 0.0504084 8.41798e-07 Force max component initial, final = 0.0445421 4.78518e-07 Final line search alpha, max atom move = 1 4.78518e-07 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55805 | 0.55805 | 0.55805 | 0.0 | 84.61 Neigh | 0.0039299 | 0.0039299 | 0.0039299 | 0.0 | 0.60 Comm | 0.025243 | 0.025243 | 0.025243 | 0.0 | 3.83 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.07 Other | | 0.07167 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275515 -16.706122 -16.706122 7.4217196 -32.255298 27.573527 26.94693 -16.706122 0 275600 -16.706136 -16.706136 -0.69232781 -1.3710063 -1.0061767 0.30019962 -16.706136 0 275700 -16.706136 -16.706136 0.021226784 -0.068221727 -0.056310417 0.1882125 -16.706136 0 275800 -16.706136 -16.706136 0.0013960982 0.00063708412 0.00017158956 0.003379621 -16.706136 0 275900 -16.706136 -16.706136 0.00058554943 0.00068254414 0.00053759524 0.0005365089 -16.706136 0 276000 -16.706136 -16.706136 -2.4445924e-05 -2.7411442e-05 -3.1491469e-05 -1.4434863e-05 -16.706136 0 276100 -16.706136 -16.706136 4.500885e-07 5.963627e-07 6.9565634e-07 5.8246445e-08 -16.706136 0 276200 -16.706136 -16.706136 -1.8326592e-09 -6.6042542e-09 -5.7120149e-09 6.8182915e-09 -16.706136 0 276258 -16.706136 -16.706136 1.1236735e-08 -9.0402225e-10 1.7901352e-08 1.6712874e-08 -16.706136 0 Loop time of 1.09243 on 1 procs for 743 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7061219435 -16.7061360268 -16.7061360268 Force two-norm initial, final = 0.0302047 1.45741e-11 Force max component initial, final = 0.0189834 1.05349e-11 Final line search alpha, max atom move = 1 1.05349e-11 Iterations, force evaluations = 743 1485 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92979 | 0.92979 | 0.92979 | 0.0 | 85.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041667 | 0.041667 | 0.041667 | 0.0 | 3.81 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.08 Other | | 0.1199 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63226 ave 63226 max 63226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63226 Ave neighs/atom = 545.052 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 : 276258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276258 -16.701124 -16.701124 41.370143 -34.105607 36.090263 122.12577 -16.701124 0 276300 -16.701342 -16.701342 5.2705344 2.6809265 5.1747386 7.955938 -16.701342 0 276400 -16.70135 -16.70135 -0.12770563 -0.94014205 0.41197025 0.14505492 -16.70135 0 276500 -16.70135 -16.70135 -0.084395443 0.44880961 -0.5958144 -0.10618154 -16.70135 0 276600 -16.70135 -16.70135 -0.019210962 -0.15971397 0.11268275 -0.010601665 -16.70135 0 276700 -16.70135 -16.70135 -0.058830205 -0.031774939 -0.0250018 -0.11971388 -16.70135 0 276800 -16.70135 -16.70135 -0.054480707 -0.069027314 -0.055908088 -0.03850672 -16.70135 0 276900 -16.70135 -16.70135 -0.0054460257 -0.014988649 -0.014163534 0.012814107 -16.70135 0 277000 -16.70135 -16.70135 -9.2177519e-06 -6.6246182e-05 5.9483167e-06 3.2644609e-05 -16.70135 0 277100 -16.70135 -16.70135 0.00012592217 0.0001129667 0.00012212166 0.00014267815 -16.70135 0 277200 -16.70135 -16.70135 -7.8120079e-06 -2.9710236e-05 -1.0401273e-05 1.6675486e-05 -16.70135 0 277300 -16.70135 -16.70135 -3.4578081e-06 -2.9166194e-06 1.0513948e-06 -8.5081998e-06 -16.70135 0 277315 -16.70135 -16.70135 6.7240014e-09 -4.5743917e-08 8.7313028e-08 -2.1397107e-08 -16.70135 0 Loop time of 1.63689 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7011239727 -16.7013504637 -16.7013504637 Force two-norm initial, final = 0.0820339 1.74828e-09 Force max component initial, final = 0.0718778 4.22005e-10 Final line search alpha, max atom move = 0.5 2.11003e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3806 | 1.3806 | 1.3806 | 0.0 | 84.34 Neigh | 0.0090668 | 0.0090668 | 0.0090668 | 0.0 | 0.55 Comm | 0.062769 | 0.062769 | 0.062769 | 0.0 | 3.83 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.02 Modify | 0.0013349 | 0.0013349 | 0.0013349 | 0.0 | 0.08 Other | | 0.1829 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 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 : 277315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277315 -16.693754 -16.693754 62.933512 -37.889449 39.750527 186.93946 -16.693754 0 277400 -16.694254 -16.694254 -1.6056596 -3.8037592 -11.604225 10.591005 -16.694254 0 277500 -16.694255 -16.694255 -0.041869272 -0.076005403 0.21979442 -0.26939683 -16.694255 0 277600 -16.694255 -16.694255 -0.031472314 -0.040509363 0.012543565 -0.066451143 -16.694255 0 277700 -16.694255 -16.694255 -0.0030208224 -0.0034481686 -0.0029852346 -0.0026290639 -16.694255 0 277780 -16.694255 -16.694255 -0.0001260255 -0.00014807827 -0.00014866923 -8.1328983e-05 -16.694255 0 Loop time of 0.715919 on 1 procs for 465 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6937539407 -16.6942552518 -16.6942552518 Force two-norm initial, final = 0.121571 1.40503e-07 Force max component initial, final = 0.110046 8.7534e-08 Final line search alpha, max atom move = 1 8.7534e-08 Iterations, force evaluations = 465 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59314 | 0.59314 | 0.59314 | 0.0 | 82.85 Neigh | 0.018379 | 0.018379 | 0.018379 | 0.0 | 2.57 Comm | 0.027634 | 0.027634 | 0.027634 | 0.0 | 3.86 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.08 Other | | 0.07611 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 277780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277780 -16.688011 -16.688011 54.031578 12.541144 -4.7364565 154.29005 -16.688011 0 277800 -16.688312 -16.688312 3.138275 4.249832 3.8067513 1.3582417 -16.688312 0 277900 -16.68835 -16.68835 -0.439074 -0.49693077 -0.11659073 -0.70370052 -16.68835 0 278000 -16.68835 -16.68835 -0.0059021539 -0.0035962479 -0.0067613603 -0.0073488534 -16.68835 0 278100 -16.68835 -16.68835 4.187536e-05 0.00024739933 -0.00031319309 0.00019141984 -16.68835 0 278135 -16.68835 -16.68835 1.4494941e-07 -1.5567684e-05 5.0323208e-06 1.0970212e-05 -16.68835 0 Loop time of 0.563751 on 1 procs for 355 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 = -16.688010722 -16.6883502807 -16.6883502807 Force two-norm initial, final = 0.0969868 5.55046e-08 Force max component initial, final = 0.0908527 1.0457e-08 Final line search alpha, max atom move = 0.5 5.22848e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46794 | 0.46794 | 0.46794 | 0.0 | 83.01 Neigh | 0.012386 | 0.012386 | 0.012386 | 0.0 | 2.20 Comm | 0.021874 | 0.021874 | 0.021874 | 0.0 | 3.88 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.08 Other | | 0.06096 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 278135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278135 -16.679147 -16.679147 77.185715 -32.182727 33.430607 230.30927 -16.679147 0 278200 -16.67987 -16.67987 1.8718405 1.665606 1.4687477 2.4811677 -16.67987 0 278300 -16.67988 -16.67988 0.070623018 0.094006486 0.036693406 0.081169162 -16.67988 0 278400 -16.67988 -16.67988 -0.0013366501 0.0014777995 -0.01136311 0.0058753603 -16.67988 0 278500 -16.67988 -16.67988 -0.00010822187 -8.0831072e-05 -0.00010564693 -0.0001381876 -16.67988 0 278600 -16.67988 -16.67988 9.7882368e-11 3.7215548e-07 4.7818339e-07 -8.5004523e-07 -16.67988 0 278700 -16.67988 -16.67988 7.3599869e-08 3.5093314e-08 1.1020045e-08 1.7468625e-07 -16.67988 0 278743 -16.67988 -16.67988 1.3220301e-08 1.858647e-08 1.4815762e-08 6.2586692e-09 -16.67988 0 Loop time of 0.940688 on 1 procs for 608 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6791469722 -16.6798795561 -16.6798795561 Force two-norm initial, final = 0.146907 2.05179e-11 Force max component initial, final = 0.135651 1.09529e-11 Final line search alpha, max atom move = 1 1.09529e-11 Iterations, force evaluations = 608 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78603 | 0.78603 | 0.78603 | 0.0 | 83.56 Neigh | 0.016699 | 0.016699 | 0.016699 | 0.0 | 1.78 Comm | 0.035981 | 0.035981 | 0.035981 | 0.0 | 3.82 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.08 Other | | 0.1011 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 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 : 278743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278743 -16.671091 -16.671091 76.837388 -27.80191 30.374926 227.93915 -16.671091 0 278800 -16.671763 -16.671763 -13.188974 -6.9858457 -21.419737 -11.161341 -16.671763 0 278900 -16.671781 -16.671781 0.56371023 0.77925441 1.2118864 -0.30001011 -16.671781 0 279000 -16.671781 -16.671781 -0.0055788091 0.01692427 -0.0054131066 -0.02824759 -16.671781 0 279100 -16.671781 -16.671781 5.3502736e-06 0.00026422349 -0.00028732274 3.9150069e-05 -16.671781 0 279200 -16.671781 -16.671781 -5.001515e-06 -6.1917365e-06 -3.7830764e-06 -5.0297321e-06 -16.671781 0 279300 -16.671781 -16.671781 -6.6607175e-08 4.2952124e-08 -2.0289308e-07 -3.988057e-08 -16.671781 0 279329 -16.671781 -16.671781 3.4148172e-07 1.6635758e-07 5.1945538e-07 3.386322e-07 -16.671781 0 Loop time of 0.932996 on 1 procs for 586 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6710911631 -16.6717809397 -16.6717809397 Force two-norm initial, final = 0.144512 3.99261e-10 Force max component initial, final = 0.134305 3.0617e-10 Final line search alpha, max atom move = 1 3.0617e-10 Iterations, force evaluations = 586 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7715 | 0.7715 | 0.7715 | 0.0 | 82.69 Neigh | 0.021442 | 0.021442 | 0.021442 | 0.0 | 2.30 Comm | 0.036462 | 0.036462 | 0.036462 | 0.0 | 3.91 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.07 Other | | 0.1027 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62898 ave 62898 max 62898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62898 Ave neighs/atom = 542.224 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 : 279329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279329 -16.664025 -16.664025 66.944176 -26.580539 25.657667 201.7554 -16.664025 0 279400 -16.664567 -16.664567 2.2597669 1.3016069 -9.4745208 14.952215 -16.664567 0 279500 -16.664575 -16.664575 0.38540146 0.45677113 0.28024645 0.41918681 -16.664575 0 279600 -16.664575 -16.664575 0.013624191 0.023014011 0.0071829629 0.0106756 -16.664575 0 279692 -16.664575 -16.664575 -1.7983731e-06 -5.6872205e-06 -3.6712856e-06 3.9633867e-06 -16.664575 0 Loop time of 0.59546 on 1 procs for 363 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 = -16.6640254798 -16.6645750735 -16.6645750735 Force two-norm initial, final = 0.128049 1.77454e-07 Force max component initial, final = 0.118923 3.94201e-08 Final line search alpha, max atom move = 0.5 1.97101e-08 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48918 | 0.48918 | 0.48918 | 0.0 | 82.15 Neigh | 0.01767 | 0.01767 | 0.01767 | 0.0 | 2.97 Comm | 0.023431 | 0.023431 | 0.023431 | 0.0 | 3.93 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.09 Other | | 0.06455 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 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 : 279692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279692 -16.65814 -16.65814 57.026664 -20.661948 21.25928 170.48266 -16.65814 0 279700 -16.658415 -16.658415 -41.271637 -19.332518 -86.751326 -17.731066 -16.658415 0 279800 -16.658526 -16.658526 0.2932165 2.603364 -2.2656982 0.54198364 -16.658526 0 279900 -16.658533 -16.658533 0.05008332 0.19522357 0.43903336 -0.48400697 -16.658533 0 280000 -16.658533 -16.658533 0.00036150565 0.0027717209 6.8463167e-05 -0.0017556671 -16.658533 0 280100 -16.658533 -16.658533 -4.955814e-05 0.00027668759 -0.00011854161 -0.0003068204 -16.658533 0 280200 -16.658533 -16.658533 -1.4744803e-05 -0.00023947087 0.00018492875 1.0307712e-05 -16.658533 0 280300 -16.658533 -16.658533 -2.3577377e-07 1.2111743e-06 -3.6157881e-06 1.6972924e-06 -16.658533 0 280307 -16.658533 -16.658533 1.5059846e-06 1.2190617e-05 -1.4121052e-06 -6.2605578e-06 -16.658533 0 Loop time of 0.958535 on 1 procs for 615 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6581403387 -16.6585331971 -16.6585331971 Force two-norm initial, final = 0.107959 8.24406e-09 Force max component initial, final = 0.100524 7.19059e-09 Final line search alpha, max atom move = 1 7.19059e-09 Iterations, force evaluations = 615 1229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79628 | 0.79628 | 0.79628 | 0.0 | 83.07 Neigh | 0.020753 | 0.020753 | 0.020753 | 0.0 | 2.17 Comm | 0.036469 | 0.036469 | 0.036469 | 0.0 | 3.80 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.07 Other | | 0.1042 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 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 : 280307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280307 -16.653531 -16.653531 44.203815 -17.556076 16.104786 134.06273 -16.653531 0 280400 -16.653777 -16.653777 0.19975426 0.19600296 0.30954331 0.093716504 -16.653777 0 280500 -16.653777 -16.653777 -0.075703934 0.023917549 -0.1851188 -0.065910547 -16.653777 0 280600 -16.653777 -16.653777 -0.0034410681 -0.018108772 6.7351917e-05 0.0077182155 -16.653777 0 280700 -16.653777 -16.653777 -0.0038081592 -0.0042868772 -0.0045820842 -0.0025555163 -16.653777 0 280702 -16.653777 -16.653777 0.00016343085 0.00016844702 0.00026217668 5.9668845e-05 -16.653777 0 Loop time of 0.62101 on 1 procs for 395 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6535314608 -16.653776747 -16.653776747 Force two-norm initial, final = 0.0849108 8.85089e-07 Force max component initial, final = 0.0790725 1.87525e-07 Final line search alpha, max atom move = 0.5 9.37624e-08 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51736 | 0.51736 | 0.51736 | 0.0 | 83.31 Neigh | 0.011712 | 0.011712 | 0.011712 | 0.0 | 1.89 Comm | 0.023701 | 0.023701 | 0.023701 | 0.0 | 3.82 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.07 Other | | 0.06769 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 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 : 280702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280702 -16.650222 -16.650222 31.649017 -13.607587 11.653003 96.901634 -16.650222 0 280800 -16.65035 -16.65035 0.025513464 -1.1521493 -0.0016137017 1.2303034 -16.65035 0 280900 -16.65035 -16.65035 -0.13984727 -0.23453053 -0.3464831 0.16147181 -16.65035 0 281000 -16.65035 -16.65035 -0.011699942 0.0087683324 0.033234399 -0.077102557 -16.65035 0 281100 -16.65035 -16.65035 0.00077164012 0.0021373551 0.00018951992 -1.1954624e-05 -16.65035 0 281200 -16.65035 -16.65035 -1.6812812e-05 -1.2727052e-05 -3.9846031e-05 2.1346489e-06 -16.65035 0 281251 -16.65035 -16.65035 -8.6171024e-09 4.1494736e-08 -1.4367506e-07 7.6329015e-08 -16.65035 0 Loop time of 0.873653 on 1 procs for 549 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6502216286 -16.6503499652 -16.6503499652 Force two-norm initial, final = 0.0613754 1.30206e-10 Force max component initial, final = 0.0571679 8.47756e-11 Final line search alpha, max atom move = 1 8.47756e-11 Iterations, force evaluations = 549 1097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73475 | 0.73475 | 0.73475 | 0.0 | 84.10 Neigh | 0.0092828 | 0.0092828 | 0.0092828 | 0.0 | 1.06 Comm | 0.032988 | 0.032988 | 0.032988 | 0.0 | 3.78 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.07 Other | | 0.09585 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62986 ave 62986 max 62986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62986 Ave neighs/atom = 542.983 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 : 281251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281251 -16.648226 -16.648226 20.434609 -6.5304141 7.1097806 60.724459 -16.648226 0 281300 -16.648274 -16.648274 -1.313239 -1.1699442 -2.1783968 -0.59137589 -16.648274 0 281400 -16.648275 -16.648275 0.1416931 0.12453726 0.21009729 0.090444761 -16.648275 0 281500 -16.648275 -16.648275 0.0012953508 -0.00021044758 0.0037837438 0.00031275628 -16.648275 0 281600 -16.648275 -16.648275 -3.4824536e-06 -9.799857e-05 0.00016947829 -8.1927082e-05 -16.648275 0 281603 -16.648275 -16.648275 7.1945877e-06 -4.0356989e-05 -6.2929127e-06 6.8233665e-05 -16.648275 0 Loop time of 0.536689 on 1 procs for 352 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6482259315 -16.6482745561 -16.6482745561 Force two-norm initial, final = 0.0381766 7.65265e-08 Force max component initial, final = 0.0358312 4.0262e-08 Final line search alpha, max atom move = 1 4.0262e-08 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45 | 0.45 | 0.45 | 0.0 | 83.85 Neigh | 0.0076923 | 0.0076923 | 0.0076923 | 0.0 | 1.43 Comm | 0.020618 | 0.020618 | 0.020618 | 0.0 | 3.84 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.08 Other | | 0.05787 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62986 ave 62986 max 62986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62986 Ave neighs/atom = 542.983 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 : 281603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281603 -16.64754 -16.64754 6.9048389 -2.8021548 2.8626862 20.653985 -16.64754 0 281700 -16.647546 -16.647546 -0.077190224 -0.26508285 -0.13006425 0.16357642 -16.647546 0 281800 -16.647546 -16.647546 0.00025904367 -0.031982769 0.017163663 0.015596237 -16.647546 0 281900 -16.647546 -16.647546 0.020259697 0.011044069 0.02572989 0.024005133 -16.647546 0 282000 -16.647546 -16.647546 -0.0010004864 -0.001428759 -0.00042467497 -0.0011480253 -16.647546 0 282100 -16.647546 -16.647546 -4.6887108e-08 -8.5715297e-08 -4.9620285e-09 -4.9983999e-08 -16.647546 0 282197 -16.647546 -16.647546 7.112887e-10 8.4064333e-10 1.0929626e-09 2.0026016e-10 -16.647546 0 Loop time of 0.91459 on 1 procs for 594 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 = -16.6475403228 -16.647546339 -16.647546339 Force two-norm initial, final = 0.0130946 1.02007e-12 Force max component initial, final = 0.0121885 6.45011e-13 Final line search alpha, max atom move = 1 6.45011e-13 Iterations, force evaluations = 594 1187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77587 | 0.77587 | 0.77587 | 0.0 | 84.83 Neigh | 0.001946 | 0.001946 | 0.001946 | 0.0 | 0.21 Comm | 0.034912 | 0.034912 | 0.034912 | 0.0 | 3.82 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.08 Other | | 0.101 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 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 : 282197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282197 -16.648156 -16.648156 -6.5431634 1.6387622 -2.8662861 -18.401966 -16.648156 0 282200 -16.648157 -16.648157 7.0406754 -8.9438976 6.397644 23.66828 -16.648157 0 282300 -16.64816 -16.64816 0.074005558 0.124848 0.25159328 -0.15442461 -16.64816 0 282400 -16.64816 -16.64816 -0.0018240384 0.038212624 0.0044239057 -0.048108645 -16.64816 0 282500 -16.64816 -16.64816 0.00090170182 0.016721262 0.0010549893 -0.015071146 -16.64816 0 282600 -16.64816 -16.64816 0.0010179707 0.00067953604 -0.00065274547 0.0030271214 -16.64816 0 282700 -16.64816 -16.64816 -0.001014205 -0.00067621735 -0.00083411464 -0.0015322831 -16.64816 0 282800 -16.64816 -16.64816 8.6207419e-05 7.6603695e-05 0.00010579084 7.6227722e-05 -16.64816 0 282855 -16.64816 -16.64816 -1.1601637e-05 -1.3509874e-05 -1.6224718e-05 -5.0703201e-06 -16.64816 0 Loop time of 1.02626 on 1 procs for 658 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 = -16.6481560877 -16.6481603137 -16.6481603137 Force two-norm initial, final = 0.0115318 1.48225e-08 Force max component initial, final = 0.01086 9.57474e-09 Final line search alpha, max atom move = 1 9.57474e-09 Iterations, force evaluations = 658 1315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86968 | 0.86968 | 0.86968 | 0.0 | 84.74 Neigh | 0.0024891 | 0.0024891 | 0.0024891 | 0.0 | 0.24 Comm | 0.038847 | 0.038847 | 0.038847 | 0.0 | 3.79 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.02 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.08 Other | | 0.1142 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 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 : 282855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282855 -16.650078 -16.650078 -17.604905 7.7350554 -6.2949603 -54.254809 -16.650078 0 282900 -16.650118 -16.650118 -0.90688469 -0.41798783 -0.55102484 -1.7516414 -16.650118 0 283000 -16.650119 -16.650119 0.030698779 0.15318315 0.019813789 -0.080900601 -16.650119 0 283100 -16.650119 -16.650119 -0.00055611524 0.010173836 -0.00047998352 -0.011362198 -16.650119 0 283200 -16.650119 -16.650119 -9.9993762e-06 0.0003413462 -2.2878465e-05 -0.00034846587 -16.650119 0 283300 -16.650119 -16.650119 -2.3807009e-05 -8.0843708e-05 -3.8205884e-05 4.7628566e-05 -16.650119 0 283400 -16.650119 -16.650119 -4.4764989e-06 -3.2025413e-06 -9.0630917e-06 -1.1638635e-06 -16.650119 0 283500 -16.650119 -16.650119 -3.2222998e-07 -2.792546e-07 -4.8785212e-07 -1.9958323e-07 -16.650119 0 283600 -16.650119 -16.650119 5.6610293e-08 9.3871799e-08 1.075673e-07 -3.1608216e-08 -16.650119 0 283629 -16.650119 -16.650119 -7.8626309e-08 -5.3285883e-08 -4.4873401e-08 -1.3771964e-07 -16.650119 0 Loop time of 1.1795 on 1 procs for 774 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6500779336 -16.6501187804 -16.6501187804 Force two-norm initial, final = 0.0342326 1.09063e-10 Force max component initial, final = 0.0320174 8.1273e-11 Final line search alpha, max atom move = 1 8.1273e-11 Iterations, force evaluations = 774 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99784 | 0.99784 | 0.99784 | 0.0 | 84.60 Neigh | 0.0078812 | 0.0078812 | 0.0078812 | 0.0 | 0.67 Comm | 0.044727 | 0.044727 | 0.044727 | 0.0 | 3.79 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.03 Modify | 0.00094151 | 0.00094151 | 0.00094151 | 0.0 | 0.08 Other | | 0.1278 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 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 : 283629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283629 -16.653309 -16.653309 -28.27991 11.849321 -10.043274 -86.645777 -16.653309 0 283700 -16.653419 -16.653419 -1.8842179 -3.2968837 -1.0475722 -1.3081977 -16.653419 0 283800 -16.653421 -16.653421 -0.3222046 0.59332537 -0.33846897 -1.2214702 -16.653421 0 283900 -16.653421 -16.653421 -0.10847836 0.2242903 0.079698968 -0.62942435 -16.653421 0 284000 -16.653421 -16.653421 0.00028787855 -0.054883669 0.054793942 0.00095336288 -16.653421 0 284100 -16.653421 -16.653421 1.4561983e-05 -0.00033752578 0.00034005626 4.1155465e-05 -16.653421 0 284200 -16.653421 -16.653421 -9.9896497e-05 -0.00014425648 -9.5599216e-05 -5.9833791e-05 -16.653421 0 284300 -16.653421 -16.653421 2.4310981e-07 -2.8583413e-07 -3.2748356e-05 3.376352e-05 -16.653421 0 284400 -16.653421 -16.653421 -6.2167848e-07 -1.0621779e-06 -9.2338737e-07 1.2052985e-07 -16.653421 0 284500 -16.653421 -16.653421 4.1715848e-09 -5.9183228e-09 -9.5328737e-09 2.7965951e-08 -16.653421 0 284589 -16.653421 -16.653421 1.4229889e-08 8.9739285e-10 6.0853255e-09 3.5706948e-08 -16.653421 0 Loop time of 1.49437 on 1 procs for 960 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6533086269 -16.6534212042 -16.6534212042 Force two-norm initial, final = 0.0548418 2.14381e-11 Force max component initial, final = 0.0511271 2.10697e-11 Final line search alpha, max atom move = 1 2.10697e-11 Iterations, force evaluations = 960 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2657 | 1.2657 | 1.2657 | 0.0 | 84.70 Neigh | 0.0059562 | 0.0059562 | 0.0059562 | 0.0 | 0.40 Comm | 0.056817 | 0.056817 | 0.056817 | 0.0 | 3.80 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.02 Modify | 0.0011334 | 0.0011334 | 0.0011334 | 0.0 | 0.08 Other | | 0.1645 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 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 : 284589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284589 -16.657835 -16.657835 -39.783535 14.538311 -14.345118 -119.5438 -16.657835 0 284600 -16.658011 -16.658011 -9.3150966 -27.534258 -10.161044 9.7500119 -16.658011 0 284700 -16.658053 -16.658053 0.26956583 -0.47834386 0.012422954 1.2746184 -16.658053 0 284800 -16.658053 -16.658053 0.22281289 0.53727615 -0.041218847 0.17238137 -16.658053 0 284900 -16.658053 -16.658053 0.0066987026 0.019620748 0.015550191 -0.015074831 -16.658053 0 285000 -16.658053 -16.658053 -0.00028203042 0.00033868759 0.00018693795 -0.0013717168 -16.658053 0 285100 -16.658053 -16.658053 7.0734321e-06 -3.2876871e-05 -2.7509103e-05 8.160627e-05 -16.658053 0 285200 -16.658053 -16.658053 -2.3006466e-06 4.2215672e-06 2.6428529e-06 -1.376636e-05 -16.658053 0 285300 -16.658053 -16.658053 -1.0189189e-07 1.7158485e-07 -3.0078654e-07 -1.7647397e-07 -16.658053 0 285365 -16.658053 -16.658053 -1.8013232e-08 4.4021655e-08 -1.5042946e-08 -8.3018404e-08 -16.658053 0 Loop time of 1.19527 on 1 procs for 776 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6578347498 -16.6580531658 -16.6580531658 Force two-norm initial, final = 0.0755793 6.75433e-11 Force max component initial, final = 0.0705274 4.89789e-11 Final line search alpha, max atom move = 1 4.89789e-11 Iterations, force evaluations = 776 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0094 | 1.0094 | 1.0094 | 0.0 | 84.45 Neigh | 0.0095563 | 0.0095563 | 0.0095563 | 0.0 | 0.80 Comm | 0.045387 | 0.045387 | 0.045387 | 0.0 | 3.80 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.02 Modify | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.08 Other | | 0.1298 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285365 -16.663634 -16.663634 -48.920904 18.676895 -17.29807 -148.14154 -16.663634 0 285400 -16.663957 -16.663957 -11.558769 1.0838327 -13.187723 -22.572417 -16.663957 0 285500 -16.663981 -16.663981 0.0024591795 -0.29463026 -0.09398772 0.39599552 -16.663981 0 285600 -16.663981 -16.663981 -0.056472328 0.056204123 0.016128221 -0.24174933 -16.663981 0 285700 -16.663981 -16.663981 -0.0011930819 -0.00079468672 0.0042019101 -0.006986469 -16.663981 0 285800 -16.663981 -16.663981 -0.00023037928 -0.00042405615 4.8052088e-05 -0.00031513376 -16.663981 0 285868 -16.663981 -16.663981 -4.7016481e-07 -1.7584033e-07 -8.4372652e-07 -3.9092757e-07 -16.663981 0 Loop time of 0.755666 on 1 procs for 503 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6636344247 -16.6639809752 -16.6639809752 Force two-norm initial, final = 0.0937906 8.88046e-10 Force max component initial, final = 0.0873787 4.97529e-10 Final line search alpha, max atom move = 1 4.97529e-10 Iterations, force evaluations = 503 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63678 | 0.63678 | 0.63678 | 0.0 | 84.27 Neigh | 0.0081859 | 0.0081859 | 0.0081859 | 0.0 | 1.08 Comm | 0.028456 | 0.028456 | 0.028456 | 0.0 | 3.77 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.07 Other | | 0.08155 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285868 -16.670604 -16.670604 -56.937046 22.976108 -20.268257 -173.51899 -16.670604 0 285900 -16.671053 -16.671053 -1.2181521 0.89840719 -25.257125 20.704262 -16.671053 0 286000 -16.671089 -16.671089 0.17019042 0.19222038 0.21892616 0.099424723 -16.671089 0 286100 -16.67109 -16.67109 -0.0315691 -0.033336561 -0.037524833 -0.023845905 -16.67109 0 286200 -16.67109 -16.67109 0.0019783291 0.0031538801 0.0012496372 0.00153147 -16.67109 0 286238 -16.67109 -16.67109 2.0947717e-05 8.2227741e-05 -0.0001291437 0.00010975911 -16.67109 0 Loop time of 0.582875 on 1 procs for 370 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6706044461 -16.6710895725 -16.6710895725 Force two-norm initial, final = 0.10998 1.79403e-07 Force max component initial, final = 0.102317 7.61287e-08 Final line search alpha, max atom move = 0.5 3.80644e-08 Iterations, force evaluations = 370 739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4797 | 0.4797 | 0.4797 | 0.0 | 82.30 Neigh | 0.018255 | 0.018255 | 0.018255 | 0.0 | 3.13 Comm | 0.022787 | 0.022787 | 0.022787 | 0.0 | 3.91 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.08 Other | | 0.06154 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 15 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 : 286238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286238 -16.678515 -16.678515 -64.920384 24.378554 -25.332382 -193.80732 -16.678515 0 286300 -16.679115 -16.679115 -17.724005 -19.95944 -11.817233 -21.395343 -16.679115 0 286400 -16.679125 -16.679125 1.3737614 1.8265952 -0.09579056 2.3904796 -16.679125 0 286500 -16.679126 -16.679126 -0.46788657 -0.91719516 -0.15916486 -0.32729969 -16.679126 0 286600 -16.679126 -16.679126 0.32403696 1.227848 -0.28495421 0.029217083 -16.679126 0 286700 -16.679126 -16.679126 -0.00064634906 -0.0021096821 -0.0025604624 0.0027310973 -16.679126 0 286800 -16.679126 -16.679126 -0.00010811187 -0.00011804509 -0.0001234597 -8.2830806e-05 -16.679126 0 286900 -16.679126 -16.679126 -8.545562e-07 -1.3027177e-06 -1.9429913e-07 -1.0666518e-06 -16.679126 0 286944 -16.679126 -16.679126 1.0572176e-09 -5.6353492e-09 -5.4226901e-09 1.4229692e-08 -16.679126 0 Loop time of 1.11109 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 = -16.6785154094 -16.6791263059 -16.6791263059 Force two-norm initial, final = 0.12289 7.15299e-11 Force max component initial, final = 0.114242 1.33892e-11 Final line search alpha, max atom move = 0.5 6.69459e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91861 | 0.91861 | 0.91861 | 0.0 | 82.68 Neigh | 0.031177 | 0.031177 | 0.031177 | 0.0 | 2.81 Comm | 0.042871 | 0.042871 | 0.042871 | 0.0 | 3.86 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.07 Other | | 0.1174 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 Neighbor list builds = 29 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 : 286944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286944 -16.686941 -16.686941 -67.715006 25.620045 -28.48491 -200.28015 -16.686941 0 287000 -16.687595 -16.687595 -16.718933 2.1010499 -18.623567 -33.634283 -16.687595 0 287100 -16.687605 -16.687605 0.17874753 -0.062700809 0.55412055 0.04482286 -16.687605 0 287200 -16.687605 -16.687605 -0.010281544 -0.019052782 0.0039248588 -0.015716708 -16.687605 0 287299 -16.687605 -16.687605 1.8076435e-06 8.427125e-05 4.1457195e-06 -8.2994039e-05 -16.687605 0 Loop time of 0.561226 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6869412041 -16.6876051162 -16.6876051162 Force two-norm initial, final = 0.127302 5.71381e-07 Force max component initial, final = 0.118014 1.49314e-07 Final line search alpha, max atom move = 0.5 7.46572e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4617 | 0.4617 | 0.4617 | 0.0 | 82.27 Neigh | 0.019254 | 0.019254 | 0.019254 | 0.0 | 3.43 Comm | 0.021183 | 0.021183 | 0.021183 | 0.0 | 3.77 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.07 Other | | 0.05864 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62986 ave 62986 max 62986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62986 Ave neighs/atom = 542.983 Neighbor list builds = 15 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 : 287299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287299 -16.695073 -16.695073 -63.291115 26.844086 -29.276405 -187.44102 -16.695073 0 287300 -16.695102 -16.695102 34.537781 54.753481 34.894446 13.965417 -16.695102 0 287400 -16.695665 -16.695665 -2.8958264 -4.3347637 -2.1503995 -2.2023161 -16.695665 0 287500 -16.695666 -16.695666 -0.32623322 -0.14530895 -0.57892952 -0.25446121 -16.695666 0 287600 -16.695666 -16.695666 -0.039234739 -0.054532922 -0.05437185 -0.0087994441 -16.695666 0 287700 -16.695666 -16.695666 0.0059531493 0.018162214 0.017702106 -0.018004872 -16.695666 0 287800 -16.695666 -16.695666 4.2484762e-05 2.0372748e-05 -9.9266046e-06 0.00011700814 -16.695666 0 287900 -16.695666 -16.695666 -1.827117e-05 -1.6725224e-05 -2.028536e-05 -1.7802928e-05 -16.695666 0 287926 -16.695666 -16.695666 -8.8483217e-07 -7.6164342e-07 -6.1401556e-07 -1.2788375e-06 -16.695666 0 Loop time of 0.97727 on 1 procs for 627 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6950728238 -16.6956656608 -16.6956656608 Force two-norm initial, final = 0.119725 1.20099e-09 Force max component initial, final = 0.110406 7.53312e-10 Final line search alpha, max atom move = 1 7.53312e-10 Iterations, force evaluations = 627 1253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81308 | 0.81308 | 0.81308 | 0.0 | 83.20 Neigh | 0.022377 | 0.022377 | 0.022377 | 0.0 | 2.29 Comm | 0.037445 | 0.037445 | 0.037445 | 0.0 | 3.83 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.08 Other | | 0.1034 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63090 ave 63090 max 63090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63090 Ave neighs/atom = 543.879 Neighbor list builds = 21 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 : 287926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287926 -16.701688 -16.701688 -52.004312 24.827225 -29.12041 -151.71975 -16.701688 0 288000 -16.702064 -16.702064 -1.9696173 -1.6307111 -3.4841489 -0.79399191 -16.702064 0 288100 -16.702067 -16.702067 -0.82542927 -0.45452607 -0.7802488 -1.2415129 -16.702067 0 288200 -16.702067 -16.702067 -0.29554571 -0.16858561 -0.33823984 -0.37981169 -16.702067 0 288300 -16.702068 -16.702068 0.0037987376 -0.0010138756 0.019878067 -0.0074679782 -16.702068 0 288400 -16.702068 -16.702068 -0.01316526 0.0127527 -0.013945454 -0.038303024 -16.702068 0 288432 -16.702068 -16.702068 -0.0020973225 0.0031856427 -0.0018691984 -0.0076084117 -16.702068 0 Loop time of 0.796516 on 1 procs for 506 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7016876693 -16.7020676699 -16.7020676699 Force two-norm initial, final = 0.0975915 5.24249e-06 Force max component initial, final = 0.0893352 4.48025e-06 Final line search alpha, max atom move = 1 4.48025e-06 Iterations, force evaluations = 506 1011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66615 | 0.66615 | 0.66615 | 0.0 | 83.63 Neigh | 0.012667 | 0.012667 | 0.012667 | 0.0 | 1.59 Comm | 0.030744 | 0.030744 | 0.030744 | 0.0 | 3.86 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.08 Other | | 0.08616 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63106 ave 63106 max 63106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63106 Ave neighs/atom = 544.017 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 : 288432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288432 -16.705251 -16.705251 -26.675434 23.099463 -24.448936 -78.67683 -16.705251 0 288500 -16.705354 -16.705354 0.144224 1.0364548 0.047122659 -0.6509055 -16.705354 0 288600 -16.705355 -16.705355 0.22645028 0.33342521 -0.0021872643 0.34811291 -16.705355 0 288700 -16.705355 -16.705355 -0.0041134509 0.023517793 0.014759482 -0.050617627 -16.705355 0 288800 -16.705355 -16.705355 0.000609833 0.00063702799 0.0002566448 0.00093582622 -16.705355 0 288835 -16.705355 -16.705355 9.6896809e-06 0.00031392606 0.00032796066 -0.00061281768 -16.705355 0 Loop time of 0.618239 on 1 procs for 403 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 = -16.7052509329 -16.705354762 -16.705354762 Force two-norm initial, final = 0.053191 8.45896e-07 Force max component initial, final = 0.0463137 3.60754e-07 Final line search alpha, max atom move = 0.5 1.80377e-07 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5215 | 0.5215 | 0.5215 | 0.0 | 84.35 Neigh | 0.0063987 | 0.0063987 | 0.0063987 | 0.0 | 1.03 Comm | 0.023259 | 0.023259 | 0.023259 | 0.0 | 3.76 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.07 Other | | 0.06654 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288835 -16.704453 -16.704453 8.5987357 19.507004 -15.162259 21.451462 -16.704453 0 288900 -16.704461 -16.704461 0.11223128 0.14865238 0.10592892 0.082112556 -16.704461 0 289000 -16.704461 -16.704461 0.002044548 0.00047814694 0.0040007299 0.0016547673 -16.704461 0 289065 -16.704461 -16.704461 2.2949258e-05 4.0791574e-05 9.8347314e-06 1.8221469e-05 -16.704461 0 Loop time of 0.36213 on 1 procs for 230 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 = -16.7044534925 -16.7044607595 -16.7044607595 Force two-norm initial, final = 0.0197709 6.47024e-08 Force max component initial, final = 0.0126259 2.40088e-08 Final line search alpha, max atom move = 0.5 1.20044e-08 Iterations, force evaluations = 230 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30548 | 0.30548 | 0.30548 | 0.0 | 84.36 Neigh | 0.0029058 | 0.0029058 | 0.0029058 | 0.0 | 0.80 Comm | 0.013804 | 0.013804 | 0.013804 | 0.0 | 3.81 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.08 Other | | 0.03958 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 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 : 289065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289065 -16.699086 -16.699086 45.031335 11.419817 -5.3399203 129.01411 -16.699086 0 289100 -16.699322 -16.699322 -0.2506329 -2.2331684 2.1736266 -0.6923569 -16.699322 0 289200 -16.699335 -16.699335 0.14102432 0.11843867 0.092670489 0.2119638 -16.699335 0 289300 -16.699335 -16.699335 0.076120424 0.066607104 0.028716352 0.13303782 -16.699335 0 289400 -16.699335 -16.699335 0.013865366 0.0047508465 0.0046559181 0.032189333 -16.699335 0 289500 -16.699335 -16.699335 1.2952702e-05 -9.2982256e-05 5.7155267e-06 0.00012612484 -16.699335 0 289514 -16.699335 -16.699335 1.3390563e-05 0.00021468292 3.4178546e-05 -0.00020868977 -16.699335 0 Loop time of 0.696366 on 1 procs for 449 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6990864689 -16.6993350308 -16.6993350308 Force two-norm initial, final = 0.0812991 1.78383e-07 Force max component initial, final = 0.0759381 1.26395e-07 Final line search alpha, max atom move = 1 1.26395e-07 Iterations, force evaluations = 449 897 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57934 | 0.57934 | 0.57934 | 0.0 | 83.19 Neigh | 0.016192 | 0.016192 | 0.016192 | 0.0 | 2.33 Comm | 0.026279 | 0.026279 | 0.026279 | 0.0 | 3.77 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.07 Other | | 0.07393 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 289514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289514 -16.690322 -16.690322 75.514443 2.8220354 4.3088148 219.41248 -16.690322 0 289600 -16.690999 -16.690999 3.541457 -0.14488733 6.1829436 4.5863148 -16.690999 0 289700 -16.691007 -16.691007 -0.12065257 1.4081809 -0.17160436 -1.5985343 -16.691007 0 289800 -16.69101 -16.69101 0.4059854 0.22051552 1.2334945 -0.23605377 -16.69101 0 289900 -16.69101 -16.69101 -0.029621647 -0.047493086 0.00035636935 -0.041728224 -16.69101 0 290000 -16.69101 -16.69101 -0.00055892601 0.0018775596 -0.00080769133 -0.0027466463 -16.69101 0 290100 -16.69101 -16.69101 -8.6873037e-07 4.3851629e-07 -1.5098671e-06 -1.5348403e-06 -16.69101 0 290157 -16.69101 -16.69101 7.7940642e-08 -1.4601737e-07 -1.2708102e-08 3.9254739e-07 -16.69101 0 Loop time of 1.04387 on 1 procs for 643 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.690321535 -16.6910101728 -16.6910101728 Force two-norm initial, final = 0.137692 5.71416e-10 Force max component initial, final = 0.129174 2.31086e-10 Final line search alpha, max atom move = 1 2.31086e-10 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86766 | 0.86766 | 0.86766 | 0.0 | 83.12 Neigh | 0.021235 | 0.021235 | 0.021235 | 0.0 | 2.03 Comm | 0.040137 | 0.040137 | 0.040137 | 0.0 | 3.84 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.02 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.08 Other | | 0.1138 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290157 -16.679948 -16.679948 92.197685 -8.2158988 10.18366 274.62529 -16.679948 0 290200 -16.680925 -16.680925 -31.049275 -27.850274 -28.509511 -36.78804 -16.680925 0 290300 -16.680977 -16.680977 -0.29932624 -0.8309854 -0.30307638 0.23608305 -16.680977 0 290400 -16.680977 -16.680977 0.1526721 0.24678881 0.13775598 0.073471514 -16.680977 0 290500 -16.680977 -16.680977 -0.05762865 -0.044494936 -0.016999518 -0.1113915 -16.680977 0 290600 -16.680977 -16.680977 -0.0012795333 -0.0014735153 -0.001141116 -0.0012239686 -16.680977 0 290638 -16.680977 -16.680977 -0.00050604147 0.0018188418 -0.00024511583 -0.0030918504 -16.680977 0 Loop time of 0.761233 on 1 procs for 481 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6799475559 -16.680977395 -16.680977395 Force two-norm initial, final = 0.172341 2.12641e-06 Force max component initial, final = 0.161737 1.82076e-06 Final line search alpha, max atom move = 1 1.82076e-06 Iterations, force evaluations = 481 961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62901 | 0.62901 | 0.62901 | 0.0 | 82.63 Neigh | 0.020979 | 0.020979 | 0.020979 | 0.0 | 2.76 Comm | 0.029848 | 0.029848 | 0.029848 | 0.0 | 3.92 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.08 Other | | 0.08067 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 Neighbor list builds = 17 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 : 290638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290638 -16.669375 -16.669375 99.554957 -11.932019 13.494517 297.10237 -16.669375 0 290700 -16.670508 -16.670508 2.1971091 3.9447743 3.9075231 -1.26097 -16.670508 0 290800 -16.670534 -16.670534 0.086973518 0.18993998 -0.19525638 0.26623695 -16.670534 0 290900 -16.670535 -16.670535 0.032243068 0.087254503 -0.069984893 0.079459594 -16.670535 0 291000 -16.670535 -16.670535 -0.13402196 -0.48144304 0.1590501 -0.079672936 -16.670535 0 291100 -16.670535 -16.670535 0.0014206763 0.0019729686 0.0011219622 0.0011670981 -16.670535 0 291200 -16.670535 -16.670535 2.92763e-07 -1.8569065e-07 1.8978466e-07 8.7419497e-07 -16.670535 0 291231 -16.670535 -16.670535 -4.4491985e-07 -8.7003556e-07 -8.3895423e-08 -3.8082857e-07 -16.670535 0 Loop time of 0.943594 on 1 procs for 593 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6693752337 -16.6705345653 -16.6705345653 Force two-norm initial, final = 0.186221 5.63178e-10 Force max component initial, final = 0.17505 5.12927e-10 Final line search alpha, max atom move = 1 5.12927e-10 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77784 | 0.77784 | 0.77784 | 0.0 | 82.43 Neigh | 0.029913 | 0.029913 | 0.029913 | 0.0 | 3.17 Comm | 0.035613 | 0.035613 | 0.035613 | 0.0 | 3.77 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.07 Other | | 0.09941 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 Neighbor list builds = 27 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 : 291231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291231 -16.659471 -16.659471 95.107579 -17.554908 13.989877 288.88777 -16.659471 0 291300 -16.660541 -16.660541 -0.01033664 -2.535154 4.681669 -2.177525 -16.660541 0 291400 -16.660556 -16.660556 0.48832995 -0.24397468 0.78598727 0.92297726 -16.660556 0 291500 -16.660556 -16.660556 -0.0023615658 0.013069667 -0.0088870397 -0.011267324 -16.660556 0 291558 -16.660556 -16.660556 -4.3389975e-05 0.00026728031 -7.787716e-05 -0.00031957307 -16.660556 0 Loop time of 0.520169 on 1 procs for 327 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6594711653 -16.6605560577 -16.6605560577 Force two-norm initial, final = 0.181144 6.11973e-07 Force max component initial, final = 0.170292 1.88373e-07 Final line search alpha, max atom move = 1 1.88373e-07 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42885 | 0.42885 | 0.42885 | 0.0 | 82.45 Neigh | 0.016473 | 0.016473 | 0.016473 | 0.0 | 3.17 Comm | 0.019418 | 0.019418 | 0.019418 | 0.0 | 3.73 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.07 Other | | 0.055 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63026 ave 63026 max 63026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63026 Ave neighs/atom = 543.328 Neighbor list builds = 15 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 : 291558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291558 -16.650657 -16.650657 87.086818 -19.252754 12.801251 267.71196 -16.650657 0 291600 -16.651539 -16.651539 -12.034195 -31.98638 -16.641104 12.524899 -16.651539 0 291700 -16.651568 -16.651568 -0.1152757 -0.074679993 0.51413016 -0.78527728 -16.651568 0 291800 -16.651568 -16.651568 -0.051700768 -0.14688528 -0.020639831 0.012422806 -16.651568 0 291900 -16.651568 -16.651568 -0.0075179907 0.017210578 -0.025655452 -0.014109097 -16.651568 0 292000 -16.651568 -16.651568 0.0074856208 0.011205994 0.0039074077 0.0073434605 -16.651568 0 292100 -16.651568 -16.651568 -4.4075771e-06 -8.3956231e-06 3.7479397e-06 -8.575048e-06 -16.651568 0 292200 -16.651568 -16.651568 3.216608e-08 -1.4938011e-07 1.4413996e-08 2.3146435e-07 -16.651568 0 292300 -16.651568 -16.651568 -3.1676944e-09 5.1545306e-10 -2.6988673e-09 -7.319669e-09 -16.651568 0 292319 -16.651568 -16.651568 1.619077e-09 1.5041762e-09 4.0177258e-09 -6.6467102e-10 -16.651568 0 Loop time of 1.17282 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 = -16.6506565584 -16.6515684506 -16.6515684506 Force two-norm initial, final = 0.167628 3.16545e-12 Force max component initial, final = 0.157885 2.37044e-12 Final line search alpha, max atom move = 1 2.37044e-12 Iterations, force evaluations = 761 1521 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98398 | 0.98398 | 0.98398 | 0.0 | 83.90 Neigh | 0.018279 | 0.018279 | 0.018279 | 0.0 | 1.56 Comm | 0.044055 | 0.044055 | 0.044055 | 0.0 | 3.76 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.07 Other | | 0.1255 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62978 ave 62978 max 62978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62978 Ave neighs/atom = 542.914 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 : 292319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292319 -16.643115 -16.643115 74.717915 -19.09651 12.431802 230.81845 -16.643115 0 292400 -16.643809 -16.643809 0.10179608 -0.25919245 0.9466357 -0.38205502 -16.643809 0 292500 -16.643811 -16.643811 0.033586161 0.97322808 -0.5512666 -0.321203 -16.643811 0 292600 -16.643811 -16.643811 -0.00061041387 -0.0097420355 0.0050956921 0.0028151018 -16.643811 0 292674 -16.643811 -16.643811 3.1407425e-07 6.6196373e-06 6.3788458e-07 -6.3152991e-06 -16.643811 0 Loop time of 0.553806 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6431146837 -16.6438110214 -16.6438110214 Force two-norm initial, final = 0.14475 1.87776e-07 Force max component initial, final = 0.136189 4.24028e-08 Final line search alpha, max atom move = 0.5 2.12014e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45413 | 0.45413 | 0.45413 | 0.0 | 82.00 Neigh | 0.020565 | 0.020565 | 0.020565 | 0.0 | 3.71 Comm | 0.021093 | 0.021093 | 0.021093 | 0.0 | 3.81 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.07 Other | | 0.05755 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 19 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292674 -16.636885 -16.636885 62.188678 -17.831026 10.905359 193.4917 -16.636885 0 292700 -16.63733 -16.63733 -1.6017927 -29.517239 27.717368 -3.0055077 -16.63733 0 292800 -16.637373 -16.637373 0.28587504 -0.069671672 0.52601225 0.40128455 -16.637373 0 292900 -16.637373 -16.637373 -0.017473043 0.021326572 0.10166513 -0.17541083 -16.637373 0 293000 -16.637373 -16.637373 0.0066004265 -0.0043857521 0.0042994679 0.019887564 -16.637373 0 293100 -16.637373 -16.637373 1.4141642e-05 2.0335172e-05 0.00010377889 -8.1689136e-05 -16.637373 0 293147 -16.637373 -16.637373 -0.00024781072 0.00012373144 -0.00038675977 -0.00048040382 -16.637373 0 Loop time of 0.745415 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 = -16.6368845153 -16.6373733841 -16.6373733841 Force two-norm initial, final = 0.121336 3.72979e-07 Force max component initial, final = 0.114212 2.83564e-07 Final line search alpha, max atom move = 1 2.83564e-07 Iterations, force evaluations = 473 945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62132 | 0.62132 | 0.62132 | 0.0 | 83.35 Neigh | 0.015124 | 0.015124 | 0.015124 | 0.0 | 2.03 Comm | 0.028318 | 0.028318 | 0.028318 | 0.0 | 3.80 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.08 Other | | 0.07991 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 293147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293147 -16.631941 -16.631941 49.29089 -14.290336 7.9328287 154.23018 -16.631941 0 293200 -16.632251 -16.632251 10.946536 11.822101 23.501151 -2.4836425 -16.632251 0 293300 -16.632255 -16.632255 0.055094294 0.020547633 0.013679186 0.13105606 -16.632255 0 293400 -16.632255 -16.632255 -0.0039677836 -0.0027517558 -0.0045391261 -0.0046124691 -16.632255 0 293405 -16.632255 -16.632255 0.010432319 0.010980571 0.0090084971 0.011307887 -16.632255 0 Loop time of 0.413769 on 1 procs for 258 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 = -16.6319413115 -16.6322549303 -16.6322549303 Force two-norm initial, final = 0.096638 1.08459e-05 Force max component initial, final = 0.0910682 6.67695e-06 Final line search alpha, max atom move = 1 6.67695e-06 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3421 | 0.3421 | 0.3421 | 0.0 | 82.68 Neigh | 0.010845 | 0.010845 | 0.010845 | 0.0 | 2.62 Comm | 0.016034 | 0.016034 | 0.016034 | 0.0 | 3.88 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.08 Other | | 0.04437 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 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 : 293405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293405 -16.628264 -16.628264 35.680512 -12.839757 5.4163719 114.46492 -16.628264 0 293500 -16.628439 -16.628439 -0.73722888 -0.28617392 -1.0826928 -0.84281994 -16.628439 0 293600 -16.628439 -16.628439 0.088275201 -0.039500041 0.15176773 0.15255791 -16.628439 0 293700 -16.628439 -16.628439 -0.021965436 -0.042445222 0.006089651 -0.029540736 -16.628439 0 293800 -16.628439 -16.628439 0.0059482224 0.0055963847 0.0051605284 0.0070877539 -16.628439 0 293808 -16.628439 -16.628439 -0.0074957261 -0.0090577857 -0.0073140579 -0.0061153348 -16.628439 0 Loop time of 0.618476 on 1 procs for 403 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6282637756 -16.6284391646 -16.6284391646 Force two-norm initial, final = 0.0718191 7.80242e-06 Force max component initial, final = 0.0676071 5.35111e-06 Final line search alpha, max atom move = 1 5.35111e-06 Iterations, force evaluations = 403 805 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52262 | 0.52262 | 0.52262 | 0.0 | 84.50 Neigh | 0.0052211 | 0.0052211 | 0.0052211 | 0.0 | 0.84 Comm | 0.023474 | 0.023474 | 0.023474 | 0.0 | 3.80 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.07 Other | | 0.0666 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 293808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293808 -16.62582 -16.62582 23.792142 -8.5474867 3.8360937 76.087819 -16.62582 0 293900 -16.625898 -16.625898 -0.37769478 -1.6779659 -0.52858523 1.0734668 -16.625898 0 294000 -16.625899 -16.625899 -0.029107405 -0.014823276 -0.083214041 0.010715102 -16.625899 0 294100 -16.625899 -16.625899 -5.9793481e-05 0.00049331881 0.0013357089 -0.0020084081 -16.625899 0 294200 -16.625899 -16.625899 -0.00026984765 -0.00034088293 -0.00014779078 -0.00032086926 -16.625899 0 294287 -16.625899 -16.625899 0.00018427418 0.00020903248 0.00021400146 0.00012978859 -16.625899 0 Loop time of 0.741739 on 1 procs for 479 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6258202258 -16.6258986993 -16.6258986993 Force two-norm initial, final = 0.0477235 1.9632e-07 Force max component initial, final = 0.0449497 1.2644e-07 Final line search alpha, max atom move = 1 1.2644e-07 Iterations, force evaluations = 479 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62576 | 0.62576 | 0.62576 | 0.0 | 84.36 Neigh | 0.0064614 | 0.0064614 | 0.0064614 | 0.0 | 0.87 Comm | 0.028284 | 0.028284 | 0.028284 | 0.0 | 3.81 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.08 Other | | 0.08056 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 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 : 294287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294287 -16.624589 -16.624589 13.241317 -2.4423726 2.4321424 39.734181 -16.624589 0 294300 -16.624607 -16.624607 -1.5223603 -0.80692341 -1.840649 -1.9195086 -16.624607 0 294400 -16.62461 -16.62461 0.079711334 -0.14283483 0.35860743 0.023361399 -16.62461 0 294500 -16.62461 -16.62461 0.00010577428 -0.00062113279 0.00080429486 0.00013416076 -16.62461 0 294597 -16.62461 -16.62461 -1.0218004e-06 -1.1418559e-06 -5.9492346e-06 4.0256893e-06 -16.62461 0 Loop time of 0.490541 on 1 procs for 310 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 = -16.6245890209 -16.6246099388 -16.6246099388 Force two-norm initial, final = 0.0247646 1.00185e-08 Force max component initial, final = 0.0234767 3.51533e-09 Final line search alpha, max atom move = 1 3.51533e-09 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40927 | 0.40927 | 0.40927 | 0.0 | 83.43 Neigh | 0.0083117 | 0.0083117 | 0.0083117 | 0.0 | 1.69 Comm | 0.018992 | 0.018992 | 0.018992 | 0.0 | 3.87 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.08 Other | | 0.05348 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 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 : 294597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294597 -16.624557 -16.624557 -0.15651289 -1.0169901 -0.12381854 0.67127003 -16.624557 0 294600 -16.624557 -16.624557 0.27449666 1.2033625 -1.6032468 1.2233743 -16.624557 0 294700 -16.624557 -16.624557 -0.0031424473 -0.0041020018 -0.0028367915 -0.0024885486 -16.624557 0 294800 -16.624557 -16.624557 -2.0666217e-07 4.1744894e-07 1.6536596e-06 -2.691095e-06 -16.624557 0 294875 -16.624557 -16.624557 1.6277912e-08 1.4760358e-08 3.0086694e-08 3.9866844e-09 -16.624557 0 Loop time of 0.410097 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 = -16.6245570066 -16.6245570346 -16.6245570346 Force two-norm initial, final = 0.000791334 5.71683e-11 Force max component initial, final = 0.000600931 1.7778e-11 Final line search alpha, max atom move = 1 1.7778e-11 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34994 | 0.34994 | 0.34994 | 0.0 | 85.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01541 | 0.01541 | 0.01541 | 0.0 | 3.76 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.07 Other | | 0.04436 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294875 -16.625728 -16.625728 -9.8308351 5.1023238 -1.1887834 -33.406046 -16.625728 0 294900 -16.625743 -16.625743 0.060944929 -0.15174554 0.0041112292 0.3304691 -16.625743 0 295000 -16.625744 -16.625744 0.0095811873 0.010694502 0.0085000946 0.0095489652 -16.625744 0 295100 -16.625744 -16.625744 0.0012178242 0.00096704144 0.0020589265 0.00062750476 -16.625744 0 295145 -16.625744 -16.625744 -0.00025625935 -0.00083403041 5.5567371e-05 9.6849963e-06 -16.625744 0 Loop time of 0.431622 on 1 procs for 270 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 = -16.6257279174 -16.6257440838 -16.6257440838 Force two-norm initial, final = 0.0210578 8.68793e-07 Force max component initial, final = 0.0197394 4.92786e-07 Final line search alpha, max atom move = 1 4.92786e-07 Iterations, force evaluations = 270 539 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36144 | 0.36144 | 0.36144 | 0.0 | 83.74 Neigh | 0.004858 | 0.004858 | 0.004858 | 0.0 | 1.13 Comm | 0.016687 | 0.016687 | 0.016687 | 0.0 | 3.87 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.08 Other | | 0.04818 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295145 -16.628105 -16.628105 -21.517836 7.6263539 -3.4292033 -68.750658 -16.628105 0 295200 -16.62817 -16.62817 0.27181734 4.0987068 0.9852019 -4.2684566 -16.62817 0 295300 -16.628174 -16.628174 -1.8530194 -2.2121018 -2.0364697 -1.3104868 -16.628174 0 295400 -16.628174 -16.628174 0.20749631 0.22456852 0.48968109 -0.091760672 -16.628174 0 295500 -16.628174 -16.628174 -0.25203828 -0.230834 -0.27718223 -0.2480986 -16.628174 0 295600 -16.628174 -16.628174 -0.005118059 0.0094644023 -0.013062231 -0.011756348 -16.628174 0 295700 -16.628174 -16.628174 -0.00049300669 -0.0028322756 0.0036251022 -0.0022718466 -16.628174 0 295800 -16.628174 -16.628174 -0.00012804001 -0.0017355911 -0.0018928639 0.003244335 -16.628174 0 295838 -16.628174 -16.628174 -0.0017520625 -0.0040945996 0.0028227598 -0.0039843479 -16.628174 0 Loop time of 1.02336 on 1 procs for 693 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.628105349 -16.6281740607 -16.6281740607 Force two-norm initial, final = 0.0431007 4.29617e-06 Force max component initial, final = 0.0406216 2.41895e-06 Final line search alpha, max atom move = 1 2.41895e-06 Iterations, force evaluations = 693 1385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86439 | 0.86439 | 0.86439 | 0.0 | 84.47 Neigh | 0.0082133 | 0.0082133 | 0.0082133 | 0.0 | 0.80 Comm | 0.039841 | 0.039841 | 0.039841 | 0.0 | 3.89 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.08 Other | | 0.1099 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 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 : 295838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295838 -16.631715 -16.631715 -32.321778 10.478479 -4.85831 -102.5855 -16.631715 0 295900 -16.631865 -16.631865 -1.2954149 -5.9867309 5.1560416 -3.0555553 -16.631865 0 296000 -16.63187 -16.63187 0.17433954 -0.96093072 0.63156159 0.85238775 -16.63187 0 296100 -16.631871 -16.631871 0.083253358 0.28450492 0.21037575 -0.24512059 -16.631871 0 296200 -16.631871 -16.631871 -0.00065478327 0.029317614 0.02365225 -0.054934214 -16.631871 0 296300 -16.631871 -16.631871 0.0083397971 0.0051786451 0.015353411 0.0044873349 -16.631871 0 296311 -16.631871 -16.631871 -0.0028411795 0.0011731921 -0.011927167 0.0022304367 -16.631871 0 Loop time of 0.749164 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 = -16.6317145202 -16.6318706986 -16.6318706986 Force two-norm initial, final = 0.0642674 7.50098e-06 Force max component initial, final = 0.0606048 7.04494e-06 Final line search alpha, max atom move = 1 7.04494e-06 Iterations, force evaluations = 473 945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62689 | 0.62689 | 0.62689 | 0.0 | 83.68 Neigh | 0.010337 | 0.010337 | 0.010337 | 0.0 | 1.38 Comm | 0.028799 | 0.028799 | 0.028799 | 0.0 | 3.84 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.07 Other | | 0.08243 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296311 -16.636587 -16.636587 -43.381042 12.15338 -6.8726105 -135.4239 -16.636587 0 296400 -16.636864 -16.636864 0.4509453 0.13112571 0.52775965 0.69395053 -16.636864 0 296500 -16.636865 -16.636865 0.32221323 0.35249082 -0.019144921 0.63329378 -16.636865 0 296600 -16.636865 -16.636865 -0.11815725 -0.023687801 -0.20454993 -0.12623402 -16.636865 0 296700 -16.636865 -16.636865 0.05847515 0.027298678 0.083789011 0.064337761 -16.636865 0 296753 -16.636865 -16.636865 1.9258329e-05 4.6008867e-05 1.6287527e-05 -4.5214069e-06 -16.636865 0 Loop time of 0.71066 on 1 procs for 442 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 = -16.636586782 -16.6368647829 -16.6368647829 Force two-norm initial, final = 0.0847913 1.44988e-07 Force max component initial, final = 0.0799884 3.21666e-08 Final line search alpha, max atom move = 0.5 1.60833e-08 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5924 | 0.5924 | 0.5924 | 0.0 | 83.36 Neigh | 0.01124 | 0.01124 | 0.01124 | 0.0 | 1.58 Comm | 0.027824 | 0.027824 | 0.027824 | 0.0 | 3.92 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.08 Other | | 0.07847 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 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 : 296753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296753 -16.642747 -16.642747 -54.132176 14.431929 -9.1710808 -167.65738 -16.642747 0 296800 -16.643162 -16.643162 2.4706372 9.2330116 -12.533238 10.712138 -16.643162 0 296900 -16.643179 -16.643179 -0.13199878 0.13019567 0.5182589 -1.0444509 -16.643179 0 297000 -16.643179 -16.643179 -0.015029417 -0.00042211808 -0.02487602 -0.019790113 -16.643179 0 297006 -16.643179 -16.643179 0.0024589134 -0.0049929203 0.011225175 0.0011444851 -16.643179 0 Loop time of 0.410184 on 1 procs for 253 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 = -16.642747092 -16.6431792477 -16.6431792477 Force two-norm initial, final = 0.104951 8.81543e-06 Force max component initial, final = 0.0989999 6.62633e-06 Final line search alpha, max atom move = 1 6.62633e-06 Iterations, force evaluations = 253 505 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33123 | 0.33123 | 0.33123 | 0.0 | 80.75 Neigh | 0.019209 | 0.019209 | 0.019209 | 0.0 | 4.68 Comm | 0.016201 | 0.016201 | 0.016201 | 0.0 | 3.95 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.07 Other | | 0.04319 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62867 ave 62867 max 62867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62867 Ave neighs/atom = 541.957 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 : 297006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297006 -16.650203 -16.650203 -63.901329 14.888714 -10.653823 -195.93888 -16.650203 0 297100 -16.650811 -16.650811 -2.7641963 1.7422582 -6.8472993 -3.1875478 -16.650811 0 297200 -16.650813 -16.650813 -0.70513061 -0.18286759 -1.4082601 -0.52426419 -16.650813 0 297300 -16.650813 -16.650813 -0.017645957 0.35581253 -0.52628373 0.11753333 -16.650813 0 297399 -16.650813 -16.650813 -0.0012221941 0.001226124 -0.0037664952 -0.001126211 -16.650813 0 Loop time of 0.636575 on 1 procs for 393 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6502032772 -16.6508129141 -16.6508129141 Force two-norm initial, final = 0.122682 2.94041e-06 Force max component initial, final = 0.11566 2.22252e-06 Final line search alpha, max atom move = 1 2.22252e-06 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52364 | 0.52364 | 0.52364 | 0.0 | 82.26 Neigh | 0.019195 | 0.019195 | 0.019195 | 0.0 | 3.02 Comm | 0.024784 | 0.024784 | 0.024784 | 0.0 | 3.89 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.07 Other | | 0.06838 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62876 ave 62876 max 62876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62876 Ave neighs/atom = 542.034 Neighbor list builds = 17 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297399 -16.658894 -16.658894 -72.396502 15.380638 -11.69221 -220.87793 -16.658894 0 297400 -16.658932 -16.658932 38.028498 55.479947 45.555582 13.049963 -16.658932 0 297500 -16.659681 -16.659681 0.28377714 -10.691795 4.9713992 6.5717275 -16.659681 0 297600 -16.659683 -16.659683 0.97728842 0.95406641 0.53153631 1.4462625 -16.659683 0 297700 -16.659683 -16.659683 0.030418013 0.10142414 0.19610614 -0.20627625 -16.659683 0 297800 -16.659683 -16.659683 0.02194792 0.045059965 -0.0072000716 0.027983868 -16.659683 0 297900 -16.659683 -16.659683 -0.0023496517 -0.0016549237 -0.0019269953 -0.0034670362 -16.659683 0 298000 -16.659683 -16.659683 0.0001128176 3.7121783e-05 0.00017964322 0.00012168778 -16.659683 0 298063 -16.659683 -16.659683 -1.2788909e-06 -7.6927037e-07 -1.0407613e-06 -2.026641e-06 -16.659683 0 Loop time of 1.02938 on 1 procs for 664 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6588935886 -16.6596825892 -16.6596825892 Force two-norm initial, final = 0.138325 1.43363e-09 Force max component initial, final = 0.130329 1.19585e-09 Final line search alpha, max atom move = 1 1.19585e-09 Iterations, force evaluations = 664 1327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86368 | 0.86368 | 0.86368 | 0.0 | 83.90 Neigh | 0.013162 | 0.013162 | 0.013162 | 0.0 | 1.28 Comm | 0.039731 | 0.039731 | 0.039731 | 0.0 | 3.86 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.03 Modify | 0.00091577 | 0.00091577 | 0.00091577 | 0.0 | 0.09 Other | | 0.1116 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62924 ave 62924 max 62924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62924 Ave neighs/atom = 542.448 Neighbor list builds = 13 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298063 -16.668624 -16.668624 -78.633813 14.537466 -11.588073 -238.85083 -16.668624 0 298100 -16.669528 -16.669528 -10.841069 -11.476554 -11.78131 -9.2653429 -16.669528 0 298200 -16.669566 -16.669566 -0.088394737 -0.26884012 -0.092876593 0.096532503 -16.669566 0 298300 -16.669566 -16.669566 0.028828435 0.022347057 0.041327741 0.022810507 -16.669566 0 298400 -16.669566 -16.669566 0.0024540299 0.001414515 0.002801048 0.0031465267 -16.669566 0 298500 -16.669566 -16.669566 -0.0047740995 -0.0024780618 -0.0059343472 -0.0059098894 -16.669566 0 298600 -16.669566 -16.669566 0.00021487033 0.0011013596 -0.00079951569 0.00034276707 -16.669566 0 298700 -16.669566 -16.669566 0.00013879701 0.00082624584 -0.00038049462 -2.9360176e-05 -16.669566 0 298800 -16.669566 -16.669566 2.5412327e-05 1.8401123e-05 1.2579079e-05 4.5256779e-05 -16.669566 0 298900 -16.669566 -16.669566 -6.198866e-07 -1.4242735e-06 -2.7779692e-06 2.3425829e-06 -16.669566 0 299000 -16.669566 -16.669566 -2.6548392e-07 -2.8169518e-07 -2.0152348e-07 -3.1323309e-07 -16.669566 0 299100 -16.669566 -16.669566 3.9073173e-09 1.9923578e-08 1.7875731e-08 -2.6077357e-08 -16.669566 0 299140 -16.669566 -16.669566 4.3236788e-08 2.8707606e-08 9.4316299e-09 9.1571127e-08 -16.669566 0 Loop time of 1.63746 on 1 procs for 1077 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6686235354 -16.6695658014 -16.6695658014 Force two-norm initial, final = 0.149591 5.78694e-11 Force max component initial, final = 0.14087 5.40094e-11 Final line search alpha, max atom move = 1 5.40094e-11 Iterations, force evaluations = 1077 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3707 | 1.3707 | 1.3707 | 0.0 | 83.71 Neigh | 0.023297 | 0.023297 | 0.023297 | 0.0 | 1.42 Comm | 0.063306 | 0.063306 | 0.063306 | 0.0 | 3.87 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.02 Modify | 0.0012865 | 0.0012865 | 0.0012865 | 0.0 | 0.08 Other | | 0.1786 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 20 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 : 299140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299140 -16.67897 -16.67897 -80.787338 11.90322 -10.429699 -243.83554 -16.67897 0 299200 -16.679951 -16.679951 -0.16030907 -11.919225 4.4594349 6.9788631 -16.679951 0 299300 -16.67998 -16.67998 0.59644559 0.35342643 0.63073672 0.80517363 -16.67998 0 299400 -16.67998 -16.67998 0.031760172 0.0077753088 0.14172771 -0.054222502 -16.67998 0 299500 -16.67998 -16.67998 -0.0011144702 -0.0066074008 -0.0019178229 0.005181813 -16.67998 0 299600 -16.67998 -16.67998 0.0011691161 0.0013822537 0.0016202795 0.00050481502 -16.67998 0 299602 -16.67998 -16.67998 -0.00028646671 -0.00045076891 -0.00051785185 0.00010922062 -16.67998 0 Loop time of 0.741432 on 1 procs for 462 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6789697921 -16.6799799065 -16.6799799065 Force two-norm initial, final = 0.152836 4.88242e-07 Force max component initial, final = 0.143741 3.05147e-07 Final line search alpha, max atom move = 1 3.05147e-07 Iterations, force evaluations = 462 923 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60336 | 0.60336 | 0.60336 | 0.0 | 81.38 Neigh | 0.02955 | 0.02955 | 0.02955 | 0.0 | 3.99 Comm | 0.028788 | 0.028788 | 0.028788 | 0.0 | 3.88 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.07 Other | | 0.07904 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299602 -16.689154 -16.689154 -77.630068 6.4600197 -7.1842631 -232.16596 -16.689154 0 299700 -16.690068 -16.690068 -5.0626391 -19.024764 -4.1905303 8.0273774 -16.690068 0 299800 -16.690081 -16.690081 0.29370392 0.67358061 0.06645368 0.14107748 -16.690081 0 299900 -16.690081 -16.690081 0.19583978 0.59975989 0.071791476 -0.084032011 -16.690081 0 300000 -16.690081 -16.690081 -0.32230757 -0.12144528 -0.49697824 -0.34849918 -16.690081 0 300100 -16.690081 -16.690081 -0.020601931 -0.02827337 -0.015392469 -0.018139955 -16.690081 0 300200 -16.690081 -16.690081 -0.00069935167 -0.00062794842 -0.0010564456 -0.00041366103 -16.690081 0 300300 -16.690081 -16.690081 -2.5261548e-06 -4.2122834e-06 -6.1944272e-06 2.8282462e-06 -16.690081 0 300400 -16.690081 -16.690081 1.5074952e-05 2.7122196e-05 2.1599073e-05 -3.4964125e-06 -16.690081 0 300500 -16.690081 -16.690081 3.1295841e-06 -4.4714647e-06 -1.0904351e-06 1.4950652e-05 -16.690081 0 300581 -16.690081 -16.690081 -3.2829093e-06 -5.9825521e-06 -9.4435692e-06 5.5773932e-06 -16.690081 0 Loop time of 1.4979 on 1 procs for 979 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6891539345 -16.6900809269 -16.6900809269 Force two-norm initial, final = 0.145513 7.84994e-09 Force max component initial, final = 0.136797 5.56216e-09 Final line search alpha, max atom move = 1 5.56216e-09 Iterations, force evaluations = 979 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2321 | 1.2321 | 1.2321 | 0.0 | 82.25 Neigh | 0.04519 | 0.04519 | 0.04519 | 0.0 | 3.02 Comm | 0.05899 | 0.05899 | 0.05899 | 0.0 | 3.94 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.02 Modify | 0.0011482 | 0.0011482 | 0.0011482 | 0.0 | 0.08 Other | | 0.1603 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 Neighbor list builds = 42 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 : 300581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300581 -16.69795 -16.69795 -66.921577 -1.3963999 -2.6855535 -196.68278 -16.69795 0 300600 -16.698523 -16.698523 -16.877486 -29.203993 25.512666 -46.94113 -16.698523 0 300700 -16.698604 -16.698604 -0.30453975 -0.27814968 -0.63286304 -0.0026065186 -16.698604 0 300800 -16.698604 -16.698604 0.15020171 0.23573656 0.33774214 -0.12287356 -16.698604 0 300900 -16.698604 -16.698604 0.00050498902 -0.0014489906 0.012458597 -0.0094946395 -16.698604 0 301000 -16.698604 -16.698604 0.0019227575 0.0019813607 0.0021802068 0.0016067051 -16.698604 0 301100 -16.698604 -16.698604 2.3252185e-07 6.0722412e-07 1.0091931e-06 -9.1885165e-07 -16.698604 0 301158 -16.698604 -16.698604 -1.1172979e-08 -8.6550824e-09 -1.1095373e-08 -1.3768481e-08 -16.698604 0 Loop time of 0.895645 on 1 procs for 577 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6979496395 -16.6986040521 -16.6986040521 Force two-norm initial, final = 0.123184 1.57142e-11 Force max component initial, final = 0.115838 8.10968e-12 Final line search alpha, max atom move = 1 8.10968e-12 Iterations, force evaluations = 577 1153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73513 | 0.73513 | 0.73513 | 0.0 | 82.08 Neigh | 0.02867 | 0.02867 | 0.02867 | 0.0 | 3.20 Comm | 0.035078 | 0.035078 | 0.035078 | 0.0 | 3.92 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.08 Other | | 0.0959 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 Neighbor list builds = 25 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 : 301158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301158 -16.703796 -16.703796 -43.502354 -8.6759528 4.2599879 -126.0911 -16.703796 0 301200 -16.704055 -16.704055 1.1116666 0.69070125 1.1776912 1.4666072 -16.704055 0 301300 -16.704063 -16.704063 -0.037671892 -0.14140722 0.05166721 -0.023275665 -16.704063 0 301400 -16.704063 -16.704063 -0.020213775 0.013737037 -0.072956846 -0.0014215165 -16.704063 0 301500 -16.704063 -16.704063 -7.638525e-05 -0.021921859 0.02696032 -0.0052676168 -16.704063 0 301600 -16.704063 -16.704063 -0.00010113552 0.00026379399 -8.980438e-05 -0.00047739617 -16.704063 0 301652 -16.704063 -16.704063 1.2571405e-06 3.1870738e-05 -3.0227066e-05 2.1277491e-06 -16.704063 0 Loop time of 0.808727 on 1 procs for 494 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 = -16.70379585 -16.7040629884 -16.7040629884 Force two-norm initial, final = 0.0793104 2.60924e-08 Force max component initial, final = 0.0742354 1.87586e-08 Final line search alpha, max atom move = 1 1.87586e-08 Iterations, force evaluations = 494 987 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68028 | 0.68028 | 0.68028 | 0.0 | 84.12 Neigh | 0.012545 | 0.012545 | 0.012545 | 0.0 | 1.55 Comm | 0.031189 | 0.031189 | 0.031189 | 0.0 | 3.86 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.08 Other | | 0.08389 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63202 ave 63202 max 63202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63202 Ave neighs/atom = 544.845 Neighbor list builds = 11 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 : 301652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301652 -16.705335 -16.705335 -11.161049 -17.553276 14.080361 -30.010231 -16.705335 0 301700 -16.70535 -16.70535 0.87416031 0.39745437 1.6569284 0.56809811 -16.70535 0 301800 -16.70535 -16.70535 0.40765997 0.611021 0.22616694 0.38579197 -16.70535 0 301900 -16.70535 -16.70535 0.15393269 0.07766645 0.31249199 0.071639628 -16.70535 0 302000 -16.70535 -16.70535 0.075374748 0.076890567 0.06344543 0.085788247 -16.70535 0 302100 -16.70535 -16.70535 0.033042333 0.06993859 0.09401636 -0.064827952 -16.70535 0 302200 -16.70535 -16.70535 -0.0037172204 -0.010899091 -0.029099065 0.028846495 -16.70535 0 302300 -16.70535 -16.70535 0.0014931242 0.016603093 -0.00071429584 -0.011409425 -16.70535 0 302400 -16.70535 -16.70535 0.00055670513 0.001505906 -0.001727292 0.0018915014 -16.70535 0 302470 -16.70535 -16.70535 2.037242e-05 -2.0665585e-06 -7.743252e-05 0.00014061634 -16.70535 0 Loop time of 1.31012 on 1 procs for 818 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 = -16.7053352447 -16.7053501897 -16.7053501897 Force two-norm initial, final = 0.0230334 1.89152e-07 Force max component initial, final = 0.0176644 8.27694e-08 Final line search alpha, max atom move = 1 8.27694e-08 Iterations, force evaluations = 818 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1101 | 1.1101 | 1.1101 | 0.0 | 84.73 Neigh | 0.010403 | 0.010403 | 0.010403 | 0.0 | 0.79 Comm | 0.048204 | 0.048204 | 0.048204 | 0.0 | 3.68 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.02 Modify | 0.0010145 | 0.0010145 | 0.0010145 | 0.0 | 0.08 Other | | 0.1401 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63202 ave 63202 max 63202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63202 Ave neighs/atom = 544.845 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 : 302470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302470 -16.702323 -16.702323 23.492745 -26.774258 24.578749 72.673745 -16.702323 0 302500 -16.702403 -16.702403 2.1562075 1.301136 2.8751268 2.2923598 -16.702403 0 302600 -16.702408 -16.702408 0.057862304 0.079463654 0.072078925 0.022044332 -16.702408 0 302700 -16.702408 -16.702408 0.00014123271 0.00051623555 -0.00063486648 0.00054232906 -16.702408 0 302800 -16.702408 -16.702408 1.701916e-06 9.8688372e-08 1.9384992e-06 3.0685606e-06 -16.702408 0 302840 -16.702408 -16.702408 1.3993673e-08 -4.4268246e-07 -5.1958453e-07 1.004248e-06 -16.702408 0 Loop time of 0.595689 on 1 procs for 370 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 = -16.7023230354 -16.7024078698 -16.7024078698 Force two-norm initial, final = 0.0504604 2.25157e-09 Force max component initial, final = 0.0427744 5.91058e-10 Final line search alpha, max atom move = 0.5 2.95529e-10 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50032 | 0.50032 | 0.50032 | 0.0 | 83.99 Neigh | 0.0040901 | 0.0040901 | 0.0040901 | 0.0 | 0.69 Comm | 0.023696 | 0.023696 | 0.023696 | 0.0 | 3.98 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.08 Other | | 0.06697 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302840 -16.695853 -16.695853 54.024174 -28.489356 30.436055 160.12582 -16.695853 0 302900 -16.696224 -16.696224 -0.79019569 -0.011843653 -1.8228249 -0.53591852 -16.696224 0 303000 -16.69623 -16.69623 0.47072556 0.1450206 1.1686075 0.098548633 -16.69623 0 303100 -16.69623 -16.69623 0.24327833 0.4452854 0.47932073 -0.19477114 -16.69623 0 303200 -16.69623 -16.69623 0.022681336 -0.024958608 0.17179473 -0.078792116 -16.69623 0 303300 -16.69623 -16.69623 -0.0042387747 0.0033121528 -0.038169776 0.0221413 -16.69623 0 303400 -16.69623 -16.69623 0.00021297014 0.00018945621 0.00027366456 0.00017578965 -16.69623 0 303500 -16.69623 -16.69623 -2.0132633e-05 -2.2324596e-05 -1.1593926e-06 -3.6913909e-05 -16.69623 0 303558 -16.69623 -16.69623 5.5296136e-10 -8.4194302e-10 1.6898931e-09 8.1093396e-10 -16.69623 0 Loop time of 1.11052 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 = -16.6958528352 -16.6962304494 -16.6962304494 Force two-norm initial, final = 0.103431 1.1054e-10 Force max component initial, final = 0.0942576 3.54619e-11 Final line search alpha, max atom move = 0.5 1.77309e-11 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93181 | 0.93181 | 0.93181 | 0.0 | 83.91 Neigh | 0.010252 | 0.010252 | 0.010252 | 0.0 | 0.92 Comm | 0.042904 | 0.042904 | 0.042904 | 0.0 | 3.86 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.08 Other | | 0.1245 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303558 -16.687625 -16.687625 71.753443 -31.652557 33.247997 213.66489 -16.687625 0 303600 -16.688234 -16.688234 -10.298223 -28.022098 3.7780029 -6.6505734 -16.688234 0 303700 -16.688266 -16.688266 0.060516279 0.21959526 -0.31481919 0.27677277 -16.688266 0 303800 -16.688266 -16.688266 0.00015951054 0.020693161 -0.0060977795 -0.01411685 -16.688266 0 303900 -16.688266 -16.688266 -0.0078615151 -0.0032568028 -0.010253242 -0.0100745 -16.688266 0 304000 -16.688266 -16.688266 -0.00058345934 0.0010905176 -0.0016007069 -0.0012401887 -16.688266 0 304100 -16.688266 -16.688266 -8.1407554e-05 -0.00012787233 -3.7288147e-05 -7.9062188e-05 -16.688266 0 304189 -16.688266 -16.688266 6.4511963e-07 -1.4561725e-06 1.7573657e-06 1.6341656e-06 -16.688266 0 Loop time of 1.00401 on 1 procs for 631 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 = -16.6876252961 -16.6882657725 -16.6882657725 Force two-norm initial, final = 0.136601 2.30935e-09 Force max component initial, final = 0.125806 1.035e-09 Final line search alpha, max atom move = 1 1.035e-09 Iterations, force evaluations = 631 1261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83465 | 0.83465 | 0.83465 | 0.0 | 83.13 Neigh | 0.02158 | 0.02158 | 0.02158 | 0.0 | 2.15 Comm | 0.038164 | 0.038164 | 0.038164 | 0.0 | 3.80 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.07 Other | | 0.1087 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 Neighbor list builds = 18 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 : 304189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304189 -16.682272 -16.682272 51.881621 11.31017 -5.3806561 149.71535 -16.682272 0 304200 -16.682529 -16.682529 -5.4938688 -4.7623739 -4.5055095 -7.2137229 -16.682529 0 304300 -16.682591 -16.682591 -0.22744002 0.33154935 -0.52035958 -0.49350982 -16.682591 0 304400 -16.682591 -16.682591 0.11207129 0.088541366 0.16616989 0.081502605 -16.682591 0 304500 -16.682591 -16.682591 0.022461334 0.026858458 0.023023049 0.017502496 -16.682591 0 304600 -16.682591 -16.682591 0.00030609929 0.00086992401 0.0014382005 -0.0013898266 -16.682591 0 304700 -16.682591 -16.682591 -0.00030567201 -0.00035315258 -0.00015549004 -0.00040837341 -16.682591 0 304800 -16.682591 -16.682591 6.9438457e-07 -3.9059881e-07 6.9508567e-07 1.7786668e-06 -16.682591 0 304899 -16.682591 -16.682591 -3.2777556e-09 1.9839171e-08 2.4290162e-09 -3.2101454e-08 -16.682591 0 Loop time of 1.07256 on 1 procs for 710 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 = -16.682272432 -16.6825911148 -16.6825911148 Force two-norm initial, final = 0.0940735 1.82824e-10 Force max component initial, final = 0.0881821 3.74781e-11 Final line search alpha, max atom move = 0.5 1.87391e-11 Iterations, force evaluations = 710 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90171 | 0.90171 | 0.90171 | 0.0 | 84.07 Neigh | 0.013727 | 0.013727 | 0.013727 | 0.0 | 1.28 Comm | 0.040369 | 0.040369 | 0.040369 | 0.0 | 3.76 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.08 Other | | 0.1157 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63098 ave 63098 max 63098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63098 Ave neighs/atom = 543.948 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304899 -16.672948 -16.672948 80.897686 -29.540904 28.113888 244.12007 -16.672948 0 304900 -16.672996 -16.672996 -59.35208 -71.269744 -56.051049 -50.735446 -16.672996 0 305000 -16.673757 -16.673757 1.3166804 0.96517016 1.6267829 1.3580882 -16.673757 0 305100 -16.673758 -16.673758 -0.040696816 -0.075798792 -0.25694362 0.21065197 -16.673758 0 305152 -16.673758 -16.673758 3.3993783e-05 0.00040874484 -0.00088794894 0.00058118544 -16.673758 0 Loop time of 0.399922 on 1 procs for 253 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 = -16.6729484722 -16.6737583379 -16.6737583379 Force two-norm initial, final = 0.154792 1.77226e-06 Force max component initial, final = 0.143823 5.23305e-07 Final line search alpha, max atom move = 0.5 2.61653e-07 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32043 | 0.32043 | 0.32043 | 0.0 | 80.12 Neigh | 0.021886 | 0.021886 | 0.021886 | 0.0 | 5.47 Comm | 0.016237 | 0.016237 | 0.016237 | 0.0 | 4.06 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.08 Other | | 0.04095 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305152 -16.66481 -16.66481 78.674722 -24.908576 25.500376 235.43237 -16.66481 0 305200 -16.665516 -16.665516 -3.3714791 -2.8677373 5.2200603 -12.46676 -16.665516 0 305300 -16.665536 -16.665536 0.4239868 0.55037167 0.37803679 0.34355193 -16.665536 0 305400 -16.665536 -16.665536 0.029826636 0.19737316 -0.072946239 -0.034947015 -16.665536 0 305500 -16.665536 -16.665536 0.0011214725 0.0057334205 -0.0015379331 -0.00083107 -16.665536 0 305507 -16.665536 -16.665536 2.5377258e-06 0.00013647997 -1.748746e-05 -0.00011137933 -16.665536 0 Loop time of 0.586302 on 1 procs for 355 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 = -16.6648096401 -16.6655361449 -16.6655361449 Force two-norm initial, final = 0.148557 2.64256e-07 Force max component initial, final = 0.13876 8.0478e-08 Final line search alpha, max atom move = 0.5 4.0239e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47681 | 0.47681 | 0.47681 | 0.0 | 81.33 Neigh | 0.020437 | 0.020437 | 0.020437 | 0.0 | 3.49 Comm | 0.022685 | 0.022685 | 0.022685 | 0.0 | 3.87 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.07 Other | | 0.06587 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63058 ave 63058 max 63058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63058 Ave neighs/atom = 543.603 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305507 -16.657765 -16.657765 67.695672 -23.915038 21.703229 205.29883 -16.657765 0 305600 -16.658328 -16.658328 -0.0032737302 0.037430717 -0.12917271 0.081920806 -16.658328 0 305700 -16.658328 -16.658328 -0.014079936 -0.038682597 -0.037830853 0.034273643 -16.658328 0 305760 -16.658328 -16.658328 -0.0052259686 0.0099611455 -0.012704627 -0.012934424 -16.658328 0 Loop time of 0.398535 on 1 procs for 253 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 = -16.6577654169 -16.6583281959 -16.6583281959 Force two-norm initial, final = 0.129726 1.232e-05 Force max component initial, final = 0.121047 7.62615e-06 Final line search alpha, max atom move = 1 7.62615e-06 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32941 | 0.32941 | 0.32941 | 0.0 | 82.66 Neigh | 0.010384 | 0.010384 | 0.010384 | 0.0 | 2.61 Comm | 0.015529 | 0.015529 | 0.015529 | 0.0 | 3.90 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.08 Other | | 0.04284 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305760 -16.651949 -16.651949 56.636723 -19.341437 17.553822 171.69778 -16.651949 0 305800 -16.652326 -16.652326 4.1803085 3.340217 16.870924 -7.6702151 -16.652326 0 305900 -16.652344 -16.652344 -0.078338686 -0.18828197 0.28560945 -0.33234353 -16.652344 0 306000 -16.652344 -16.652344 0.020304096 0.028445184 0.014358157 0.018108947 -16.652344 0 306031 -16.652344 -16.652344 0.014465209 0.017903221 0.012237358 0.01325505 -16.652344 0 Loop time of 0.423919 on 1 procs for 271 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6519494876 -16.6523443169 -16.6523443169 Force two-norm initial, final = 0.108333 1.50839e-05 Force max component initial, final = 0.101271 1.05634e-05 Final line search alpha, max atom move = 1 1.05634e-05 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34494 | 0.34494 | 0.34494 | 0.0 | 81.37 Neigh | 0.01758 | 0.01758 | 0.01758 | 0.0 | 4.15 Comm | 0.017072 | 0.017072 | 0.017072 | 0.0 | 4.03 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.07 Other | | 0.04394 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62978 ave 62978 max 62978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62978 Ave neighs/atom = 542.914 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 : 306031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306031 -16.647418 -16.647418 43.806014 -16.282325 13.47081 134.22956 -16.647418 0 306100 -16.64766 -16.64766 -0.71803757 0.50556035 0.38168702 -3.0413601 -16.64766 0 306200 -16.647662 -16.647662 0.0003891853 0.0016332309 0.0011936162 -0.0016592912 -16.647662 0 306300 -16.647662 -16.647662 -7.8090303e-05 -0.00038567065 -0.00081331093 0.00096471067 -16.647662 0 306320 -16.647662 -16.647662 4.2166969e-05 0.0001389192 -1.8909752e-05 6.491455e-06 -16.647662 0 Loop time of 0.461192 on 1 procs for 289 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 = -16.647417892 -16.6476617115 -16.6476617115 Force two-norm initial, final = 0.0847171 1.58064e-07 Force max component initial, final = 0.0791957 8.19851e-08 Final line search alpha, max atom move = 0.5 4.09925e-08 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37905 | 0.37905 | 0.37905 | 0.0 | 82.19 Neigh | 0.014408 | 0.014408 | 0.014408 | 0.0 | 3.12 Comm | 0.017389 | 0.017389 | 0.017389 | 0.0 | 3.77 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.06 Other | | 0.04996 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62986 ave 62986 max 62986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62986 Ave neighs/atom = 542.983 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 : 306320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306320 -16.644178 -16.644178 32.117112 -12.618119 10.085168 98.884288 -16.644178 0 306400 -16.644306 -16.644306 -0.024587437 -0.064191444 -0.80434595 0.79477509 -16.644306 0 306500 -16.644306 -16.644306 -0.012286143 -0.0041575142 -0.018950036 -0.013750878 -16.644306 0 306600 -16.644306 -16.644306 6.6899764e-05 0.00085770993 -0.00028220115 -0.00037480949 -16.644306 0 306640 -16.644306 -16.644306 -3.8674222e-06 5.3482711e-05 -3.0510003e-05 -3.4574974e-05 -16.644306 0 Loop time of 0.519983 on 1 procs for 320 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 = -16.644177575 -16.6443058076 -16.6443058076 Force two-norm initial, final = 0.0622565 4.33238e-08 Force max component initial, final = 0.058356 3.1569e-08 Final line search alpha, max atom move = 1 3.1569e-08 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43576 | 0.43576 | 0.43576 | 0.0 | 83.80 Neigh | 0.0052838 | 0.0052838 | 0.0052838 | 0.0 | 1.02 Comm | 0.019996 | 0.019996 | 0.019996 | 0.0 | 3.85 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.08 Other | | 0.05842 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306640 -16.642237 -16.642237 19.144997 -6.1384713 5.676472 57.896989 -16.642237 0 306700 -16.642282 -16.642282 1.1469183 -0.030467318 1.7149942 1.7562278 -16.642282 0 306800 -16.642283 -16.642283 0.47774268 0.27723459 0.56213148 0.59386197 -16.642283 0 306900 -16.642283 -16.642283 0.39252537 0.5538314 0.029459957 0.59428474 -16.642283 0 307000 -16.642283 -16.642283 -0.010827866 -0.064689085 0.047040281 -0.014834795 -16.642283 0 307100 -16.642283 -16.642283 0.012324396 0.016185294 0.0055616557 0.015226238 -16.642283 0 307200 -16.642283 -16.642283 -0.0027592295 0.0010121966 -0.0065042957 -0.0027855895 -16.642283 0 307209 -16.642283 -16.642283 -0.0006897785 -0.0035632349 0.002158204 -0.0006643046 -16.642283 0 Loop time of 0.888058 on 1 procs for 569 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 = -16.6422366144 -16.6422830583 -16.6422830583 Force two-norm initial, final = 0.0364424 2.60075e-06 Force max component initial, final = 0.0341737 2.10345e-06 Final line search alpha, max atom move = 1 2.10345e-06 Iterations, force evaluations = 569 1137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75007 | 0.75007 | 0.75007 | 0.0 | 84.46 Neigh | 0.0044048 | 0.0044048 | 0.0044048 | 0.0 | 0.50 Comm | 0.034214 | 0.034214 | 0.034214 | 0.0 | 3.85 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.08 Other | | 0.09851 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 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 : 307209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307209 -16.641573 -16.641573 6.7075197 -2.5829092 2.4501126 20.255356 -16.641573 0 307300 -16.641578 -16.641578 0.083293513 -0.053249383 0.046923786 0.25620614 -16.641578 0 307400 -16.641578 -16.641578 0.033194807 0.013829453 0.16114595 -0.075390977 -16.641578 0 307500 -16.641578 -16.641578 0.0089291701 0.012193832 0.0036320327 0.010961645 -16.641578 0 307600 -16.641578 -16.641578 0.0016003194 0.0041985775 0.0032123134 -0.0026099327 -16.641578 0 307700 -16.641578 -16.641578 2.3617586e-05 2.2099661e-05 -5.4544084e-06 5.4207507e-05 -16.641578 0 307800 -16.641578 -16.641578 -5.7525051e-08 -1.3240777e-07 -8.0179305e-08 4.0011922e-08 -16.641578 0 307882 -16.641578 -16.641578 1.2501136e-09 1.2072132e-09 6.1812425e-10 1.9250035e-09 -16.641578 0 Loop time of 1.02903 on 1 procs for 673 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 = -16.6415725876 -16.641578332 -16.641578332 Force two-norm initial, final = 0.0127969 1.55103e-12 Force max component initial, final = 0.0119571 1.13636e-12 Final line search alpha, max atom move = 1 1.13636e-12 Iterations, force evaluations = 673 1345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87594 | 0.87594 | 0.87594 | 0.0 | 85.12 Neigh | 0.0019381 | 0.0019381 | 0.0019381 | 0.0 | 0.19 Comm | 0.03854 | 0.03854 | 0.03854 | 0.0 | 3.75 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.08 Other | | 0.1116 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 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 : 307882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307882 -16.642186 -16.642186 -5.8860731 1.8480372 -1.8207297 -17.685527 -16.642186 0 307900 -16.642189 -16.642189 -0.41777567 -0.35275589 -0.3397036 -0.5608675 -16.642189 0 308000 -16.64219 -16.64219 -0.12586098 -0.030695002 -0.30325551 -0.043632418 -16.64219 0 308100 -16.64219 -16.64219 -0.05135719 -0.12972169 0.012450088 -0.036799967 -16.64219 0 308200 -16.64219 -16.64219 -0.0064624256 -0.0071058005 -0.013068989 0.0007875122 -16.64219 0 308300 -16.64219 -16.64219 -0.00025951739 -0.00020505038 -0.00023665988 -0.00033684191 -16.64219 0 308372 -16.64219 -16.64219 -3.1249167e-05 -7.8612733e-05 -4.515162e-05 3.0016854e-05 -16.64219 0 Loop time of 0.75722 on 1 procs for 490 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 = -16.642185539 -16.6421896985 -16.6421896985 Force two-norm initial, final = 0.0110757 5.66697e-08 Force max component initial, final = 0.0104405 4.64064e-08 Final line search alpha, max atom move = 1 4.64064e-08 Iterations, force evaluations = 490 979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64162 | 0.64162 | 0.64162 | 0.0 | 84.73 Neigh | 0.003027 | 0.003027 | 0.003027 | 0.0 | 0.40 Comm | 0.028695 | 0.028695 | 0.028695 | 0.0 | 3.79 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.08 Other | | 0.08311 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 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 : 308372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308372 -16.644081 -16.644081 -17.25618 7.1596726 -5.8054235 -53.122789 -16.644081 0 308400 -16.644118 -16.644118 0.81421108 0.78427259 1.1210028 0.53735787 -16.644118 0 308500 -16.644121 -16.644121 0.35740552 0.086117873 0.58831578 0.3977829 -16.644121 0 308600 -16.644121 -16.644121 0.098807496 0.030763014 0.11605935 0.14960012 -16.644121 0 308700 -16.644121 -16.644121 0.0037545379 0.00021672529 0.0038923547 0.0071545338 -16.644121 0 308752 -16.644121 -16.644121 -1.3423782e-06 -2.8403732e-05 -5.0502513e-05 7.487911e-05 -16.644121 0 Loop time of 0.594693 on 1 procs for 380 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 = -16.6440807988 -16.6441212841 -16.6441212841 Force two-norm initial, final = 0.0335287 2.3477e-07 Force max component initial, final = 0.0313594 4.91937e-08 Final line search alpha, max atom move = 0.5 2.45969e-08 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50136 | 0.50136 | 0.50136 | 0.0 | 84.31 Neigh | 0.0064423 | 0.0064423 | 0.0064423 | 0.0 | 1.08 Comm | 0.022414 | 0.022414 | 0.022414 | 0.0 | 3.77 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.03 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.07 Other | | 0.06387 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 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 : 308752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308752 -16.647263 -16.647263 -28.048434 11.126459 -8.432647 -86.839113 -16.647263 0 308800 -16.647372 -16.647372 0.77131073 0.32130343 3.6956969 -1.7030682 -16.647372 0 308900 -16.647376 -16.647376 -0.9199954 -1.6103037 -0.78732221 -0.36236032 -16.647376 0 309000 -16.647377 -16.647377 -0.14556525 0.57907879 -0.32693181 -0.68884275 -16.647377 0 309100 -16.647377 -16.647377 0.29476403 -0.060364387 0.43032374 0.51433274 -16.647377 0 309200 -16.647377 -16.647377 0.0034063258 -0.00044206752 0.0027682311 0.0078928137 -16.647377 0 309272 -16.647377 -16.647377 0.00045903125 0.014810418 -0.0043670147 -0.00906631 -16.647377 0 Loop time of 0.747118 on 1 procs for 520 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 = -16.6472631145 -16.6473768315 -16.6473768315 Force two-norm initial, final = 0.0547885 1.0819e-05 Force max component initial, final = 0.0512574 8.74023e-06 Final line search alpha, max atom move = 1 8.74023e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63119 | 0.63119 | 0.63119 | 0.0 | 84.48 Neigh | 0.0089211 | 0.0089211 | 0.0089211 | 0.0 | 1.19 Comm | 0.028245 | 0.028245 | 0.028245 | 0.0 | 3.78 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.08 Other | | 0.07804 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309272 -16.651739 -16.651739 -39.118859 14.27325 -11.796165 -119.83366 -16.651739 0 309300 -16.651944 -16.651944 2.2165586 21.471806 -12.11534 -2.7067904 -16.651944 0 309400 -16.651958 -16.651958 0.098006203 0.048375387 -0.24942991 0.49507313 -16.651958 0 309500 -16.651958 -16.651958 0.10640929 -0.12768958 0.15483361 0.29208383 -16.651958 0 309600 -16.651958 -16.651958 0.044102734 0.025550791 0.031775535 0.074981876 -16.651958 0 309700 -16.651958 -16.651958 0.0005250982 0.0029629456 0.00017507845 -0.0015627295 -16.651958 0 309800 -16.651958 -16.651958 5.9390259e-06 3.4037354e-05 -1.0100497e-05 -6.1197796e-06 -16.651958 0 309900 -16.651958 -16.651958 2.8881825e-06 2.4812967e-05 -1.0029685e-05 -6.1187342e-06 -16.651958 0 310000 -16.651958 -16.651958 4.0839035e-07 3.9567663e-07 4.7710268e-07 3.5239174e-07 -16.651958 0 310100 -16.651958 -16.651958 4.5061016e-08 2.6309359e-08 1.3415642e-09 1.0753213e-07 -16.651958 0 310200 -16.651958 -16.651958 7.0156797e-09 -3.3509677e-08 -8.6464423e-09 6.3203158e-08 -16.651958 0 310300 -16.651958 -16.651958 5.3529798e-09 -2.0291251e-08 -1.3379887e-08 4.9730078e-08 -16.651958 0 310310 -16.651958 -16.651958 1.6949326e-08 1.4383262e-08 2.5813974e-08 1.0650742e-08 -16.651958 0 Loop time of 1.53908 on 1 procs for 1038 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 = -16.6517393502 -16.6519579444 -16.6519579444 Force two-norm initial, final = 0.075562 1.97814e-11 Force max component initial, final = 0.0707203 1.5231e-11 Final line search alpha, max atom move = 1 1.5231e-11 Iterations, force evaluations = 1038 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3051 | 1.3051 | 1.3051 | 0.0 | 84.80 Neigh | 0.0082254 | 0.0082254 | 0.0082254 | 0.0 | 0.53 Comm | 0.058658 | 0.058658 | 0.058658 | 0.0 | 3.81 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.02 Modify | 0.0011311 | 0.0011311 | 0.0011311 | 0.0 | 0.07 Other | | 0.1656 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62898 ave 62898 max 62898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62898 Ave neighs/atom = 542.224 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310310 -16.657495 -16.657495 -49.782136 16.56733 -15.233031 -150.68071 -16.657495 0 310400 -16.657847 -16.657847 1.413926 2.6176691 3.8534974 -2.2293885 -16.657847 0 310500 -16.657848 -16.657848 0.040323495 0.086990794 0.062974967 -0.028995276 -16.657848 0 310600 -16.657848 -16.657848 0.022256078 0.096380366 -0.0341695 0.004557368 -16.657848 0 310700 -16.657848 -16.657848 -0.00067580193 -0.0009156587 -0.001131295 1.9547951e-05 -16.657848 0 310800 -16.657848 -16.657848 0.00022838649 0.00024295591 0.00023268994 0.00020951363 -16.657848 0 310900 -16.657848 -16.657848 -1.2641922e-05 -3.0454874e-06 -1.5719363e-05 -1.9160915e-05 -16.657848 0 311000 -16.657848 -16.657848 1.078608e-06 -9.1937975e-07 -1.1786788e-06 5.3338826e-06 -16.657848 0 311032 -16.657848 -16.657848 -9.6289166e-07 -4.294052e-06 2.2745233e-07 1.1779247e-06 -16.657848 0 Loop time of 1.16401 on 1 procs for 722 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6574953374 -16.6578479229 -16.6578479229 Force two-norm initial, final = 0.0949745 2.83478e-09 Force max component initial, final = 0.0889038 2.53269e-09 Final line search alpha, max atom move = 1 2.53269e-09 Iterations, force evaluations = 722 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96777 | 0.96777 | 0.96777 | 0.0 | 83.14 Neigh | 0.019549 | 0.019549 | 0.019549 | 0.0 | 1.68 Comm | 0.046201 | 0.046201 | 0.046201 | 0.0 | 3.97 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.08 Other | | 0.1294 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 19 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311032 -16.66447 -16.66447 -57.78254 20.437523 -17.498325 -176.28682 -16.66447 0 311100 -16.664955 -16.664955 -3.8533521 -2.1485765 -9.7920524 0.38057266 -16.664955 0 311200 -16.664968 -16.664968 -0.7616991 -2.0019245 1.0695567 -1.3527295 -16.664968 0 311300 -16.664968 -16.664968 0.4181039 0.7877074 0.90384911 -0.43724481 -16.664968 0 311400 -16.664968 -16.664968 0.003776098 0.034942766 0.021479169 -0.045093641 -16.664968 0 311500 -16.664968 -16.664968 -0.0030991416 -0.0045234597 -0.0068484319 0.0020744669 -16.664968 0 311600 -16.664968 -16.664968 -3.3514996e-06 -1.2619123e-05 2.6495251e-05 -2.3930627e-05 -16.664968 0 311700 -16.664968 -16.664968 7.9167598e-07 6.0815168e-07 2.4730808e-06 -7.0620457e-07 -16.664968 0 311729 -16.664968 -16.664968 -1.3017859e-07 -1.1376199e-07 -3.7415221e-08 -2.3935856e-07 -16.664968 0 Loop time of 1.14168 on 1 procs for 697 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6644702207 -16.6649682535 -16.6649682535 Force two-norm initial, final = 0.111298 1.81011e-10 Force max component initial, final = 0.103981 1.41186e-10 Final line search alpha, max atom move = 1 1.41186e-10 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94734 | 0.94734 | 0.94734 | 0.0 | 82.98 Neigh | 0.01942 | 0.01942 | 0.01942 | 0.0 | 1.70 Comm | 0.045089 | 0.045089 | 0.045089 | 0.0 | 3.95 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.08 Other | | 0.1287 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 Neighbor list builds = 17 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 : 311729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311729 -16.672489 -16.672489 -64.814662 22.538528 -19.857592 -197.12492 -16.672489 0 311800 -16.673116 -16.673116 -5.0301675 -2.4696265 -7.9261693 -4.6947066 -16.673116 0 311900 -16.673126 -16.673126 -0.62345244 -0.18935303 -1.0912005 -0.58980382 -16.673126 0 312000 -16.673126 -16.673126 0.017023622 0.024017759 0.012273661 0.014779446 -16.673126 0 312100 -16.673126 -16.673126 1.0142794e-05 -0.00033018931 -0.00026119765 0.00062181534 -16.673126 0 312179 -16.673126 -16.673126 1.9741092e-06 4.4937535e-06 -4.3008654e-06 5.7294395e-06 -16.673126 0 Loop time of 0.705775 on 1 procs for 450 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6724886507 -16.6731256484 -16.6731256484 Force two-norm initial, final = 0.12452 1.11894e-08 Force max component initial, final = 0.116232 3.37841e-09 Final line search alpha, max atom move = 0.5 1.6892e-09 Iterations, force evaluations = 450 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58375 | 0.58375 | 0.58375 | 0.0 | 82.71 Neigh | 0.017933 | 0.017933 | 0.017933 | 0.0 | 2.54 Comm | 0.027231 | 0.027231 | 0.027231 | 0.0 | 3.86 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.08 Other | | 0.07622 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62931 ave 62931 max 62931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62931 Ave neighs/atom = 542.509 Neighbor list builds = 15 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 : 312179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312179 -16.681207 -16.681207 -70.499521 22.360481 -23.874785 -209.98426 -16.681207 0 312200 -16.681836 -16.681836 -6.6015739 18.979075 -18.134039 -20.649757 -16.681836 0 312300 -16.681932 -16.681932 -1.7496477 -1.2278333 0.6345685 -4.6556783 -16.681932 0 312400 -16.681933 -16.681933 0.6185611 1.2584509 -0.17508926 0.77232162 -16.681933 0 312500 -16.681933 -16.681933 -0.030346969 -0.34390557 -0.026622823 0.27948749 -16.681933 0 312600 -16.681933 -16.681933 5.875888e-05 4.3098402e-05 0.00010120645 3.1971784e-05 -16.681933 0 312633 -16.681933 -16.681933 0.00034958913 0.0015201669 -0.0010131956 0.00054179606 -16.681933 0 Loop time of 0.726853 on 1 procs for 454 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 = -16.6812065862 -16.681933202 -16.681933202 Force two-norm initial, final = 0.13269 1.24719e-06 Force max component initial, final = 0.123766 8.95528e-07 Final line search alpha, max atom move = 1 8.95528e-07 Iterations, force evaluations = 454 907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59825 | 0.59825 | 0.59825 | 0.0 | 82.31 Neigh | 0.021714 | 0.021714 | 0.021714 | 0.0 | 2.99 Comm | 0.028074 | 0.028074 | 0.028074 | 0.0 | 3.86 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.09 Other | | 0.07803 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62986 ave 62986 max 62986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62986 Ave neighs/atom = 542.983 Neighbor list builds = 17 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 : 312633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312633 -16.689966 -16.689966 -68.565754 22.708423 -24.42568 -203.98001 -16.689966 0 312700 -16.69065 -16.69065 3.9735942 3.262086 4.247716 4.4109805 -16.69065 0 312800 -16.690666 -16.690666 0.38189791 1.1456648 0.85316564 -0.85313667 -16.690666 0 312900 -16.690666 -16.690666 -0.12069847 0.20118016 0.11076399 -0.67403956 -16.690666 0 313000 -16.690666 -16.690666 -0.00049462062 -0.014293728 0.01630198 -0.0034921138 -16.690666 0 313100 -16.690666 -16.690666 0.015332075 0.0095546186 0.017704656 0.018736951 -16.690666 0 313200 -16.690666 -16.690666 -3.1536164e-05 0.00011917642 6.7188971e-05 -0.00028097388 -16.690666 0 313300 -16.690666 -16.690666 -2.7381044e-07 -2.8011723e-07 -1.2011548e-06 6.5984074e-07 -16.690666 0 313318 -16.690666 -16.690666 -9.7656552e-07 4.4319631e-06 -6.6770732e-06 -6.8458647e-07 -16.690666 0 Loop time of 1.07094 on 1 procs for 685 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6899659596 -16.690666309 -16.690666309 Force two-norm initial, final = 0.129205 4.77362e-09 Force max component initial, final = 0.120179 3.93272e-09 Final line search alpha, max atom move = 1 3.93272e-09 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89234 | 0.89234 | 0.89234 | 0.0 | 83.32 Neigh | 0.020606 | 0.020606 | 0.020606 | 0.0 | 1.92 Comm | 0.041748 | 0.041748 | 0.041748 | 0.0 | 3.90 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.02 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.07 Other | | 0.1152 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 Neighbor list builds = 19 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313318 -16.697682 -16.697682 -60.562688 19.985085 -24.158035 -177.51511 -16.697682 0 313400 -16.698204 -16.698204 1.3828849 1.3252663 2.4150798 0.40830837 -16.698204 0 313500 -16.698205 -16.698205 0.91406198 1.0848397 0.64831526 1.009031 -16.698205 0 313600 -16.698205 -16.698205 -0.17273863 0.051654178 0.0069125173 -0.57678258 -16.698205 0 313700 -16.698205 -16.698205 0.012847506 0.037475649 0.0043420256 -0.0032751561 -16.698205 0 313788 -16.698205 -16.698205 0.00046142585 0.001505158 -0.00034676823 0.00022588777 -16.698205 0 Loop time of 0.724861 on 1 procs for 470 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6976820288 -16.6982053432 -16.6982053432 Force two-norm initial, final = 0.112611 1.5026e-06 Force max component initial, final = 0.104546 8.86029e-07 Final line search alpha, max atom move = 1 8.86029e-07 Iterations, force evaluations = 470 939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59026 | 0.59026 | 0.59026 | 0.0 | 81.43 Neigh | 0.030055 | 0.030055 | 0.030055 | 0.0 | 4.15 Comm | 0.02834 | 0.02834 | 0.02834 | 0.0 | 3.91 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.08 Other | | 0.07549 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 Neighbor list builds = 25 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313788 -16.702895 -16.702895 -38.6254 18.225842 -19.398406 -114.70364 -16.702895 0 313800 -16.703078 -16.703078 -4.8314989 -2.4775658 -4.2741869 -7.742744 -16.703078 0 313900 -16.703118 -16.703118 -1.7140416 -0.81347238 -2.1457026 -2.1829499 -16.703118 0 314000 -16.703118 -16.703118 0.053369986 -0.019389104 0.17396073 0.0055383317 -16.703118 0 314100 -16.703118 -16.703118 0.00099783301 0.002055576 -4.3898536e-05 0.00098182162 -16.703118 0 314133 -16.703118 -16.703118 -4.1387071e-06 3.4932046e-05 1.4304463e-05 -6.1652629e-05 -16.703118 0 Loop time of 0.525241 on 1 procs for 345 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7028950029 -16.7031178796 -16.7031178796 Force two-norm initial, final = 0.0736894 6.24878e-08 Force max component initial, final = 0.0675319 3.63001e-08 Final line search alpha, max atom move = 1 3.63001e-08 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43616 | 0.43616 | 0.43616 | 0.0 | 83.04 Neigh | 0.012526 | 0.012526 | 0.012526 | 0.0 | 2.38 Comm | 0.020311 | 0.020311 | 0.020311 | 0.0 | 3.87 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.07 Other | | 0.05575 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314133 -16.704112 -16.704112 -8.0592031 12.455242 -11.703934 -24.928917 -16.704112 0 314200 -16.704122 -16.704122 -1.0534559 0.19720679 -2.317356 -1.0402185 -16.704122 0 314300 -16.704122 -16.704122 0.01222213 0.073613894 -0.017412617 -0.019534887 -16.704122 0 314400 -16.704122 -16.704122 -0.0014428662 -0.00035344619 -0.0014327752 -0.0025423771 -16.704122 0 314488 -16.704122 -16.704122 -4.2319473e-08 -5.9360113e-06 4.0814544e-06 1.7275985e-06 -16.704122 0 Loop time of 0.555235 on 1 procs for 355 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 = -16.704111641 -16.7041221097 -16.7041221097 Force two-norm initial, final = 0.0186045 6.09142e-08 Force max component initial, final = 0.014674 1.22598e-08 Final line search alpha, max atom move = 0.5 6.1299e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46905 | 0.46905 | 0.46905 | 0.0 | 84.48 Neigh | 0.0026979 | 0.0026979 | 0.0026979 | 0.0 | 0.49 Comm | 0.02157 | 0.02157 | 0.02157 | 0.0 | 3.88 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.08 Other | | 0.06139 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63218 ave 63218 max 63218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63218 Ave neighs/atom = 544.983 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 : 314488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314488 -16.700684 -16.700684 28.741563 5.666426 -1.9705663 82.52883 -16.700684 0 314500 -16.700768 -16.700768 5.1377718 -9.9659958 7.553809 17.825502 -16.700768 0 314600 -16.700787 -16.700787 -1.5951628 -3.6594293 -1.2352494 0.1091904 -16.700787 0 314700 -16.700788 -16.700788 -0.020545499 0.29418486 0.2956876 -0.65150896 -16.700788 0 314800 -16.700788 -16.700788 0.049001216 0.15709741 -0.083850399 0.073756633 -16.700788 0 314900 -16.700788 -16.700788 0.0015892315 -0.031690913 -0.07951564 0.11597425 -16.700788 0 314942 -16.700788 -16.700788 -4.1350805e-06 -7.5708324e-05 -5.2015073e-06 6.850459e-05 -16.700788 0 Loop time of 0.684215 on 1 procs for 454 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7006842686 -16.7007881598 -16.7007881598 Force two-norm initial, final = 0.051904 1.82739e-07 Force max component initial, final = 0.0485774 4.45703e-08 Final line search alpha, max atom move = 0.5 2.22851e-08 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57421 | 0.57421 | 0.57421 | 0.0 | 83.92 Neigh | 0.010672 | 0.010672 | 0.010672 | 0.0 | 1.56 Comm | 0.02594 | 0.02594 | 0.02594 | 0.0 | 3.79 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.07 Other | | 0.07274 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 314942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314942 -16.693366 -16.693366 61.969133 -2.0178567 7.8079577 180.1173 -16.693366 0 315000 -16.693831 -16.693831 2.4943544 1.7063534 2.3350574 3.4416523 -16.693831 0 315100 -16.69384 -16.69384 -0.051415476 0.16492872 0.13877894 -0.45795409 -16.69384 0 315200 -16.69384 -16.69384 0.047928014 0.051520063 0.042385003 0.049878978 -16.69384 0 315300 -16.69384 -16.69384 0.0004782171 -0.0034039367 0.00046433027 0.0043742577 -16.69384 0 315310 -16.69384 -16.69384 6.9016058e-06 7.7038252e-08 1.3454514e-05 7.1732647e-06 -16.69384 0 Loop time of 0.581723 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 = -16.6933663318 -16.6938400065 -16.6938400065 Force two-norm initial, final = 0.113131 3.13349e-07 Force max component initial, final = 0.106033 8.58704e-08 Final line search alpha, max atom move = 0.5 4.29352e-08 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48373 | 0.48373 | 0.48373 | 0.0 | 83.15 Neigh | 0.011976 | 0.011976 | 0.011976 | 0.0 | 2.06 Comm | 0.02289 | 0.02289 | 0.02289 | 0.0 | 3.93 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.08 Other | | 0.06255 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 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 : 315310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315310 -16.683843 -16.683843 83.772741 -11.654829 14.082701 248.89035 -16.683843 0 315400 -16.684691 -16.684691 0.86504488 -0.50152793 0.1144921 2.9821705 -16.684691 0 315500 -16.684693 -16.684693 -0.20794653 -0.33610653 -0.16484358 -0.12288949 -16.684693 0 315600 -16.684694 -16.684694 -0.2435466 -0.45332943 -0.12401644 -0.15329392 -16.684694 0 315700 -16.684694 -16.684694 -0.0010942562 0.0032499596 -0.0027212801 -0.0038114481 -16.684694 0 315800 -16.684694 -16.684694 6.9983838e-06 6.8653415e-06 1.2920543e-05 1.2092664e-06 -16.684694 0 315895 -16.684694 -16.684694 -5.3232294e-08 5.3595641e-07 -4.7006398e-07 -2.2558931e-07 -16.684694 0 Loop time of 0.917508 on 1 procs for 585 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6838428032 -16.6846935138 -16.6846935138 Force two-norm initial, final = 0.156306 4.58023e-10 Force max component initial, final = 0.146562 3.15773e-10 Final line search alpha, max atom move = 1 3.15773e-10 Iterations, force evaluations = 585 1169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76232 | 0.76232 | 0.76232 | 0.0 | 83.09 Neigh | 0.020387 | 0.020387 | 0.020387 | 0.0 | 2.22 Comm | 0.035163 | 0.035163 | 0.035163 | 0.0 | 3.83 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.08 Other | | 0.09877 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 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 : 315895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315895 -16.673696 -16.673696 93.718396 -15.164248 17.194602 279.12483 -16.673696 0 315900 -16.674375 -16.674375 -161.45957 -168.28645 -135.85229 -180.23997 -16.674375 0 316000 -16.674735 -16.674735 -0.6614672 -0.43102261 -0.78901498 -0.76436399 -16.674735 0 316100 -16.674736 -16.674736 0.0084676466 0.033287157 0.0080061793 -0.015890396 -16.674736 0 316200 -16.674736 -16.674736 -0.00090040554 -0.0012276521 -0.00042384057 -0.0010497239 -16.674736 0 316250 -16.674736 -16.674736 -1.8764949e-08 3.4904465e-06 -6.0961755e-06 2.5494341e-06 -16.674736 0 Loop time of 0.578035 on 1 procs for 355 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 = -16.6736964627 -16.6747362936 -16.6747362936 Force two-norm initial, final = 0.175268 1.18977e-08 Force max component initial, final = 0.164431 3.59262e-09 Final line search alpha, max atom move = 0.5 1.79631e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47169 | 0.47169 | 0.47169 | 0.0 | 81.60 Neigh | 0.020575 | 0.020575 | 0.020575 | 0.0 | 3.56 Comm | 0.022993 | 0.022993 | 0.022993 | 0.0 | 3.98 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.08 Other | | 0.06219 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63018 ave 63018 max 63018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63018 Ave neighs/atom = 543.259 Neighbor list builds = 19 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316250 -16.663963 -16.663963 91.461647 -21.172648 17.206514 278.35107 -16.663963 0 316300 -16.664955 -16.664955 -7.4473853 -15.125021 -3.1044326 -4.1127025 -16.664955 0 316400 -16.664984 -16.664984 -0.07693967 -0.093164595 0.36492341 -0.50257782 -16.664984 0 316500 -16.664984 -16.664984 0.0021091414 0.048579716 0.035709034 -0.077961326 -16.664984 0 316600 -16.664984 -16.664984 0.031497177 0.039727398 0.028038411 0.026725724 -16.664984 0 316700 -16.664984 -16.664984 6.3389607e-07 4.4516431e-05 -1.6467634e-06 -4.096798e-05 -16.664984 0 316723 -16.664984 -16.664984 4.107184e-06 -0.00011479829 0.00011388221 1.3237632e-05 -16.664984 0 Loop time of 0.701554 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 = -16.6639633605 -16.6649839624 -16.6649839624 Force two-norm initial, final = 0.174901 9.86425e-08 Force max component initial, final = 0.164049 6.76961e-08 Final line search alpha, max atom move = 1 6.76961e-08 Iterations, force evaluations = 473 945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58674 | 0.58674 | 0.58674 | 0.0 | 83.64 Neigh | 0.013775 | 0.013775 | 0.013775 | 0.0 | 1.96 Comm | 0.026901 | 0.026901 | 0.026901 | 0.0 | 3.83 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.07 Other | | 0.0735 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 Neighbor list builds = 13 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 : 316723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316723 -16.65518 -16.65518 86.939602 -20.401184 18.22566 262.99433 -16.65518 0 316800 -16.656058 -16.656058 0.19671987 -0.010187151 0.45206817 0.14827859 -16.656058 0 316900 -16.656066 -16.656066 0.40354875 0.85314528 0.09354646 0.2639545 -16.656066 0 317000 -16.656066 -16.656066 0.0018513747 0.0092793299 -0.0021833486 -0.0015418573 -16.656066 0 317100 -16.656066 -16.656066 -0.00044238495 0.00057645951 -0.0013084942 -0.00059512012 -16.656066 0 317200 -16.656066 -16.656066 -6.5477364e-05 -2.3714219e-06 -0.00014425296 -4.9807706e-05 -16.656066 0 317300 -16.656066 -16.656066 -1.3030043e-07 -6.4008706e-08 -3.783875e-07 5.1494903e-08 -16.656066 0 317400 -16.656066 -16.656066 -1.3963632e-08 -1.8111781e-08 -2.5676322e-08 1.8972084e-09 -16.656066 0 317500 -16.656066 -16.656066 -1.1876001e-09 -5.0383747e-10 1.5768025e-10 -3.2166432e-09 -16.656066 0 317503 -16.656066 -16.656066 1.9523613e-09 5.1587795e-09 -2.4608772e-09 3.1591816e-09 -16.656066 0 Loop time of 1.25308 on 1 procs for 780 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6551800348 -16.6560657024 -16.6560657024 Force two-norm initial, final = 0.164952 3.90637e-12 Force max component initial, final = 0.155069 3.04339e-12 Final line search alpha, max atom move = 1 3.04339e-12 Iterations, force evaluations = 780 1559 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0429 | 1.0429 | 1.0429 | 0.0 | 83.23 Neigh | 0.019854 | 0.019854 | 0.019854 | 0.0 | 1.58 Comm | 0.049315 | 0.049315 | 0.049315 | 0.0 | 3.94 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.02 Modify | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 0.08 Other | | 0.1398 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 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 : 317503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317503 -16.647616 -16.647616 74.060012 -20.605694 14.679202 228.10653 -16.647616 0 317600 -16.648296 -16.648296 -1.0650319 -0.62183463 -1.07687 -1.4963909 -16.648296 0 317700 -16.648297 -16.648297 -0.86566335 -0.74644589 -0.69581465 -1.1547295 -16.648297 0 317800 -16.648297 -16.648297 -0.059435175 -0.21703295 -0.071374006 0.11010143 -16.648297 0 317900 -16.648297 -16.648297 -0.0027769448 0.012066331 -0.0071515012 -0.013245664 -16.648297 0 318000 -16.648297 -16.648297 -1.8484486e-05 -4.0016428e-06 -7.5616133e-05 2.4164319e-05 -16.648297 0 318100 -16.648297 -16.648297 -1.561355e-06 -2.5831555e-06 -1.7181625e-06 -3.8274705e-07 -16.648297 0 318200 -16.648297 -16.648297 -1.2181148e-07 -1.2547196e-07 -1.0182163e-07 -1.3814084e-07 -16.648297 0 318216 -16.648297 -16.648297 2.6130919e-08 5.2214234e-08 4.4867598e-09 2.1691764e-08 -16.648297 0 Loop time of 1.09294 on 1 procs for 713 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6476158737 -16.6482974303 -16.6482974303 Force two-norm initial, final = 0.143271 3.70761e-11 Force max component initial, final = 0.134558 3.08149e-11 Final line search alpha, max atom move = 1 3.08149e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91656 | 0.91656 | 0.91656 | 0.0 | 83.86 Neigh | 0.015097 | 0.015097 | 0.015097 | 0.0 | 1.38 Comm | 0.042225 | 0.042225 | 0.042225 | 0.0 | 3.86 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.08 Other | | 0.118 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318216 -16.641324 -16.641324 62.936521 -18.507729 12.508255 194.80904 -16.641324 0 318300 -16.64181 -16.64181 7.987624 -1.0421324 13.25851 11.746494 -16.64181 0 318400 -16.641814 -16.641814 0.029002299 -0.033481158 0.066569356 0.053918699 -16.641814 0 318453 -16.641814 -16.641814 -0.0058101862 -0.0085644863 -0.0032301804 -0.005635892 -16.641814 0 Loop time of 0.382877 on 1 procs for 237 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 = -16.6413242441 -16.6418136571 -16.6418136571 Force two-norm initial, final = 0.122141 7.44682e-06 Force max component initial, final = 0.114962 5.0561e-06 Final line search alpha, max atom move = 1 5.0561e-06 Iterations, force evaluations = 237 474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30727 | 0.30727 | 0.30727 | 0.0 | 80.25 Neigh | 0.019081 | 0.019081 | 0.019081 | 0.0 | 4.98 Comm | 0.015668 | 0.015668 | 0.015668 | 0.0 | 4.09 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.08 Other | | 0.0405 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 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 : 318453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318453 -16.63633 -16.63633 49.476189 -15.090435 9.7079856 153.81102 -16.63633 0 318500 -16.636637 -16.636637 -1.1593153 -1.117791 -0.87378875 -1.4863662 -16.636637 0 318600 -16.636643 -16.636643 0.16618026 0.59558581 0.040666837 -0.13771187 -16.636643 0 318700 -16.636644 -16.636644 0.26292142 -0.028385951 0.79093793 0.026212267 -16.636644 0 318800 -16.636644 -16.636644 0.084021028 0.31406291 -0.19342467 0.13142484 -16.636644 0 318900 -16.636644 -16.636644 -0.0001513866 0.00068854183 -0.00019287636 -0.00094982527 -16.636644 0 319000 -16.636644 -16.636644 -9.1478761e-05 -7.5139672e-05 4.2490177e-05 -0.00024178679 -16.636644 0 319100 -16.636644 -16.636644 -2.9782798e-05 -3.0258019e-05 -7.8519703e-05 1.942933e-05 -16.636644 0 319160 -16.636644 -16.636644 2.224706e-07 1.5754245e-07 2.1801642e-07 2.9185291e-07 -16.636644 0 Loop time of 1.09682 on 1 procs for 707 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 = -16.6363302667 -16.6366438405 -16.6366438405 Force two-norm initial, final = 0.0965145 1.97885e-08 Force max component initial, final = 0.0907991 4.54694e-09 Final line search alpha, max atom move = 0.5 2.27347e-09 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91938 | 0.91938 | 0.91938 | 0.0 | 83.82 Neigh | 0.013717 | 0.013717 | 0.013717 | 0.0 | 1.25 Comm | 0.042639 | 0.042639 | 0.042639 | 0.0 | 3.89 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.08 Other | | 0.1201 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62898 ave 62898 max 62898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62898 Ave neighs/atom = 542.224 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319160 -16.632608 -16.632608 35.872378 -13.398637 6.694187 114.32158 -16.632608 0 319200 -16.632778 -16.632778 -6.7810506 -6.4010921 -14.433461 0.49140114 -16.632778 0 319300 -16.632784 -16.632784 -0.043646517 -0.88674122 0.036260007 0.71954167 -16.632784 0 319400 -16.632784 -16.632784 0.86123473 0.79089183 1.4622959 0.33051649 -16.632784 0 319500 -16.632784 -16.632784 0.044998288 0.19563446 -0.3720093 0.3113697 -16.632784 0 319600 -16.632784 -16.632784 -0.0031526228 -0.0062790394 -0.0013352899 -0.0018435392 -16.632784 0 319700 -16.632784 -16.632784 3.9364411e-06 1.5173399e-05 4.8379278e-06 -8.2020035e-06 -16.632784 0 319800 -16.632784 -16.632784 1.1103491e-08 -1.2851304e-08 5.4118946e-09 4.0749882e-08 -16.632784 0 319829 -16.632784 -16.632784 -7.8200675e-10 -3.5700892e-10 -3.1993559e-09 1.2103446e-09 -16.632784 0 Loop time of 0.976184 on 1 procs for 669 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6326084142 -16.6327842347 -16.6327842347 Force two-norm initial, final = 0.0718308 2.05521e-12 Force max component initial, final = 0.0675062 1.88956e-12 Final line search alpha, max atom move = 1 1.88956e-12 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82888 | 0.82888 | 0.82888 | 0.0 | 84.91 Neigh | 0.005034 | 0.005034 | 0.005034 | 0.0 | 0.52 Comm | 0.03698 | 0.03698 | 0.03698 | 0.0 | 3.79 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.08 Other | | 0.1043 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 319829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319829 -16.630136 -16.630136 24.162242 -8.6743793 4.835016 76.326089 -16.630136 0 319900 -16.630214 -16.630214 0.18236348 0.48704086 0.63832738 -0.5782778 -16.630214 0 320000 -16.630215 -16.630215 0.39720573 -0.024530977 0.29755254 0.91859563 -16.630215 0 320100 -16.630215 -16.630215 0.14366597 0.12896881 0.012920255 0.28910884 -16.630215 0 320200 -16.630215 -16.630215 -0.86057449 -1.3017582 -0.36397383 -0.91599147 -16.630215 0 320300 -16.630215 -16.630215 0.00073449776 0.0020535967 -0.0013249794 0.001474876 -16.630215 0 320354 -16.630215 -16.630215 0.0019056021 0.0012431169 0.0018874047 0.0025862845 -16.630215 0 Loop time of 0.788458 on 1 procs for 525 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 = -16.6301360692 -16.6302153648 -16.6302153648 Force two-norm initial, final = 0.0479063 2.04059e-06 Force max component initial, final = 0.0450795 1.5275e-06 Final line search alpha, max atom move = 1 1.5275e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66884 | 0.66884 | 0.66884 | 0.0 | 84.83 Neigh | 0.0069299 | 0.0069299 | 0.0069299 | 0.0 | 0.88 Comm | 0.029769 | 0.029769 | 0.029769 | 0.0 | 3.78 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.08 Other | | 0.08214 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 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 : 320354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320354 -16.628898 -16.628898 12.569986 -3.1821037 2.3978863 38.494176 -16.628898 0 320400 -16.628917 -16.628917 -0.54525599 -2.0339666 0.15798543 0.24021322 -16.628917 0 320500 -16.628918 -16.628918 0.32315699 0.49093369 -0.093824364 0.57236164 -16.628918 0 320600 -16.628918 -16.628918 0.2426962 0.40652383 0.27609355 0.045471223 -16.628918 0 320700 -16.628918 -16.628918 -0.070387375 0.0097050281 -0.22552982 0.0046626696 -16.628918 0 320800 -16.628918 -16.628918 -0.0045483603 -0.0075079418 0.010058883 -0.016196022 -16.628918 0 320900 -16.628918 -16.628918 -1.7847895e-06 1.1737991e-05 -1.1781579e-05 -5.3107801e-06 -16.628918 0 321000 -16.628918 -16.628918 -3.1473062e-09 1.1712805e-08 -1.0106714e-08 -1.104801e-08 -16.628918 0 321055 -16.628918 -16.628918 1.1969942e-10 4.5617637e-09 -3.5594807e-09 -6.4318475e-10 -16.628918 0 Loop time of 1.10046 on 1 procs for 701 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6288977579 -16.6289181262 -16.6289181262 Force two-norm initial, final = 0.0240878 3.5362e-12 Force max component initial, final = 0.0227386 2.69486e-12 Final line search alpha, max atom move = 1 2.69486e-12 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9299 | 0.9299 | 0.9299 | 0.0 | 84.50 Neigh | 0.0055182 | 0.0055182 | 0.0055182 | 0.0 | 0.50 Comm | 0.042173 | 0.042173 | 0.042173 | 0.0 | 3.83 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.08 Other | | 0.1217 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62898 ave 62898 max 62898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62898 Ave neighs/atom = 542.224 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 : 321055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321055 -16.628876 -16.628876 0.19703135 -0.42712362 0.37631059 0.64190708 -16.628876 0 321100 -16.628876 -16.628876 -0.0063504682 -0.019840582 0.020059776 -0.019270599 -16.628876 0 321200 -16.628876 -16.628876 -8.9187207e-05 -7.4753367e-05 -0.00010611303 -8.6695229e-05 -16.628876 0 321300 -16.628876 -16.628876 -1.1616291e-07 4.2858959e-07 -9.7135261e-08 -6.7994305e-07 -16.628876 0 321309 -16.628876 -16.628876 1.1140433e-08 3.645743e-08 1.3985694e-08 -1.7021826e-08 -16.628876 0 Loop time of 0.368413 on 1 procs for 254 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6288759601 -16.6288759808 -16.6288759808 Force two-norm initial, final = 0.000573778 5.35647e-11 Force max component initial, final = 0.000379205 2.15372e-11 Final line search alpha, max atom move = 1 2.15372e-11 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31419 | 0.31419 | 0.31419 | 0.0 | 85.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013887 | 0.013887 | 0.013887 | 0.0 | 3.77 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.08 Other | | 0.03994 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 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 : 321309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321309 -16.63008 -16.63008 -10.524909 4.7500935 -2.0925455 -34.232275 -16.63008 0 321400 -16.630097 -16.630097 0.47952438 1.1539956 -0.1094451 0.39402262 -16.630097 0 321500 -16.630097 -16.630097 -0.043897839 -0.11579563 0.040371148 -0.056269037 -16.630097 0 321600 -16.630097 -16.630097 -0.023821273 0.0080018122 -0.097319666 0.017854036 -16.630097 0 321700 -16.630097 -16.630097 0.022457509 0.0033526337 0.025821757 0.038198136 -16.630097 0 321766 -16.630097 -16.630097 0.00039407508 -0.0017710801 -0.00064673132 0.0036000367 -16.630097 0 Loop time of 0.728491 on 1 procs for 457 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6300802284 -16.6300971178 -16.6300971178 Force two-norm initial, final = 0.0215554 3.49549e-06 Force max component initial, final = 0.0202227 2.12672e-06 Final line search alpha, max atom move = 1 2.12672e-06 Iterations, force evaluations = 457 913 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61261 | 0.61261 | 0.61261 | 0.0 | 84.09 Neigh | 0.0044551 | 0.0044551 | 0.0044551 | 0.0 | 0.61 Comm | 0.028603 | 0.028603 | 0.028603 | 0.0 | 3.93 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.08 Other | | 0.08208 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321766 -16.63251 -16.63251 -21.85976 7.9995826 -4.2149177 -69.363946 -16.63251 0 321800 -16.632577 -16.632577 3.9654404 9.4037993 -7.8316664 10.324188 -16.632577 0 321900 -16.63258 -16.63258 -0.096112886 -0.30783855 -0.21388645 0.23338634 -16.63258 0 322000 -16.63258 -16.63258 0.012272809 0.023369271 0.011697152 0.0017520054 -16.63258 0 322100 -16.63258 -16.63258 0.00023167522 0.0006390172 4.2354273e-05 1.3654194e-05 -16.63258 0 322200 -16.63258 -16.63258 1.0573961e-05 2.0825803e-06 2.0379668e-05 9.2596354e-06 -16.63258 0 322300 -16.63258 -16.63258 1.0160533e-05 2.2935513e-05 -2.0593978e-06 9.6054855e-06 -16.63258 0 322400 -16.63258 -16.63258 4.9951817e-08 1.9246681e-08 8.2310404e-08 4.8298364e-08 -16.63258 0 322481 -16.63258 -16.63258 8.8746108e-09 1.2949914e-08 -1.0278087e-08 2.3952005e-08 -16.63258 0 Loop time of 1.06418 on 1 procs for 715 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6325098998 -16.6325801086 -16.6325801086 Force two-norm initial, final = 0.0435429 1.88085e-11 Force max component initial, final = 0.0409739 1.41487e-11 Final line search alpha, max atom move = 1 1.41487e-11 Iterations, force evaluations = 715 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89613 | 0.89613 | 0.89613 | 0.0 | 84.21 Neigh | 0.010606 | 0.010606 | 0.010606 | 0.0 | 1.00 Comm | 0.040907 | 0.040907 | 0.040907 | 0.0 | 3.84 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.07 Other | | 0.1156 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 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 : 322481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322481 -16.636186 -16.636186 -32.728279 11.048012 -6.0315899 -103.20126 -16.636186 0 322500 -16.636325 -16.636325 -0.4297414 -1.6445687 0.9550789 -0.59973437 -16.636325 0 322600 -16.636345 -16.636345 -0.035031123 -0.10918798 -0.079583858 0.083678466 -16.636345 0 322700 -16.636345 -16.636345 0.023883269 0.014275547 0.14200743 -0.084633165 -16.636345 0 322800 -16.636345 -16.636345 -0.0082697303 -0.028283245 -0.01579391 0.019267965 -16.636345 0 322900 -16.636345 -16.636345 -0.00037520034 -0.0033141567 -0.010088393 0.012276948 -16.636345 0 322972 -16.636345 -16.636345 -8.5597735e-06 -3.5362759e-05 -9.7018327e-06 1.9385271e-05 -16.636345 0 Loop time of 0.764867 on 1 procs for 491 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6361859379 -16.6363446223 -16.6363446223 Force two-norm initial, final = 0.0647398 4.66443e-08 Force max component initial, final = 0.0609536 2.08815e-08 Final line search alpha, max atom move = 1 2.08815e-08 Iterations, force evaluations = 491 981 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63822 | 0.63822 | 0.63822 | 0.0 | 83.44 Neigh | 0.012726 | 0.012726 | 0.012726 | 0.0 | 1.66 Comm | 0.029324 | 0.029324 | 0.029324 | 0.0 | 3.83 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.07 Other | | 0.08394 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322972 -16.641137 -16.641137 -44.485177 12.653359 -9.2293156 -136.87957 -16.641137 0 323000 -16.641403 -16.641403 5.2219597 0.76604904 8.6136038 6.2862262 -16.641403 0 323100 -16.641419 -16.641419 -0.32182558 -1.0017052 -1.2441084 1.2803369 -16.641419 0 323200 -16.641419 -16.641419 -0.2891902 0.55011875 -0.037905954 -1.3797834 -16.641419 0 323300 -16.641419 -16.641419 0.10797748 0.024810795 0.053260852 0.24586081 -16.641419 0 323400 -16.641419 -16.641419 0.0050524709 0.0052493188 0.0056300357 0.0042780582 -16.641419 0 323500 -16.641419 -16.641419 0.00054905588 0.0007033083 0.00067807391 0.00026578544 -16.641419 0 323600 -16.641419 -16.641419 9.2276128e-06 1.5828401e-05 1.2051692e-05 -1.9725428e-07 -16.641419 0 323678 -16.641419 -16.641419 -2.8225188e-10 -5.6279522e-09 2.5505737e-09 2.2306229e-09 -16.641419 0 Loop time of 1.12227 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 = -16.6411369096 -16.6414193805 -16.6414193805 Force two-norm initial, final = 0.0857713 2.83832e-10 Force max component initial, final = 0.0808283 5.54968e-11 Final line search alpha, max atom move = 0.5 2.77484e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94037 | 0.94037 | 0.94037 | 0.0 | 83.79 Neigh | 0.0098646 | 0.0098646 | 0.0098646 | 0.0 | 0.88 Comm | 0.043265 | 0.043265 | 0.043265 | 0.0 | 3.86 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.02 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.07 Other | | 0.1277 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62898 ave 62898 max 62898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62898 Ave neighs/atom = 542.224 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323678 -16.647378 -16.647378 -54.23146 14.919152 -10.659777 -166.95376 -16.647378 0 323700 -16.647769 -16.647769 -3.3832004 -8.6313849 12.066574 -13.58479 -16.647769 0 323800 -16.64781 -16.64781 0.28506586 -1.4736647 1.9100888 0.4187734 -16.64781 0 323900 -16.647811 -16.647811 -0.25083474 0.029279491 0.065167902 -0.8469516 -16.647811 0 324000 -16.647812 -16.647812 -0.062047061 0.41490693 -0.30170424 -0.29934387 -16.647812 0 324100 -16.647812 -16.647812 -0.02639529 0.0069654942 -0.028997728 -0.057153637 -16.647812 0 324156 -16.647812 -16.647812 7.2133536e-05 0.00031861471 -1.7284511e-05 -8.4929589e-05 -16.647812 0 Loop time of 0.720567 on 1 procs for 478 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.647377577 -16.6478116391 -16.6478116391 Force two-norm initial, final = 0.104669 3.64903e-07 Force max component initial, final = 0.0985599 1.88019e-07 Final line search alpha, max atom move = 0.5 9.40096e-08 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59797 | 0.59797 | 0.59797 | 0.0 | 82.99 Neigh | 0.016386 | 0.016386 | 0.016386 | 0.0 | 2.27 Comm | 0.028475 | 0.028475 | 0.028475 | 0.0 | 3.95 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.08 Other | | 0.07703 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62867 ave 62867 max 62867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62867 Ave neighs/atom = 541.957 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 : 324156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324156 -16.65489 -16.65489 -63.264784 16.999508 -12.164814 -194.62905 -16.65489 0 324200 -16.655464 -16.655464 -1.3070326 -2.1017736 -0.42497494 -1.3943492 -16.655464 0 324300 -16.65549 -16.65549 1.8884009 -0.15581495 1.7629065 4.0581112 -16.65549 0 324400 -16.655491 -16.655491 -0.91597627 -0.88339132 -0.006919705 -1.8576178 -16.655491 0 324500 -16.655491 -16.655491 0.20642717 0.49831945 0.013065713 0.10789636 -16.655491 0 324600 -16.655492 -16.655492 0.00084571136 -0.0034855038 0.00054658607 0.0054760518 -16.655492 0 324700 -16.655492 -16.655492 -2.2261932e-05 1.4275826e-05 -1.0089724e-05 -7.0971896e-05 -16.655492 0 324800 -16.655492 -16.655492 1.6580498e-08 -1.1407245e-07 1.3433778e-07 2.9476165e-08 -16.655492 0 324809 -16.655492 -16.655492 -2.0545324e-10 4.0711552e-09 9.0960055e-09 -1.378352e-08 -16.655492 0 Loop time of 0.988879 on 1 procs for 653 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6548896032 -16.6554915051 -16.6554915051 Force two-norm initial, final = 0.122075 2.38053e-11 Force max component initial, final = 0.114859 8.13437e-12 Final line search alpha, max atom move = 0.5 4.06718e-12 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82847 | 0.82847 | 0.82847 | 0.0 | 83.78 Neigh | 0.015313 | 0.015313 | 0.015313 | 0.0 | 1.55 Comm | 0.038268 | 0.038268 | 0.038268 | 0.0 | 3.87 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.08 Other | | 0.1058 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62916 ave 62916 max 62916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62916 Ave neighs/atom = 542.379 Neighbor list builds = 15 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 : 324809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324809 -16.663552 -16.663552 -71.531431 17.141547 -14.168205 -217.56763 -16.663552 0 324900 -16.664322 -16.664322 -1.374858 1.2915992 -3.8924955 -1.5236778 -16.664322 0 325000 -16.664323 -16.664323 0.11540282 0.1162202 -0.057767863 0.28775612 -16.664323 0 325100 -16.664323 -16.664323 0.0010029216 -0.0074322004 0.0022434932 0.0081974721 -16.664323 0 325169 -16.664323 -16.664323 -6.404971e-06 -0.00089820975 0.00061725423 0.00026174061 -16.664323 0 Loop time of 0.554089 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 = -16.6635521107 -16.6643233774 -16.6643233774 Force two-norm initial, final = 0.136493 1.40028e-06 Force max component initial, final = 0.128345 5.29585e-07 Final line search alpha, max atom move = 0.5 2.64793e-07 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45251 | 0.45251 | 0.45251 | 0.0 | 81.67 Neigh | 0.021632 | 0.021632 | 0.021632 | 0.0 | 3.90 Comm | 0.021684 | 0.021684 | 0.021684 | 0.0 | 3.91 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.07 Other | | 0.05781 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62932 ave 62932 max 62932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62932 Ave neighs/atom = 542.517 Neighbor list builds = 21 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 : 325169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325169 -16.673121 -16.673121 -76.646211 16.174168 -14.488365 -231.62444 -16.673121 0 325200 -16.67394 -16.67394 3.2794989 4.1641046 3.3741844 2.3002076 -16.67394 0 325300 -16.674014 -16.674014 -1.3455193 -0.76610829 -3.6132041 0.34275455 -16.674014 0 325400 -16.674016 -16.674016 0.24682786 0.54363703 0.58949975 -0.39265321 -16.674016 0 325500 -16.674016 -16.674016 0.059533994 -0.17932895 -0.058697927 0.41662886 -16.674016 0 325600 -16.674016 -16.674016 0.001560374 -0.00015283845 0.0015752875 0.003258673 -16.674016 0 325660 -16.674016 -16.674016 -6.9907682e-06 -7.530212e-06 -2.9161859e-06 -1.0525907e-05 -16.674016 0 Loop time of 0.756073 on 1 procs for 491 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6731205994 -16.6740157408 -16.6740157408 Force two-norm initial, final = 0.145367 1.40745e-08 Force max component initial, final = 0.136577 6.20689e-09 Final line search alpha, max atom move = 0.5 3.10344e-09 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62182 | 0.62182 | 0.62182 | 0.0 | 82.24 Neigh | 0.021602 | 0.021602 | 0.021602 | 0.0 | 2.86 Comm | 0.029884 | 0.029884 | 0.029884 | 0.0 | 3.95 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.08 Other | | 0.08202 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62986 ave 62986 max 62986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62986 Ave neighs/atom = 542.983 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 : 325660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325660 -16.683057 -16.683057 -77.125888 14.038824 -13.262249 -232.15424 -16.683057 0 325700 -16.68393 -16.68393 -8.2005704 1.325165 -25.988215 0.061338964 -16.68393 0 325800 -16.683972 -16.683972 -0.96879697 -0.44271495 -1.4443326 -1.0193434 -16.683972 0 325900 -16.683972 -16.683972 0.50404138 0.74129135 0.24572741 0.52510539 -16.683972 0 326000 -16.683972 -16.683972 0.10326502 0.40032033 -0.042134027 -0.048391251 -16.683972 0 326100 -16.683972 -16.683972 0.0003036161 0.00040189204 -0.00043910886 0.00094806511 -16.683972 0 326200 -16.683972 -16.683972 1.1599673e-07 7.7459515e-07 3.2330741e-07 -7.4991236e-07 -16.683972 0 326291 -16.683972 -16.683972 -4.34507e-10 8.4088318e-09 -4.0786692e-09 -5.6336837e-09 -16.683972 0 Loop time of 0.941107 on 1 procs for 631 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.683056751 -16.6839721205 -16.6839721205 Force two-norm initial, final = 0.145748 7.12754e-12 Force max component initial, final = 0.136827 4.95313e-12 Final line search alpha, max atom move = 1 4.95313e-12 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77947 | 0.77947 | 0.77947 | 0.0 | 82.82 Neigh | 0.023565 | 0.023565 | 0.023565 | 0.0 | 2.50 Comm | 0.036212 | 0.036212 | 0.036212 | 0.0 | 3.85 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.07 Other | | 0.101 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63090 ave 63090 max 63090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63090 Ave neighs/atom = 543.879 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 : 326291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326291 -16.692434 -16.692434 -71.741382 9.1944785 -11.174801 -213.24382 -16.692434 0 326300 -16.692999 -16.692999 -7.0143119 -136.19072 44.854648 70.293132 -16.692999 0 326400 -16.693209 -16.693209 -0.29257885 -0.36831943 -0.63929634 0.12987922 -16.693209 0 326500 -16.69321 -16.69321 0.095170017 -0.013388452 0.51631377 -0.21741527 -16.69321 0 326600 -16.69321 -16.69321 0.00095229576 0.007492919 -0.001454537 -0.0031814947 -16.69321 0 326700 -16.69321 -16.69321 3.0915252e-07 1.020491e-05 1.0404003e-05 -1.9681456e-05 -16.69321 0 326800 -16.69321 -16.69321 5.0007781e-07 -4.5068389e-08 3.4634708e-08 1.5106671e-06 -16.69321 0 326900 -16.69321 -16.69321 -2.0529911e-07 -1.9318808e-07 -2.1580465e-07 -2.0690462e-07 -16.69321 0 326955 -16.69321 -16.69321 3.4980147e-08 -1.5559467e-08 -2.7128512e-08 1.4762842e-07 -16.69321 0 Loop time of 1.02262 on 1 procs for 664 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6924342127 -16.6932099791 -16.6932099791 Force two-norm initial, final = 0.133822 1.22945e-10 Force max component initial, final = 0.125625 8.69769e-11 Final line search alpha, max atom move = 1 8.69769e-11 Iterations, force evaluations = 664 1327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85026 | 0.85026 | 0.85026 | 0.0 | 83.15 Neigh | 0.017296 | 0.017296 | 0.017296 | 0.0 | 1.69 Comm | 0.040098 | 0.040098 | 0.040098 | 0.0 | 3.92 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.08 Other | | 0.114 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 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 : 326955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326955 -16.699891 -16.699891 -56.721973 2.1627809 -7.0988664 -165.22983 -16.699891 0 327000 -16.700334 -16.700334 4.4877744 -5.1013051 10.92939 7.6352385 -16.700334 0 327100 -16.700353 -16.700353 -0.28543921 -2.4188191 0.8910283 0.6714732 -16.700353 0 327200 -16.700353 -16.700353 -0.036955863 -0.72591462 0.022348101 0.59269893 -16.700353 0 327300 -16.700353 -16.700353 -0.054680824 -0.21930385 0.003097716 0.052163663 -16.700353 0 327400 -16.700353 -16.700353 0.019328673 0.020550297 0.049501141 -0.012065419 -16.700353 0 327500 -16.700353 -16.700353 0.0031804269 0.0038552582 0.0014626755 0.0042233472 -16.700353 0 327513 -16.700353 -16.700353 0.011272933 0.01207076 0.0026402945 0.019107746 -16.700353 0 Loop time of 0.914779 on 1 procs for 558 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6998909051 -16.7003528884 -16.7003528884 Force two-norm initial, final = 0.103664 1.35658e-05 Force max component initial, final = 0.0973003 1.12529e-05 Final line search alpha, max atom move = 1 1.12529e-05 Iterations, force evaluations = 558 1115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75012 | 0.75012 | 0.75012 | 0.0 | 82.00 Neigh | 0.022896 | 0.022896 | 0.022896 | 0.0 | 2.50 Comm | 0.036579 | 0.036579 | 0.036579 | 0.0 | 4.00 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.09 Other | | 0.1042 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 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 : 327513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327513 -16.70385 -16.70385 -29.058812 -3.8854059 1.4369826 -84.728014 -16.70385 0 327600 -16.703968 -16.703968 -1.4095979 -1.2930867 -1.9531774 -0.9825297 -16.703968 0 327700 -16.703969 -16.703969 0.11608506 0.014867359 0.087186799 0.24620103 -16.703969 0 327800 -16.703969 -16.703969 -0.15447998 -0.16692892 -0.20172989 -0.094781145 -16.703969 0 327900 -16.703969 -16.703969 0.025567682 0.0047690397 0.035160987 0.036773019 -16.703969 0 328000 -16.703969 -16.703969 0.00072856759 0.0011768149 0.0012647254 -0.00025583749 -16.703969 0 328100 -16.703969 -16.703969 2.6356751e-06 8.3358601e-06 -5.7539225e-06 5.3250877e-06 -16.703969 0 328200 -16.703969 -16.703969 3.2730688e-08 -5.635152e-08 2.6872886e-08 1.276707e-07 -16.703969 0 328220 -16.703969 -16.703969 4.6272815e-10 4.3031606e-08 3.6563899e-08 -7.8207321e-08 -16.703969 0 Loop time of 1.0649 on 1 procs for 707 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.703849683 -16.703968564 -16.703968564 Force two-norm initial, final = 0.053232 5.69952e-11 Force max component initial, final = 0.0498796 4.60426e-11 Final line search alpha, max atom move = 1 4.60426e-11 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89164 | 0.89164 | 0.89164 | 0.0 | 83.73 Neigh | 0.012504 | 0.012504 | 0.012504 | 0.0 | 1.17 Comm | 0.041914 | 0.041914 | 0.041914 | 0.0 | 3.94 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.02 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.08 Other | | 0.1178 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63202 ave 63202 max 63202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63202 Ave neighs/atom = 544.845 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 : 328220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328220 -16.703262 -16.703262 5.5018436 -12.125922 11.122835 17.508618 -16.703262 0 328300 -16.703267 -16.703267 -0.0033541349 0.0045536898 0.0061369001 -0.020752994 -16.703267 0 328400 -16.703267 -16.703267 -0.0013356561 -0.0031211982 8.6637238e-05 -0.00097240736 -16.703267 0 328500 -16.703267 -16.703267 -0.00034733156 0.00023521421 9.1159159e-05 -0.001368368 -16.703267 0 328600 -16.703267 -16.703267 -1.3221656e-05 -2.824039e-05 1.9020883e-05 -3.0445462e-05 -16.703267 0 328628 -16.703267 -16.703267 -2.3700906e-05 6.2024203e-05 -0.0001612901 2.8163178e-05 -16.703267 0 Loop time of 0.657052 on 1 procs for 408 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7032623138 -16.703267452 -16.703267452 Force two-norm initial, final = 0.0146397 1.034e-07 Force max component initial, final = 0.0103059 9.49368e-08 Final line search alpha, max atom move = 1 9.49368e-08 Iterations, force evaluations = 408 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55208 | 0.55208 | 0.55208 | 0.0 | 84.02 Neigh | 0.002641 | 0.002641 | 0.002641 | 0.0 | 0.40 Comm | 0.025491 | 0.025491 | 0.025491 | 0.0 | 3.88 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.08 Other | | 0.07622 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63202 ave 63202 max 63202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63202 Ave neighs/atom = 544.845 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 : 328628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328628 -16.69838 -16.69838 38.937628 -21.265673 20.389498 117.68906 -16.69838 0 328700 -16.69859 -16.69859 0.72125753 1.6802273 0.73854925 -0.25500392 -16.69859 0 328800 -16.698592 -16.698592 -0.11841901 -0.12462643 -0.084216665 -0.14641393 -16.698592 0 328900 -16.698592 -16.698592 -0.078661431 -0.048397948 -0.18877267 0.0011863249 -16.698592 0 329000 -16.698592 -16.698592 -0.024356281 -0.060671173 -0.03291168 0.020514009 -16.698592 0 329100 -16.698592 -16.698592 0.0010290812 0.01249226 -0.014439948 0.0050349317 -16.698592 0 329119 -16.698592 -16.698592 0.0035507306 0.0059293991 0.004330571 0.00039222181 -16.698592 0 Loop time of 0.740677 on 1 procs for 491 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6983801138 -16.698591906 -16.698591906 Force two-norm initial, final = 0.0759444 4.88935e-06 Force max component initial, final = 0.0692756 3.49133e-06 Final line search alpha, max atom move = 1 3.49133e-06 Iterations, force evaluations = 491 981 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61818 | 0.61818 | 0.61818 | 0.0 | 83.46 Neigh | 0.011787 | 0.011787 | 0.011787 | 0.0 | 1.59 Comm | 0.029142 | 0.029142 | 0.029142 | 0.0 | 3.93 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.09 Other | | 0.08076 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 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 : 329119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329119 -16.69064 -16.69064 67.625508 -22.771716 27.587491 198.06075 -16.69064 0 329200 -16.69119 -16.69119 2.1672831 2.3443738 2.6721101 1.4853655 -16.69119 0 329300 -16.691192 -16.691192 0.18676809 -0.48805556 0.21775961 0.83060023 -16.691192 0 329400 -16.691192 -16.691192 0.026424284 0.0021816368 0.040364982 0.036726232 -16.691192 0 329469 -16.691192 -16.691192 -7.6865573e-05 0.00013486025 0.00026214057 -0.00062759754 -16.691192 0 Loop time of 0.547169 on 1 procs for 350 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 = -16.6906398456 -16.6911918848 -16.6911918848 Force two-norm initial, final = 0.125831 1.03947e-06 Force max component initial, final = 0.116606 3.69466e-07 Final line search alpha, max atom move = 1 3.69466e-07 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45085 | 0.45085 | 0.45085 | 0.0 | 82.40 Neigh | 0.013913 | 0.013913 | 0.013913 | 0.0 | 2.54 Comm | 0.021417 | 0.021417 | 0.021417 | 0.0 | 3.91 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.07 Other | | 0.06051 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63098 ave 63098 max 63098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63098 Ave neighs/atom = 543.948 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 : 329469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329469 -16.681729 -16.681729 79.848846 -26.684105 29.107317 237.12333 -16.681729 0 329500 -16.682458 -16.682458 6.1167365 6.4305801 4.3919068 7.5277224 -16.682458 0 329600 -16.682502 -16.682502 2.2426839 1.1535817 2.3675235 3.2069465 -16.682502 0 329700 -16.682502 -16.682502 -0.066854443 -0.12331298 -0.20651435 0.129264 -16.682502 0 329800 -16.682502 -16.682502 -0.050981822 -0.14901818 -0.030328392 0.026401102 -16.682502 0 329900 -16.682502 -16.682502 0.0030157059 0.0029629412 4.540079e-05 0.0060387757 -16.682502 0 330000 -16.682502 -16.682502 -0.0014795735 -0.0016968798 -0.0018370883 -0.00090475222 -16.682502 0 330100 -16.682502 -16.682502 0.00071399749 0.00074001583 0.00086752532 0.00053445133 -16.682502 0 330200 -16.682502 -16.682502 -3.9957039e-05 -6.1583536e-05 -6.3988064e-05 5.7004844e-06 -16.682502 0 330300 -16.682502 -16.682502 -2.7888244e-06 3.7244335e-06 3.6837043e-06 -1.5774611e-05 -16.682502 0 330400 -16.682502 -16.682502 8.9005912e-07 1.0092136e-06 1.0344774e-06 6.2648638e-07 -16.682502 0 330496 -16.682502 -16.682502 1.8165225e-10 -1.4529189e-08 -1.3942618e-08 2.9016764e-08 -16.682502 0 Loop time of 1.52019 on 1 procs for 1027 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6817288102 -16.6825018513 -16.6825018513 Force two-norm initial, final = 0.150355 2.32552e-11 Force max component initial, final = 0.139648 1.70876e-11 Final line search alpha, max atom move = 1 1.70876e-11 Iterations, force evaluations = 1027 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2786 | 1.2786 | 1.2786 | 0.0 | 84.11 Neigh | 0.019525 | 0.019525 | 0.019525 | 0.0 | 1.28 Comm | 0.058477 | 0.058477 | 0.058477 | 0.0 | 3.85 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.02 Modify | 0.0011234 | 0.0011234 | 0.0011234 | 0.0 | 0.07 Other | | 0.1622 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63098 ave 63098 max 63098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63098 Ave neighs/atom = 543.948 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 : 330496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330496 -16.676835 -16.676835 48.82222 10.865253 -7.7201417 143.32155 -16.676835 0 330500 -16.67696 -16.67696 -145.17219 -211.72317 -211.58846 -12.204935 -16.67696 0 330600 -16.677125 -16.677125 0.14899155 -0.091362865 -0.004975646 0.54331315 -16.677125 0 330700 -16.677125 -16.677125 -0.002016981 -0.018973252 0.025628779 -0.01270647 -16.677125 0 330800 -16.677125 -16.677125 -1.1752048e-05 -0.0045742699 0.0017644897 0.002774524 -16.677125 0 330861 -16.677125 -16.677125 3.8799927e-07 -1.8716274e-05 -1.9235884e-05 3.9116156e-05 -16.677125 0 Loop time of 0.549218 on 1 procs for 365 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6768346414 -16.6771248857 -16.6771248857 Force two-norm initial, final = 0.0900821 6.75708e-08 Force max component initial, final = 0.0844381 2.30447e-08 Final line search alpha, max atom move = 0.5 1.15223e-08 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4579 | 0.4579 | 0.4579 | 0.0 | 83.37 Neigh | 0.010682 | 0.010682 | 0.010682 | 0.0 | 1.94 Comm | 0.021177 | 0.021177 | 0.021177 | 0.0 | 3.86 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.08 Other | | 0.0589 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63098 ave 63098 max 63098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63098 Ave neighs/atom = 543.948 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330861 -16.667141 -16.667141 84.275824 -26.40607 23.356931 255.87661 -16.667141 0 330900 -16.667985 -16.667985 3.4849971 1.3745217 2.2483199 6.8321497 -16.667985 0 331000 -16.668019 -16.668019 -0.36055296 -0.1444293 -0.59282608 -0.34440349 -16.668019 0 331100 -16.668019 -16.668019 1.5814467e-05 0.033096215 -0.0024206607 -0.030628111 -16.668019 0 331200 -16.668019 -16.668019 -0.006309928 0.00010968245 -0.0046569929 -0.014382474 -16.668019 0 331300 -16.668019 -16.668019 -0.00020207072 -0.00050158242 -0.00014843944 4.3809705e-05 -16.668019 0 331400 -16.668019 -16.668019 4.6663537e-06 9.488782e-06 2.1421894e-06 2.3680896e-06 -16.668019 0 331443 -16.668019 -16.668019 6.470343e-08 7.8242838e-08 9.0004e-08 2.5863453e-08 -16.668019 0 Loop time of 0.879935 on 1 procs for 582 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6671412844 -16.6680192105 -16.6680192105 Force two-norm initial, final = 0.161527 7.26421e-11 Force max component initial, final = 0.150787 5.30581e-11 Final line search alpha, max atom move = 1 5.30581e-11 Iterations, force evaluations = 582 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73905 | 0.73905 | 0.73905 | 0.0 | 83.99 Neigh | 0.010102 | 0.010102 | 0.010102 | 0.0 | 1.15 Comm | 0.03399 | 0.03399 | 0.03399 | 0.0 | 3.86 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.03 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.08 Other | | 0.09587 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 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 : 331443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331443 -16.658971 -16.658971 78.863977 -23.668815 21.077174 239.18357 -16.658971 0 331500 -16.659706 -16.659706 6.5796361 7.5261974 -0.56404155 12.776753 -16.659706 0 331600 -16.659722 -16.659722 0.61569637 -0.53411077 1.2385151 1.1426848 -16.659722 0 331700 -16.659722 -16.659722 0.033198679 -0.018383085 0.069414757 0.048564367 -16.659722 0 331800 -16.659722 -16.659722 0.0001127064 0.00015478894 -0.00093511144 0.0011184417 -16.659722 0 331900 -16.659722 -16.659722 -0.0043001068 -0.0047136847 0.0046404415 -0.012827077 -16.659722 0 332000 -16.659722 -16.659722 -0.00030373395 -0.0013304386 0.0020176865 -0.0015984498 -16.659722 0 332005 -16.659722 -16.659722 0.00077589504 -0.00096397017 0.00018555725 0.003106098 -16.659722 0 Loop time of 0.863394 on 1 procs for 562 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6589709902 -16.6597218068 -16.6597218068 Force two-norm initial, final = 0.15063 2.00194e-06 Force max component initial, final = 0.14101 1.83112e-06 Final line search alpha, max atom move = 1 1.83112e-06 Iterations, force evaluations = 562 1123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71605 | 0.71605 | 0.71605 | 0.0 | 82.93 Neigh | 0.019576 | 0.019576 | 0.019576 | 0.0 | 2.27 Comm | 0.033356 | 0.033356 | 0.033356 | 0.0 | 3.86 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.07 Other | | 0.09363 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63066 ave 63066 max 63066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63066 Ave neighs/atom = 543.672 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 : 332005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332005 -16.651968 -16.651968 68.429254 -21.090269 18.170106 208.20793 -16.651968 0 332100 -16.652539 -16.652539 -0.7289557 -0.18036358 -1.7963509 -0.21015257 -16.652539 0 332200 -16.65254 -16.65254 0.051701596 0.56557288 -0.20811745 -0.20235064 -16.65254 0 332300 -16.65254 -16.65254 0.017406103 0.035550229 -0.0027459494 0.019414031 -16.65254 0 332400 -16.65254 -16.65254 -0.002498723 -0.0025444464 -0.003961421 -0.00099030158 -16.65254 0 332500 -16.65254 -16.65254 8.7678849e-05 0.00090217946 -1.5597233e-05 -0.00062354568 -16.65254 0 332519 -16.65254 -16.65254 -7.866968e-05 -6.9054342e-05 -3.6361723e-05 -0.00013059298 -16.65254 0 Loop time of 0.817425 on 1 procs for 514 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6519675654 -16.6525401094 -16.6525401094 Force two-norm initial, final = 0.131084 9.30597e-08 Force max component initial, final = 0.122798 7.70201e-08 Final line search alpha, max atom move = 1 7.70201e-08 Iterations, force evaluations = 514 1027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68104 | 0.68104 | 0.68104 | 0.0 | 83.32 Neigh | 0.012412 | 0.012412 | 0.012412 | 0.0 | 1.52 Comm | 0.032358 | 0.032358 | 0.032358 | 0.0 | 3.96 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.09 Other | | 0.09077 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62978 ave 62978 max 62978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62978 Ave neighs/atom = 542.914 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332519 -16.646227 -16.646227 55.702231 -19.354675 14.336143 172.12522 -16.646227 0 332600 -16.64662 -16.64662 0.20277714 -0.068183797 0.51559525 0.16091996 -16.64662 0 332700 -16.646622 -16.646622 -0.10157398 -0.053119948 -0.13723619 -0.11436579 -16.646622 0 332800 -16.646622 -16.646622 -0.019998826 -0.035643836 0.0010373561 -0.025389998 -16.646622 0 332900 -16.646622 -16.646622 -0.0001195351 0.0011710745 -0.00065439177 -0.00087528804 -16.646622 0 333000 -16.646622 -16.646622 -0.00078945805 0.00028544726 -0.00072004621 -0.0019337752 -16.646622 0 333100 -16.646622 -16.646622 -0.00079613653 -0.00090845387 -0.00061337295 -0.00086658276 -16.646622 0 333200 -16.646622 -16.646622 -6.3502967e-05 -9.4231237e-05 -0.00011116795 1.4890288e-05 -16.646622 0 333207 -16.646622 -16.646622 -8.4903844e-06 -7.3782347e-05 -5.4403834e-05 0.00010271503 -16.646622 0 Loop time of 1.09505 on 1 procs for 688 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6462271943 -16.6466215139 -16.6466215139 Force two-norm initial, final = 0.108391 9.41903e-08 Force max component initial, final = 0.101553 6.06008e-08 Final line search alpha, max atom move = 1 6.06008e-08 Iterations, force evaluations = 688 1375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91623 | 0.91623 | 0.91623 | 0.0 | 83.67 Neigh | 0.013313 | 0.013313 | 0.013313 | 0.0 | 1.22 Comm | 0.041396 | 0.041396 | 0.041396 | 0.0 | 3.78 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.07 Other | | 0.1232 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333207 -16.641776 -16.641776 44.257935 -15.107733 11.478471 136.40307 -16.641776 0 333300 -16.64202 -16.64202 -0.29696669 -2.2260295 1.5373426 -0.20221318 -16.64202 0 333400 -16.64202 -16.64202 -0.0096331802 -0.036495142 -0.035075564 0.042671165 -16.64202 0 333500 -16.64202 -16.64202 -0.0021533516 0.0083795476 -0.0023734712 -0.012466131 -16.64202 0 333600 -16.64202 -16.64202 0.0032868021 0.0098516639 0.010964732 -0.010955989 -16.64202 0 333629 -16.64202 -16.64202 -5.3511219e-06 -3.8169096e-05 -3.0911606e-05 5.3027337e-05 -16.64202 0 Loop time of 0.620515 on 1 procs for 422 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6417762506 -16.6420202989 -16.6420202989 Force two-norm initial, final = 0.0857029 4.96897e-08 Force max component initial, final = 0.0805019 3.12953e-08 Final line search alpha, max atom move = 1 3.12953e-08 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5196 | 0.5196 | 0.5196 | 0.0 | 83.74 Neigh | 0.00981 | 0.00981 | 0.00981 | 0.0 | 1.58 Comm | 0.024193 | 0.024193 | 0.024193 | 0.0 | 3.90 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.08 Other | | 0.06633 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333629 -16.63861 -16.63861 30.045738 -12.576017 7.6755034 95.037727 -16.63861 0 333700 -16.638731 -16.638731 -1.934964 -2.2898428 -3.3835097 -0.13153961 -16.638731 0 333800 -16.638733 -16.638733 1.0286339 0.059731322 1.1380735 1.8880967 -16.638733 0 333900 -16.638733 -16.638733 -0.29562658 -0.52833656 0.34950362 -0.70804679 -16.638733 0 334000 -16.638734 -16.638734 -0.16323605 -0.13255158 -0.11040998 -0.24674658 -16.638734 0 334100 -16.638734 -16.638734 -0.0013091693 -0.0028421022 -0.00039032768 -0.00069507795 -16.638734 0 334200 -16.638734 -16.638734 -5.4968794e-07 1.6014114e-06 -3.5302608e-06 2.7978563e-07 -16.638734 0 334300 -16.638734 -16.638734 -2.3576133e-09 1.3608721e-09 -8.2323927e-09 -2.0131932e-10 -16.638734 0 334323 -16.638734 -16.638734 8.3291456e-10 -3.8424498e-09 5.0355427e-09 1.3056508e-09 -16.638734 0 Loop time of 0.998069 on 1 procs for 694 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6386100028 -16.6387335064 -16.6387335064 Force two-norm initial, final = 0.0599254 4.96851e-12 Force max component initial, final = 0.0561029 2.97306e-12 Final line search alpha, max atom move = 1 2.97306e-12 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84657 | 0.84657 | 0.84657 | 0.0 | 84.82 Neigh | 0.0062058 | 0.0062058 | 0.0062058 | 0.0 | 0.62 Comm | 0.038143 | 0.038143 | 0.038143 | 0.0 | 3.82 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.08 Other | | 0.1061 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334323 -16.636714 -16.636714 19.260968 -5.3022925 5.0184795 58.066717 -16.636714 0 334400 -16.63676 -16.63676 0.74056011 -0.83011464 1.5545082 1.4972868 -16.63676 0 334500 -16.63676 -16.63676 -0.088782994 -0.11426841 -0.015078864 -0.13700171 -16.63676 0 334600 -16.63676 -16.63676 -0.00040811208 -0.00027084282 -0.00046293588 -0.00049055753 -16.63676 0 334700 -16.63676 -16.63676 5.5727232e-05 7.398691e-05 0.00012313486 -2.9940073e-05 -16.63676 0 334800 -16.63676 -16.63676 1.6391151e-06 -4.898585e-05 4.0616024e-05 1.3287171e-05 -16.63676 0 334900 -16.63676 -16.63676 1.3160994e-05 2.8570516e-05 -4.8250133e-06 1.573748e-05 -16.63676 0 335000 -16.63676 -16.63676 -6.916709e-06 3.6134674e-06 -1.4869005e-05 -9.49459e-06 -16.63676 0 335050 -16.63676 -16.63676 -1.4977708e-07 -9.00879e-08 -1.0058355e-07 -2.5865981e-07 -16.63676 0 Loop time of 1.11782 on 1 procs for 727 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6367140406 -16.6367597895 -16.6367597895 Force two-norm initial, final = 0.0364153 2.50105e-09 Force max component initial, final = 0.034284 6.17653e-10 Final line search alpha, max atom move = 0.5 3.08826e-10 Iterations, force evaluations = 727 1451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94662 | 0.94662 | 0.94662 | 0.0 | 84.68 Neigh | 0.0042348 | 0.0042348 | 0.0042348 | 0.0 | 0.38 Comm | 0.042634 | 0.042634 | 0.042634 | 0.0 | 3.81 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.08 Other | | 0.1233 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 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 : 335050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335050 -16.636073 -16.636073 6.5168698 -2.381978 2.0908317 19.841756 -16.636073 0 335100 -16.636078 -16.636078 0.029075415 0.24042806 -0.093709742 -0.059492071 -16.636078 0 335200 -16.636078 -16.636078 -0.010445627 -0.013207374 -0.0054735364 -0.01265597 -16.636078 0 335300 -16.636078 -16.636078 -0.00018923847 -2.4688063e-05 -0.00034339923 -0.00019962813 -16.636078 0 335400 -16.636078 -16.636078 -9.4107231e-07 -9.8972403e-07 -8.2120762e-07 -1.0122853e-06 -16.636078 0 335500 -16.636078 -16.636078 -4.6496154e-08 3.2784836e-09 -7.7345529e-08 -6.5421418e-08 -16.636078 0 335600 -16.636078 -16.636078 1.257399e-08 1.8315782e-08 2.668927e-09 1.6737261e-08 -16.636078 0 335700 -16.636078 -16.636078 1.1508332e-09 1.3596432e-09 4.1470072e-10 1.6781557e-09 -16.636078 0 335738 -16.636078 -16.636078 -2.3577893e-10 -2.0710056e-10 -1.6595257e-10 -3.3428366e-10 -16.636078 0 Loop time of 1.03139 on 1 procs for 688 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6360727032 -16.6360781759 -16.6360781759 Force two-norm initial, final = 0.0124993 3.22638e-13 Force max component initial, final = 0.0117164 1.97392e-13 Final line search alpha, max atom move = 1 1.97392e-13 Iterations, force evaluations = 688 1375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87821 | 0.87821 | 0.87821 | 0.0 | 85.15 Neigh | 0.0019689 | 0.0019689 | 0.0019689 | 0.0 | 0.19 Comm | 0.038749 | 0.038749 | 0.038749 | 0.0 | 3.76 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.08 Other | | 0.1115 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 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 : 335738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335738 -16.636687 -16.636687 -5.9325912 1.7591968 -1.5776222 -17.979348 -16.636687 0 335800 -16.636692 -16.636692 -0.78081808 -1.0968324 -0.01934398 -1.2262778 -16.636692 0 335900 -16.636692 -16.636692 -0.028936559 -0.035910927 -0.043243422 -0.0076553294 -16.636692 0 336000 -16.636692 -16.636692 -0.0059352739 -0.0014907933 -0.0047652005 -0.011549828 -16.636692 0 336100 -16.636692 -16.636692 -0.00045866075 -0.001862198 -0.0036529357 0.0041391514 -16.636692 0 336200 -16.636692 -16.636692 -8.4307873e-05 -4.8534788e-05 -0.00010833258 -9.6056251e-05 -16.636692 0 336300 -16.636692 -16.636692 -6.1536346e-06 3.6168654e-06 8.1082505e-07 -2.2888594e-05 -16.636692 0 336400 -16.636692 -16.636692 -4.6789428e-08 -8.9843373e-08 -4.7322429e-08 -3.2024805e-09 -16.636692 0 336452 -16.636692 -16.636692 -1.7809053e-08 -1.6214417e-08 -1.6934723e-08 -2.0278019e-08 -16.636692 0 Loop time of 1.10718 on 1 procs for 714 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6366874889 -16.6366917693 -16.6366917693 Force two-norm initial, final = 0.0112349 1.89077e-11 Force max component initial, final = 0.0106171 1.19744e-11 Final line search alpha, max atom move = 1 1.19744e-11 Iterations, force evaluations = 714 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94074 | 0.94074 | 0.94074 | 0.0 | 84.97 Neigh | 0.002007 | 0.002007 | 0.002007 | 0.0 | 0.18 Comm | 0.04175 | 0.04175 | 0.04175 | 0.0 | 3.77 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.02 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.08 Other | | 0.1216 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 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 : 336452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336452 -16.638558 -16.638558 -16.460913 7.1105168 -4.2171522 -52.276105 -16.638558 0 336500 -16.638597 -16.638597 1.0684418 1.4522795 1.0541351 0.69891085 -16.638597 0 336600 -16.638598 -16.638598 0.046247339 0.18162186 -0.078969337 0.03608949 -16.638598 0 336700 -16.638598 -16.638598 0.011263952 -0.0068318539 0.042233269 -0.0016095591 -16.638598 0 336800 -16.638598 -16.638598 0.00070788098 7.8710746e-05 0.00081452619 0.001230406 -16.638598 0 336807 -16.638598 -16.638598 0.00069308214 0.00074002215 0.00074679401 0.00059243028 -16.638598 0 Loop time of 0.538495 on 1 procs for 355 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 = -16.6385580905 -16.6385980516 -16.6385980516 Force two-norm initial, final = 0.0329624 7.44381e-07 Force max component initial, final = 0.0308687 4.40936e-07 Final line search alpha, max atom move = 1 4.40936e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45279 | 0.45279 | 0.45279 | 0.0 | 84.08 Neigh | 0.0060377 | 0.0060377 | 0.0060377 | 0.0 | 1.12 Comm | 0.020957 | 0.020957 | 0.020957 | 0.0 | 3.89 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.08 Other | | 0.05814 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336807 -16.641695 -16.641695 -28.517961 10.23373 -7.8081581 -87.979454 -16.641695 0 336900 -16.641808 -16.641808 0.018496019 0.0055226766 -0.040334421 0.090299802 -16.641808 0 337000 -16.641808 -16.641808 0.0092429374 -0.022759477 0.076380329 -0.02589204 -16.641808 0 337100 -16.641808 -16.641808 0.016990336 0.021076297 0.01359286 0.016301852 -16.641808 0 337200 -16.641808 -16.641808 -0.0019862524 -0.0016997579 -0.0024288224 -0.001830177 -16.641808 0 337300 -16.641808 -16.641808 -0.00023427265 -0.00018622218 -0.00029442605 -0.00022216974 -16.641808 0 337400 -16.641808 -16.641808 -8.7943032e-08 1.3178992e-07 -3.0767716e-07 -8.7941851e-08 -16.641808 0 337500 -16.641808 -16.641808 2.0187515e-09 1.3787955e-08 -8.1097748e-09 3.7807473e-10 -16.641808 0 337525 -16.641808 -16.641808 -2.1251291e-08 -3.9107609e-08 1.9284084e-08 -4.3930347e-08 -16.641808 0 Loop time of 1.11928 on 1 procs for 718 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6416946277 -16.641807879 -16.641807879 Force two-norm initial, final = 0.0553194 3.68442e-11 Force max component initial, final = 0.051946 2.5938e-11 Final line search alpha, max atom move = 1 2.5938e-11 Iterations, force evaluations = 718 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94419 | 0.94419 | 0.94419 | 0.0 | 84.36 Neigh | 0.0079618 | 0.0079618 | 0.0079618 | 0.0 | 0.71 Comm | 0.043238 | 0.043238 | 0.043238 | 0.0 | 3.86 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.08 Other | | 0.1228 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 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 : 337525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337525 -16.646112 -16.646112 -38.862467 13.334541 -9.8208158 -120.10113 -16.646112 0 337600 -16.64633 -16.64633 1.6504398 0.046506555 -0.32421058 5.2290234 -16.64633 0 337700 -16.646331 -16.646331 0.0042601686 0.065337952 -0.13582497 0.083267526 -16.646331 0 337800 -16.646331 -16.646331 0.003535808 0.0028808715 0.027647966 -0.019921413 -16.646331 0 337892 -16.646331 -16.646331 4.7729219e-06 -1.5315156e-06 1.7163467e-05 -1.3131854e-06 -16.646331 0 Loop time of 0.540119 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 = -16.6461115607 -16.6463309788 -16.6463309788 Force two-norm initial, final = 0.0755366 4.81991e-07 Force max component initial, final = 0.0708994 1.07166e-07 Final line search alpha, max atom move = 0.5 5.35831e-08 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45542 | 0.45542 | 0.45542 | 0.0 | 84.32 Neigh | 0.0071166 | 0.0071166 | 0.0071166 | 0.0 | 1.32 Comm | 0.02035 | 0.02035 | 0.02035 | 0.0 | 3.77 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.07 Other | | 0.05677 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337892 -16.651819 -16.651819 -49.668453 15.317474 -12.702338 -151.62049 -16.651819 0 337900 -16.652061 -16.652061 -4.9778661 -8.1850415 5.6029483 -12.351505 -16.652061 0 338000 -16.652173 -16.652173 -0.98322557 1.7745667 -0.4076156 -4.3166278 -16.652173 0 338100 -16.652174 -16.652174 0.76112433 1.2750455 0.66173033 0.34659712 -16.652174 0 338200 -16.652174 -16.652174 0.077031701 0.29912165 -0.29018758 0.22216103 -16.652174 0 338300 -16.652174 -16.652174 -0.025234641 -0.033167564 -0.01756218 -0.024974179 -16.652174 0 338400 -16.652174 -16.652174 0.00021359298 0.00011050172 0.00030364458 0.00022663263 -16.652174 0 338426 -16.652174 -16.652174 3.0186758e-06 3.663396e-06 4.882229e-06 5.1040239e-07 -16.652174 0 Loop time of 0.86802 on 1 procs for 534 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6518190101 -16.6521741132 -16.6521741132 Force two-norm initial, final = 0.095308 6.38031e-09 Force max component initial, final = 0.0894845 2.88064e-09 Final line search alpha, max atom move = 1 2.88064e-09 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72289 | 0.72289 | 0.72289 | 0.0 | 83.28 Neigh | 0.013718 | 0.013718 | 0.013718 | 0.0 | 1.58 Comm | 0.034283 | 0.034283 | 0.034283 | 0.0 | 3.95 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.08 Other | | 0.09624 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62898 ave 62898 max 62898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62898 Ave neighs/atom = 542.224 Neighbor list builds = 13 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 : 338426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338426 -16.658777 -16.658777 -58.698722 18.492088 -15.191177 -179.39708 -16.658777 0 338500 -16.659283 -16.659283 -1.8190906 -3.6199434 0.84840876 -2.6857372 -16.659283 0 338600 -16.659286 -16.659286 0.063134611 0.023755135 0.17161971 -0.0059710146 -16.659286 0 338700 -16.659286 -16.659286 0.0082293922 0.0017516314 0.0099866603 0.012949885 -16.659286 0 338800 -16.659286 -16.659286 -0.0008057608 -0.00092706074 -0.0011734231 -0.0003167986 -16.659286 0 338900 -16.659286 -16.659286 -0.00016464319 0.00054159879 2.6220325e-05 -0.0010617487 -16.659286 0 339000 -16.659286 -16.659286 -0.00020244748 -0.00056762088 9.298261e-05 -0.00013270418 -16.659286 0 339100 -16.659286 -16.659286 -1.7094502e-05 -1.8721344e-05 -1.7924727e-05 -1.4637436e-05 -16.659286 0 339200 -16.659286 -16.659286 -2.2049089e-07 5.7730539e-06 3.3425492e-06 -9.7770758e-06 -16.659286 0 Loop time of 1.24606 on 1 procs for 774 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 = -16.6587767163 -16.6592859719 -16.6592859719 Force two-norm initial, final = 0.112874 7.20997e-09 Force max component initial, final = 0.105846 5.76867e-09 Final line search alpha, max atom move = 1 5.76867e-09 Iterations, force evaluations = 774 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0363 | 1.0363 | 1.0363 | 0.0 | 83.17 Neigh | 0.02368 | 0.02368 | 0.02368 | 0.0 | 1.90 Comm | 0.048144 | 0.048144 | 0.048144 | 0.0 | 3.86 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.02 Modify | 0.00096345 | 0.00096345 | 0.00096345 | 0.0 | 0.08 Other | | 0.1367 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 Neighbor list builds = 19 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339200 -16.666861 -16.666861 -65.989505 20.191509 -16.752599 -201.40743 -16.666861 0 339300 -16.66752 -16.66752 -0.16962218 1.8966971 -0.47489 -1.9306736 -16.66752 0 339400 -16.667521 -16.667521 0.091785983 -1.2871686 0.48182097 1.0807055 -16.667521 0 339500 -16.667521 -16.667521 0.64552988 0.50476625 0.5278545 0.90396888 -16.667521 0 339600 -16.667521 -16.667521 -0.00012802155 0.00027012096 -0.00044058535 -0.00021360027 -16.667521 0 339700 -16.667521 -16.667521 6.4469354e-05 8.5297158e-05 -4.0432715e-06 0.00011215418 -16.667521 0 339800 -16.667521 -16.667521 5.1258965e-08 -3.5320403e-06 1.2242293e-06 2.4615879e-06 -16.667521 0 339900 -16.667521 -16.667521 -1.4561337e-06 -8.3277851e-07 -2.5154734e-06 -1.0201492e-06 -16.667521 0 340000 -16.667521 -16.667521 -5.0341567e-07 -3.278216e-07 -5.5228988e-07 -6.3013552e-07 -16.667521 0 340068 -16.667521 -16.667521 -1.9390133e-08 -1.0666256e-08 -2.6388352e-08 -2.1115792e-08 -16.667521 0 Loop time of 1.38001 on 1 procs for 868 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6668605167 -16.6675214819 -16.6675214819 Force two-norm initial, final = 0.126819 2.48604e-11 Force max component initial, final = 0.11879 1.55584e-11 Final line search alpha, max atom move = 1 1.55584e-11 Iterations, force evaluations = 868 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1586 | 1.1586 | 1.1586 | 0.0 | 83.95 Neigh | 0.017502 | 0.017502 | 0.017502 | 0.0 | 1.27 Comm | 0.052412 | 0.052412 | 0.052412 | 0.0 | 3.80 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.02 Modify | 0.001081 | 0.001081 | 0.001081 | 0.0 | 0.08 Other | | 0.1502 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62915 ave 62915 max 62915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62915 Ave neighs/atom = 542.371 Neighbor list builds = 17 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 : 340068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340068 -16.675802 -16.675802 -71.818399 20.370498 -17.782691 -218.043 -16.675802 0 340100 -16.676517 -16.676517 -26.351517 -7.0722766 -42.707647 -29.274629 -16.676517 0 340200 -16.676581 -16.676581 0.30476282 -0.4584282 0.74760557 0.62511109 -16.676581 0 340300 -16.676582 -16.676582 0.025745979 0.0068998974 0.065029245 0.0053087962 -16.676582 0 340362 -16.676582 -16.676582 -0.011535438 -0.018523406 -0.0077607936 -0.0083221161 -16.676582 0 Loop time of 0.892836 on 1 procs for 294 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 = -16.6758020757 -16.6765815573 -16.6765815573 Force two-norm initial, final = 0.137166 1.28324e-05 Force max component initial, final = 0.12855 1.09149e-05 Final line search alpha, max atom move = 1 1.09149e-05 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70936 | 0.70936 | 0.70936 | 0.0 | 79.45 Neigh | 0.03883 | 0.03883 | 0.03883 | 0.0 | 4.35 Comm | 0.035062 | 0.035062 | 0.035062 | 0.0 | 3.93 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.04 Other | | 0.1091 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 Neighbor list builds = 25 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340362 -16.68507 -16.68507 -74.350438 18.141961 -21.896358 -219.29692 -16.68507 0 340400 -16.685817 -16.685817 0.17358768 -2.2200823 -0.9230261 3.6638714 -16.685817 0 340500 -16.685871 -16.685871 -2.2502429 -0.80490018 -0.65431357 -5.2915151 -16.685871 0 340600 -16.685872 -16.685872 -0.013026837 0.27766669 0.59268507 -0.90943227 -16.685872 0 340700 -16.685872 -16.685872 -0.20644269 -0.12052738 -0.43493141 -0.063869283 -16.685872 0 340800 -16.685872 -16.685872 0.004406413 0.029775179 -0.062628188 0.046072248 -16.685872 0 340900 -16.685872 -16.685872 0.0002208807 0.00017535885 0.00054959476 -6.2311526e-05 -16.685872 0 341000 -16.685872 -16.685872 2.421248e-05 1.7136344e-05 2.9291126e-05 2.620997e-05 -16.685872 0 341100 -16.685872 -16.685872 1.6850426e-06 1.7125049e-06 1.3819894e-06 1.9606334e-06 -16.685872 0 341200 -16.685872 -16.685872 3.9507896e-08 -1.0106895e-06 -5.2274254e-07 1.6519557e-06 -16.685872 0 341300 -16.685872 -16.685872 -2.0346115e-08 -1.2576837e-08 -3.6533532e-08 -1.1927977e-08 -16.685872 0 341373 -16.685872 -16.685872 6.225566e-10 9.6719139e-10 2.8169697e-09 -1.9164913e-09 -16.685872 0 Loop time of 3.45091 on 1 procs for 1011 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 = -16.6850704712 -16.6858724329 -16.6858724329 Force two-norm initial, final = 0.138161 2.353e-12 Force max component initial, final = 0.129235 1.6595e-12 Final line search alpha, max atom move = 1 1.6595e-12 Iterations, force evaluations = 1011 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8421 | 2.8421 | 2.8421 | 0.0 | 82.36 Neigh | 0.071238 | 0.071238 | 0.071238 | 0.0 | 2.06 Comm | 0.18102 | 0.18102 | 0.18102 | 0.0 | 5.25 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.01 Modify | 0.0013211 | 0.0013211 | 0.0013211 | 0.0 | 0.04 Other | | 0.3549 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 Neighbor list builds = 21 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 : 341373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341373 -16.693732 -16.693732 -66.319348 17.228883 -19.166744 -197.02018 -16.693732 0 341400 -16.694345 -16.694345 -3.0592099 -1.0247277 -12.271948 4.119046 -16.694345 0 341500 -16.694396 -16.694396 -0.11410773 0.90873424 1.0469521 -2.2980096 -16.694396 0 341600 -16.694397 -16.694397 0.33433908 0.41674314 0.64794007 -0.061665972 -16.694397 0 341700 -16.694397 -16.694397 -0.019261691 0.047964338 0.19887895 -0.30462835 -16.694397 0 341800 -16.694397 -16.694397 0.011233485 0.01370851 -0.028954832 0.048946776 -16.694397 0 341900 -16.694397 -16.694397 9.2517088e-05 0.00017520352 6.4629619e-05 3.7718128e-05 -16.694397 0 342000 -16.694397 -16.694397 8.0820596e-08 -1.5467281e-07 5.4432856e-08 3.4270174e-07 -16.694397 0 342041 -16.694397 -16.694397 8.9500043e-08 1.3317382e-07 9.4998625e-08 4.0327685e-08 -16.694397 0 Loop time of 1.56247 on 1 procs for 668 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6937322663 -16.694396815 -16.694396815 Force two-norm initial, final = 0.124392 2.59627e-10 Force max component initial, final = 0.116058 7.84075e-11 Final line search alpha, max atom move = 0.5 3.92037e-11 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3275 | 1.3275 | 1.3275 | 0.0 | 84.96 Neigh | 0.019621 | 0.019621 | 0.019621 | 0.0 | 1.26 Comm | 0.052029 | 0.052029 | 0.052029 | 0.0 | 3.33 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.05 Other | | 0.1623 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63106 ave 63106 max 63106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63106 Ave neighs/atom = 544.017 Neighbor list builds = 17 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 : 342041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342041 -16.700426 -16.700426 -50.203101 12.774647 -15.124824 -148.25913 -16.700426 0 342100 -16.700795 -16.700795 0.22846078 -1.9770433 1.5696601 1.0927655 -16.700795 0 342200 -16.700799 -16.700799 0.13796837 -0.24034522 0.80979428 -0.15554397 -16.700799 0 342300 -16.700799 -16.700799 0.026855523 0.022851083 0.017950064 0.039765421 -16.700799 0 342400 -16.700799 -16.700799 -1.6628565e-06 5.0388255e-05 -6.0178035e-05 4.8012108e-06 -16.700799 0 Loop time of 1.17041 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 = -16.700425933 -16.7007993079 -16.7007993079 Force two-norm initial, final = 0.0937351 1.88534e-07 Force max component initial, final = 0.0873018 3.54284e-08 Final line search alpha, max atom move = 0.5 1.77142e-08 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0112 | 1.0112 | 1.0112 | 0.0 | 86.40 Neigh | 0.025126 | 0.025126 | 0.025126 | 0.0 | 2.15 Comm | 0.034765 | 0.034765 | 0.034765 | 0.0 | 2.97 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.04 Other | | 0.09871 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 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 : 342400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342400 -16.703581 -16.703581 -23.215065 6.6832174 -8.1283581 -68.200056 -16.703581 0 342500 -16.703658 -16.703658 0.033751744 0.1017379 0.045079339 -0.04556201 -16.703658 0 342600 -16.703658 -16.703658 0.0036814209 0.0025003112 0.0052909595 0.0032529919 -16.703658 0 342696 -16.703658 -16.703658 -1.0356257e-07 -3.6814829e-06 -4.0329404e-09 3.3748281e-06 -16.703658 0 Loop time of 0.970655 on 1 procs for 296 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 = -16.7035810457 -16.70365759 -16.70365759 Force two-norm initial, final = 0.0432373 9.32647e-09 Force max component initial, final = 0.0401487 2.16686e-09 Final line search alpha, max atom move = 1 2.16686e-09 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86623 | 0.86623 | 0.86623 | 0.0 | 89.24 Neigh | 0.0084801 | 0.0084801 | 0.0084801 | 0.0 | 0.87 Comm | 0.018296 | 0.018296 | 0.018296 | 0.0 | 1.88 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.04 Other | | 0.07723 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 342696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342696 -16.702178 -16.702178 12.720941 0.64838872 1.689573 35.82486 -16.702178 0 342700 -16.702187 -16.702187 -32.987878 -50.789599 -54.210334 6.0362982 -16.702187 0 342800 -16.702198 -16.702198 -0.1363151 -0.20067656 -0.034674371 -0.17359437 -16.702198 0 342860 -16.702198 -16.702198 -0.0080209682 -0.0089938797 -0.0049444876 -0.010124537 -16.702198 0 Loop time of 0.526744 on 1 procs for 164 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 = -16.7021779754 -16.7021978035 -16.7021978035 Force two-norm initial, final = 0.0224817 9.60045e-06 Force max component initial, final = 0.0210873 5.95945e-06 Final line search alpha, max atom move = 1 5.95945e-06 Iterations, force evaluations = 164 327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43543 | 0.43543 | 0.43543 | 0.0 | 82.66 Neigh | 0.0065577 | 0.0065577 | 0.0065577 | 0.0 | 1.24 Comm | 0.022494 | 0.022494 | 0.022494 | 0.0 | 4.27 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.04 Other | | 0.06202 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 342860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342860 -16.696495 -16.696495 46.696053 -8.5190419 10.915488 137.69171 -16.696495 0 342900 -16.696769 -16.696769 -0.17802336 0.24873029 0.71825089 -1.5010513 -16.696769 0 343000 -16.696779 -16.696779 0.30114995 0.068844284 0.6827128 0.15189277 -16.696779 0 343100 -16.696779 -16.696779 0.1376551 0.43729629 -0.27588165 0.25155066 -16.696779 0 343200 -16.69678 -16.69678 0.12439705 0.13962256 0.18774077 0.045827807 -16.69678 0 343300 -16.69678 -16.69678 -0.028679924 -0.011113815 -0.03761941 -0.037306548 -16.69678 0 343400 -16.69678 -16.69678 -4.9535904e-05 -5.6712737e-05 -4.8444198e-05 -4.3450776e-05 -16.69678 0 343427 -16.69678 -16.69678 -2.6317684e-06 3.9079858e-06 -1.2133618e-05 3.3032715e-07 -16.69678 0 Loop time of 1.25267 on 1 procs for 567 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6964947249 -16.6967795615 -16.6967795615 Force two-norm initial, final = 0.0868303 2.71944e-08 Force max component initial, final = 0.0810534 7.14383e-09 Final line search alpha, max atom move = 0.5 3.57192e-09 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0244 | 1.0244 | 1.0244 | 0.0 | 81.78 Neigh | 0.023831 | 0.023831 | 0.023831 | 0.0 | 1.90 Comm | 0.067871 | 0.067871 | 0.067871 | 0.0 | 5.42 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.06 Other | | 0.1356 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343427 -16.688003 -16.688003 73.388407 -15.48387 18.246021 217.40307 -16.688003 0 343500 -16.688659 -16.688659 0.82989956 -5.0693106 3.8471385 3.7118708 -16.688659 0 343600 -16.688665 -16.688665 0.1784168 -0.1661283 0.3742697 0.32710899 -16.688665 0 343700 -16.688665 -16.688665 0.41165965 -0.06046276 0.61911066 0.67633105 -16.688665 0 343800 -16.688665 -16.688665 0.03313177 -0.059541718 -0.11566119 0.27459821 -16.688665 0 343900 -16.688665 -16.688665 -0.0084095342 -0.013007136 -0.0076063272 -0.0046151392 -16.688665 0 344000 -16.688665 -16.688665 0.00013262677 0.00018075002 0.00025225713 -3.5126839e-05 -16.688665 0 344048 -16.688665 -16.688665 7.906621e-05 1.1343005e-05 9.2750272e-05 0.00013310535 -16.688665 0 Loop time of 1.35522 on 1 procs for 621 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 = -16.6880031863 -16.6886651867 -16.6886651867 Force two-norm initial, final = 0.136965 1.02796e-07 Force max component initial, final = 0.128005 7.8365e-08 Final line search alpha, max atom move = 1 7.8365e-08 Iterations, force evaluations = 621 1241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1411 | 1.1411 | 1.1411 | 0.0 | 84.20 Neigh | 0.010845 | 0.010845 | 0.010845 | 0.0 | 0.80 Comm | 0.040315 | 0.040315 | 0.040315 | 0.0 | 2.97 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.06 Other | | 0.162 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 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 : 344048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344048 -16.678398 -16.678398 87.102084 -18.633733 21.417174 258.52281 -16.678398 0 344100 -16.679277 -16.679277 -13.981563 -5.4071102 -12.728391 -23.809188 -16.679277 0 344200 -16.679304 -16.679304 0.083030142 -1.254193 1.0865987 0.41668471 -16.679304 0 344300 -16.679306 -16.679306 0.48922673 0.6034834 0.6570673 0.2071295 -16.679306 0 344400 -16.679306 -16.679306 0.054542759 0.27869355 -0.18156055 0.066495277 -16.679306 0 344500 -16.679306 -16.679306 -0.0041728369 -0.0050821547 -0.0070810375 -0.00035531861 -16.679306 0 344600 -16.679306 -16.679306 -0.00058383501 -0.00035105132 -0.0011438061 -0.00025664765 -16.679306 0 344700 -16.679306 -16.679306 -0.00013695702 -7.7351698e-05 -0.00023714647 -9.6372879e-05 -16.679306 0 344754 -16.679306 -16.679306 -7.7606712e-08 -3.56097e-06 1.2360591e-06 2.0920908e-06 -16.679306 0 Loop time of 1.29151 on 1 procs for 706 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 = -16.6783984492 -16.6793057961 -16.6793057961 Force two-norm initial, final = 0.162774 3.95366e-08 Force max component initial, final = 0.152268 8.12762e-09 Final line search alpha, max atom move = 0.5 4.06381e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0931 | 1.0931 | 1.0931 | 0.0 | 84.64 Neigh | 0.012142 | 0.012142 | 0.012142 | 0.0 | 0.94 Comm | 0.04204 | 0.04204 | 0.04204 | 0.0 | 3.26 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.06 Other | | 0.1432 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 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 : 344754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344754 -16.668897 -16.668897 88.562363 -23.25464 22.396693 266.54504 -16.668897 0 344800 -16.669807 -16.669807 -4.7355902 -12.932994 -11.867032 10.593255 -16.669807 0 344900 -16.669843 -16.669843 -0.32684332 -0.26413289 -0.055106825 -0.66129025 -16.669843 0 345000 -16.669844 -16.669844 -0.26217698 -0.66591241 -0.53908547 0.41846693 -16.669844 0 345100 -16.669844 -16.669844 -0.018128774 0.088902185 -0.1407766 -0.0025119077 -16.669844 0 345200 -16.669844 -16.669844 0.049571814 0.080600592 0.049993178 0.018121674 -16.669844 0 345300 -16.669844 -16.669844 -0.0045982164 -0.0073732372 0.001939239 -0.008360651 -16.669844 0 345400 -16.669844 -16.669844 -0.00017579608 9.8206199e-05 -0.0011422049 0.00051661049 -16.669844 0 345500 -16.669844 -16.669844 -1.9683984e-06 2.2548432e-06 9.7987884e-06 -1.7958827e-05 -16.669844 0 345543 -16.669844 -16.669844 -9.6809908e-06 -1.2090333e-05 -1.3150891e-05 -3.8017484e-06 -16.669844 0 Loop time of 1.53771 on 1 procs for 789 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 = -16.6688972619 -16.6698436909 -16.6698436909 Force two-norm initial, final = 0.167918 1.65023e-08 Force max component initial, final = 0.157058 7.75185e-09 Final line search alpha, max atom move = 1 7.75185e-09 Iterations, force evaluations = 789 1575 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2958 | 1.2958 | 1.2958 | 0.0 | 84.27 Neigh | 0.016242 | 0.016242 | 0.016242 | 0.0 | 1.06 Comm | 0.051547 | 0.051547 | 0.051547 | 0.0 | 3.35 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.01 Modify | 0.0010104 | 0.0010104 | 0.0010104 | 0.0 | 0.07 Other | | 0.1729 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345543 -16.66018 -16.66018 84.352623 -22.650401 20.331769 255.3765 -16.66018 0 345600 -16.661003 -16.661003 -14.419349 -9.2326085 -17.191825 -16.833614 -16.661003 0 345700 -16.661027 -16.661027 -0.89936863 -0.68009667 -1.3964943 -0.62151495 -16.661027 0 345800 -16.661027 -16.661027 -0.12517221 -0.078552609 0.1047824 -0.40174642 -16.661027 0 345900 -16.661027 -16.661027 -0.032647965 -0.021830797 -0.084581821 0.0084687248 -16.661027 0 346000 -16.661027 -16.661027 -0.015975301 -0.0025643232 -0.014524919 -0.030836659 -16.661027 0 346100 -16.661027 -16.661027 0.0091458637 0.0066619341 0.0085531797 0.012222477 -16.661027 0 346200 -16.661027 -16.661027 -0.0019541144 -0.0021972855 -0.0018907532 -0.0017743045 -16.661027 0 346267 -16.661027 -16.661027 4.8376486e-06 4.5367439e-06 1.8634452e-06 8.1127567e-06 -16.661027 0 Loop time of 1.75264 on 1 procs for 724 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6601798571 -16.6610273664 -16.6610273664 Force two-norm initial, final = 0.160539 1.88884e-07 Force max component initial, final = 0.150543 5.66679e-08 Final line search alpha, max atom move = 0.5 2.8334e-08 Iterations, force evaluations = 724 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4712 | 1.4712 | 1.4712 | 0.0 | 83.94 Neigh | 0.027799 | 0.027799 | 0.027799 | 0.0 | 1.59 Comm | 0.072177 | 0.072177 | 0.072177 | 0.0 | 4.12 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.05 Other | | 0.1803 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 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 : 346267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346267 -16.652595 -16.652595 73.49235 -22.525103 17.800982 225.20117 -16.652595 0 346300 -16.653222 -16.653222 4.1514201 -39.527208 30.254833 21.726635 -16.653222 0 346400 -16.653263 -16.653263 -0.36759159 -0.45189101 0.15132676 -0.80221052 -16.653263 0 346500 -16.653263 -16.653263 -0.541702 -0.83757147 -0.3947076 -0.39282692 -16.653263 0 346600 -16.653263 -16.653263 0.016116321 0.0077953939 -0.1140384 0.15459197 -16.653263 0 346700 -16.653263 -16.653263 -0.0030076393 -0.00063270722 -0.011994248 0.003604037 -16.653263 0 346702 -16.653263 -16.653263 -0.00099138984 0.0012061712 -0.0015923006 -0.0025880401 -16.653263 0 Loop time of 0.791574 on 1 procs for 435 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6525950662 -16.6532632782 -16.6532632782 Force two-norm initial, final = 0.141738 2.28659e-06 Force max component initial, final = 0.132812 1.52625e-06 Final line search alpha, max atom move = 1 1.52625e-06 Iterations, force evaluations = 435 869 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64527 | 0.64527 | 0.64527 | 0.0 | 81.52 Neigh | 0.023892 | 0.023892 | 0.023892 | 0.0 | 3.02 Comm | 0.031378 | 0.031378 | 0.031378 | 0.0 | 3.96 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.08 Other | | 0.09025 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 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 : 346702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346702 -16.646251 -16.646251 62.454954 -18.959513 14.982061 191.34231 -16.646251 0 346800 -16.646731 -16.646731 -0.59119456 -0.43527512 1.5614071 -2.8997156 -16.646731 0 346900 -16.646734 -16.646734 -0.13463309 0.0076783705 -0.37321066 -0.038366966 -16.646734 0 347000 -16.646734 -16.646734 -0.11438954 -0.27528171 0.058367611 -0.12625452 -16.646734 0 347100 -16.646734 -16.646734 -0.0082189679 -0.0096406503 -0.013637575 -0.0013786781 -16.646734 0 347200 -16.646734 -16.646734 -4.8047493e-06 6.1548066e-06 3.0490854e-06 -2.361814e-05 -16.646734 0 347300 -16.646734 -16.646734 -8.2958575e-07 -4.5951101e-07 -6.0613083e-06 4.032062e-06 -16.646734 0 347340 -16.646734 -16.646734 1.9542293e-06 3.6151351e-06 1.973571e-06 2.7398164e-07 -16.646734 0 Loop time of 1.50003 on 1 procs for 638 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 = -16.6462513587 -16.6467342055 -16.6467342055 Force two-norm initial, final = 0.120293 2.59939e-09 Force max component initial, final = 0.112887 2.13366e-09 Final line search alpha, max atom move = 1 2.13366e-09 Iterations, force evaluations = 638 1275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2175 | 1.2175 | 1.2175 | 0.0 | 81.17 Neigh | 0.011724 | 0.011724 | 0.011724 | 0.0 | 0.78 Comm | 0.057368 | 0.057368 | 0.057368 | 0.0 | 3.82 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.06 Other | | 0.2123 | | | 14.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347340 -16.641197 -16.641197 50.372552 -16.311684 11.836712 155.59263 -16.641197 0 347400 -16.641503 -16.641503 -0.7381759 4.4094364 -5.7629956 -0.86096852 -16.641503 0 347500 -16.641512 -16.641512 -0.044514889 -0.88439675 1.4903298 -0.7394777 -16.641512 0 347600 -16.641512 -16.641512 0.15265889 0.68884089 0.030377401 -0.26124161 -16.641512 0 347700 -16.641512 -16.641512 0.00011578773 0.011588065 -0.013823897 0.0025831953 -16.641512 0 347800 -16.641512 -16.641512 0.0051248468 0.0072193318 0.0095715161 -0.0014163076 -16.641512 0 347850 -16.641512 -16.641512 0.00044949567 0.00034387808 0.00021313996 0.00079146899 -16.641512 0 Loop time of 1.32569 on 1 procs for 510 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6411966228 -16.6415123845 -16.6415123845 Force two-norm initial, final = 0.0976693 5.98173e-07 Force max component initial, final = 0.0918266 4.671e-07 Final line search alpha, max atom move = 1 4.671e-07 Iterations, force evaluations = 510 1019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1146 | 1.1146 | 1.1146 | 0.0 | 84.08 Neigh | 0.0091839 | 0.0091839 | 0.0091839 | 0.0 | 0.69 Comm | 0.050664 | 0.050664 | 0.050664 | 0.0 | 3.82 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.05 Other | | 0.1504 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347850 -16.637429 -16.637429 36.320513 -13.654279 8.457947 114.15787 -16.637429 0 347900 -16.637601 -16.637601 3.6488568 3.0805602 2.6126205 5.2533898 -16.637601 0 348000 -16.637605 -16.637605 0.16617356 0.58051168 -0.49722724 0.41523623 -16.637605 0 348100 -16.637606 -16.637606 0.040695062 0.082062895 0.067597428 -0.027575136 -16.637606 0 348200 -16.637606 -16.637606 -0.0023199262 -0.025678944 0.029762939 -0.011043773 -16.637606 0 348300 -16.637606 -16.637606 5.9130145e-05 0.001088954 0.00017807261 -0.0010896361 -16.637606 0 348400 -16.637606 -16.637606 0.00031311434 0.00020377452 0.00069842825 3.7140259e-05 -16.637606 0 348500 -16.637606 -16.637606 9.2688477e-05 9.1955331e-05 7.4902466e-05 0.00011120763 -16.637606 0 348566 -16.637606 -16.637606 3.6087461e-06 2.7724822e-06 6.9334145e-06 1.1203416e-06 -16.637606 0 Loop time of 1.49308 on 1 procs for 716 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 = -16.6374289207 -16.6376055323 -16.6376055323 Force two-norm initial, final = 0.071841 4.64954e-09 Force max component initial, final = 0.0673917 4.09384e-09 Final line search alpha, max atom move = 1 4.09384e-09 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2963 | 1.2963 | 1.2963 | 0.0 | 86.82 Neigh | 0.0056708 | 0.0056708 | 0.0056708 | 0.0 | 0.38 Comm | 0.056486 | 0.056486 | 0.056486 | 0.0 | 3.78 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.06 Other | | 0.1336 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348566 -16.634928 -16.634928 24.3024 -9.579659 5.9608643 76.525994 -16.634928 0 348600 -16.635003 -16.635003 -0.25071486 11.047305 -7.0762474 -4.7232027 -16.635003 0 348700 -16.635007 -16.635007 0.0289557 0.026042538 0.0094363771 0.051388186 -16.635007 0 348800 -16.635007 -16.635007 0.00029593338 0.0009477081 -0.00055918562 0.00049927765 -16.635007 0 348900 -16.635007 -16.635007 2.7719564e-07 3.8070388e-07 -1.0432413e-07 5.5520717e-07 -16.635007 0 349000 -16.635007 -16.635007 1.0833497e-09 1.0357929e-08 1.6688793e-09 -8.7767592e-09 -16.635007 0 349100 -16.635007 -16.635007 7.4206731e-10 -1.4981039e-09 4.1062487e-09 -3.8194284e-10 -16.635007 0 349143 -16.635007 -16.635007 -1.8024515e-09 -4.555114e-09 -7.3345022e-11 -7.7889546e-10 -16.635007 0 Loop time of 1.0884 on 1 procs for 577 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 = -16.6349275115 -16.6350066535 -16.6350066535 Force two-norm initial, final = 0.0481338 2.83191e-12 Force max component initial, final = 0.0451857 2.69005e-12 Final line search alpha, max atom move = 1 2.69005e-12 Iterations, force evaluations = 577 1153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89892 | 0.89892 | 0.89892 | 0.0 | 82.59 Neigh | 0.0062542 | 0.0062542 | 0.0062542 | 0.0 | 0.57 Comm | 0.066566 | 0.066566 | 0.066566 | 0.0 | 6.12 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.07 Other | | 0.1158 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349143 -16.633678 -16.633678 12.597015 -3.3553239 2.8729869 38.273382 -16.633678 0 349200 -16.633698 -16.633698 0.13185904 0.01869363 -0.98913537 1.3660188 -16.633698 0 349300 -16.633699 -16.633699 -0.13078008 -0.20116771 -0.24097539 0.04980285 -16.633699 0 349400 -16.633699 -16.633699 -0.044269354 0.035194082 -0.042561226 -0.12544092 -16.633699 0 349500 -16.633699 -16.633699 0.00013945577 -0.00091584522 -0.00018853509 0.0015227476 -16.633699 0 349587 -16.633699 -16.633699 -1.8004365e-07 2.1500379e-07 -1.2417197e-07 -6.3096278e-07 -16.633699 0 Loop time of 1.06792 on 1 procs for 444 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 = -16.6336784303 -16.6336986697 -16.6336986697 Force two-norm initial, final = 0.0239874 2.89308e-09 Force max component initial, final = 0.0226022 5.38953e-10 Final line search alpha, max atom move = 0.5 2.69477e-10 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89857 | 0.89857 | 0.89857 | 0.0 | 84.14 Neigh | 0.003866 | 0.003866 | 0.003866 | 0.0 | 0.36 Comm | 0.041862 | 0.041862 | 0.041862 | 0.0 | 3.92 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.05 Other | | 0.123 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62898 ave 62898 max 62898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62898 Ave neighs/atom = 542.224 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 : 349587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349587 -16.63367 -16.63367 0.083282354 -0.39887098 0.36372019 0.28499785 -16.63367 0 349600 -16.63367 -16.63367 -0.051685725 0.045623513 -0.14893025 -0.051750433 -16.63367 0 349700 -16.63367 -16.63367 -0.0001816959 0.00076626024 -0.00070604542 -0.00060530252 -16.63367 0 349800 -16.63367 -16.63367 -7.561313e-08 -2.5745984e-07 -7.6856352e-08 1.074768e-07 -16.63367 0 349900 -16.63367 -16.63367 -5.5289244e-10 1.8289734e-09 -6.0217456e-10 -2.8854761e-09 -16.63367 0 349946 -16.63367 -16.63367 9.1657613e-10 1.6896264e-09 1.8502752e-10 8.7507446e-10 -16.63367 0 Loop time of 1.21419 on 1 procs for 359 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 = -16.6336697837 -16.6336697946 -16.6336697946 Force two-norm initial, final = 0.000412702 1.17524e-12 Force max component initial, final = 0.000235569 9.97878e-13 Final line search alpha, max atom move = 1 9.97878e-13 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0164 | 1.0164 | 1.0164 | 0.0 | 83.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050731 | 0.050731 | 0.050731 | 0.0 | 4.18 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.04 Other | | 0.1464 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 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 : 349946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349946 -16.634907 -16.634907 -10.766811 4.9952084 -2.5618495 -34.733792 -16.634907 0 350000 -16.634924 -16.634924 -0.21796843 -0.71650097 0.7547925 -0.6921968 -16.634924 0 350100 -16.634925 -16.634925 -0.12327633 0.042693689 -0.39824683 -0.01427585 -16.634925 0 350200 -16.634925 -16.634925 -0.051064082 -0.10903287 -0.05457882 0.010419446 -16.634925 0 350300 -16.634925 -16.634925 -1.2733147e-05 0.00047437285 -0.00060849921 9.5926923e-05 -16.634925 0 350320 -16.634925 -16.634925 -0.0011700899 -0.0015968522 -0.0020370051 0.00012358755 -16.634925 0 Loop time of 1.25807 on 1 procs for 374 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 = -16.6349073149 -16.6349247799 -16.6349247799 Force two-norm initial, final = 0.0219095 1.71163e-06 Force max component initial, final = 0.0205134 1.20296e-06 Final line search alpha, max atom move = 1 1.20296e-06 Iterations, force evaluations = 374 747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0186 | 1.0186 | 1.0186 | 0.0 | 80.97 Neigh | 0.0059443 | 0.0059443 | 0.0059443 | 0.0 | 0.47 Comm | 0.053432 | 0.053432 | 0.053432 | 0.0 | 4.25 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.04 Other | | 0.1795 | | | 14.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 541.603 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 : 350320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350320 -16.637392 -16.637392 -22.220985 8.4364778 -5.1398304 -69.959603 -16.637392 0 350400 -16.637464 -16.637464 -0.58222094 -1.225816 -2.800892 2.2800452 -16.637464 0 350500 -16.637464 -16.637464 -0.017307701 0.062761777 0.0056311331 -0.12031601 -16.637464 0 350600 -16.637464 -16.637464 0.00060574474 8.5014844e-05 3.272831e-05 0.0016994911 -16.637464 0 350626 -16.637464 -16.637464 0.0011279173 0.00093290712 0.00122084 0.0012300046 -16.637464 0 Loop time of 0.930326 on 1 procs for 306 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 = -16.6373919979 -16.6374637491 -16.6374637491 Force two-norm initial, final = 0.043991 1.25333e-06 Force max component initial, final = 0.0413147 7.26383e-07 Final line search alpha, max atom move = 1 7.26383e-07 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73078 | 0.73078 | 0.73078 | 0.0 | 78.55 Neigh | 0.025374 | 0.025374 | 0.025374 | 0.0 | 2.73 Comm | 0.04393 | 0.04393 | 0.04393 | 0.0 | 4.72 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.04 Other | | 0.1298 | | | 13.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350626 -16.641141 -16.641141 -34.077151 11.051427 -8.462689 -104.82019 -16.641141 0 350700 -16.641302 -16.641302 2.1061096 3.284314 -1.1906828 4.2246977 -16.641302 0 350800 -16.641304 -16.641304 0.085859717 0.36906909 -0.31591781 0.20442787 -16.641304 0 350900 -16.641304 -16.641304 0.00099493598 0.00034404652 0.0019121114 0.00072865 -16.641304 0 351000 -16.641304 -16.641304 -0.00018175576 -0.0001523638 -5.2353643e-05 -0.00034054983 -16.641304 0 351100 -16.641304 -16.641304 1.5689275e-05 -8.029196e-05 -1.2147401e-05 0.00013950718 -16.641304 0 351108 -16.641304 -16.641304 7.0609274e-05 5.4985158e-05 9.3506608e-06 0.000147492 -16.641304 0 Loop time of 1.02433 on 1 procs for 482 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 = -16.641141198 -16.6413036474 -16.6413036474 Force two-norm initial, final = 0.0658054 9.67985e-08 Force max component initial, final = 0.0618932 8.70898e-08 Final line search alpha, max atom move = 1 8.70898e-08 Iterations, force evaluations = 482 963 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87253 | 0.87253 | 0.87253 | 0.0 | 85.18 Neigh | 0.0073087 | 0.0073087 | 0.0073087 | 0.0 | 0.71 Comm | 0.031774 | 0.031774 | 0.031774 | 0.0 | 3.10 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.06 Other | | 0.1119 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 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 : 351108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351108 -16.646175 -16.646175 -43.997692 14.206498 -10.020205 -136.17937 -16.646175 0 351200 -16.646459 -16.646459 -0.30521765 -0.066598013 -0.27729439 -0.57176053 -16.646459 0 351300 -16.646459 -16.646459 -0.1474041 -0.3191631 -0.09250118 -0.030548015 -16.646459 0 351400 -16.646459 -16.646459 -0.0068637468 -0.00038747414 -0.01007385 -0.010129916 -16.646459 0 351421 -16.646459 -16.646459 0.00084262667 0.007797306 0.00060721213 -0.0058766381 -16.646459 0 Loop time of 0.867575 on 1 procs for 313 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 = -16.646175143 -16.6464594625 -16.6464594625 Force two-norm initial, final = 0.0855442 5.84322e-06 Force max component initial, final = 0.080393 4.60168e-06 Final line search alpha, max atom move = 1 4.60168e-06 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7093 | 0.7093 | 0.7093 | 0.0 | 81.76 Neigh | 0.0080135 | 0.0080135 | 0.0080135 | 0.0 | 0.92 Comm | 0.021844 | 0.021844 | 0.021844 | 0.0 | 2.52 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.05 Other | | 0.1279 | | | 14.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 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 : 351421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351421 -16.652495 -16.652495 -54.534326 16.085255 -12.964306 -166.72393 -16.652495 0 351500 -16.652926 -16.652926 -9.9300848 -15.138158 -5.4584824 -9.193614 -16.652926 0 351600 -16.652928 -16.652928 0.26832774 0.21165959 0.13587287 0.45745076 -16.652928 0 351700 -16.652928 -16.652928 0.0012640012 0.0016170095 0.0056179924 -0.0034429984 -16.652928 0 351776 -16.652928 -16.652928 -1.2144153e-05 0.00021405618 -0.00014446286 -0.00010602577 -16.652928 0 Loop time of 1.08866 on 1 procs for 355 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 = -16.6524950358 -16.652928214 -16.652928214 Force two-norm initial, final = 0.104719 7.04712e-07 Force max component initial, final = 0.0983977 1.45507e-07 Final line search alpha, max atom move = 0.5 7.27536e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89287 | 0.89287 | 0.89287 | 0.0 | 82.02 Neigh | 0.04764 | 0.04764 | 0.04764 | 0.0 | 4.38 Comm | 0.051984 | 0.051984 | 0.051984 | 0.0 | 4.78 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.01 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.04 Other | | 0.09568 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62898 ave 62898 max 62898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62898 Ave neighs/atom = 542.224 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 : 351776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351776 -16.660039 -16.660039 -63.134465 18.484833 -14.905947 -192.98228 -16.660039 0 351800 -16.660567 -16.660567 1.1722938 -4.0374329 12.354271 -4.799957 -16.660567 0 351900 -16.660634 -16.660634 0.15871244 1.6077037 -0.93280852 -0.19875784 -16.660634 0 352000 -16.660634 -16.660634 0.22899675 0.2349289 0.25373461 0.19832672 -16.660634 0 352100 -16.660634 -16.660634 0.021506809 0.18122615 -0.022642508 -0.094063211 -16.660634 0 352200 -16.660634 -16.660634 -0.012156384 -0.003972651 -0.019729784 -0.012766717 -16.660634 0 352300 -16.660634 -16.660634 -3.4187977e-05 -7.2285915e-05 -2.1503481e-06 -2.8127669e-05 -16.660634 0 352400 -16.660634 -16.660634 -1.5445802e-07 -3.5848367e-08 -2.442653e-07 -1.8326038e-07 -16.660634 0 352500 -16.660634 -16.660634 -2.4598339e-08 -1.4987631e-08 -3.298189e-08 -2.5825495e-08 -16.660634 0 352560 -16.660634 -16.660634 3.6229851e-10 1.2123884e-10 7.409074e-10 2.2474929e-10 -16.660634 0 Loop time of 1.58823 on 1 procs for 784 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 = -16.660039395 -16.6606339295 -16.6606339295 Force two-norm initial, final = 0.12129 4.88917e-13 Force max component initial, final = 0.113857 4.36977e-13 Final line search alpha, max atom move = 1 4.36977e-13 Iterations, force evaluations = 784 1567 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3389 | 1.3389 | 1.3389 | 0.0 | 84.30 Neigh | 0.0159 | 0.0159 | 0.0159 | 0.0 | 1.00 Comm | 0.063836 | 0.063836 | 0.063836 | 0.0 | 4.02 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 0.06 Other | | 0.1685 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62876 ave 62876 max 62876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62876 Ave neighs/atom = 542.034 Neighbor list builds = 15 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 : 352560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352560 -16.668647 -16.668647 -70.170522 19.218047 -16.018757 -213.71086 -16.668647 0 352600 -16.669363 -16.669363 0.38644493 -1.9212257 -4.8926138 7.9731743 -16.669363 0 352700 -16.669393 -16.669393 0.53822615 3.2907941 -0.41397983 -1.2621358 -16.669393 0 352800 -16.669394 -16.669394 0.17894331 0.8620926 0.50850081 -0.83376349 -16.669394 0 352900 -16.669394 -16.669394 0.023157692 -0.26234688 0.47139418 -0.13957423 -16.669394 0 353000 -16.669394 -16.669394 -0.0016733638 -0.01795477 0.044810458 -0.031875779 -16.669394 0 353100 -16.669394 -16.669394 0.0031796153 0.018478899 -0.0064606657 -0.0024793871 -16.669394 0 353200 -16.669394 -16.669394 0.0047116447 0.0015933372 0.011553431 0.00098816552 -16.669394 0 353266 -16.669394 -16.669394 3.9465405e-07 -1.1257216e-06 -2.8002379e-05 3.0312063e-05 -16.669394 0 Loop time of 1.6841 on 1 procs for 706 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6686473506 -16.669393944 -16.669393944 Force two-norm initial, final = 0.134321 3.59125e-07 Force max component initial, final = 0.126038 1.03151e-07 Final line search alpha, max atom move = 0.5 5.15753e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4229 | 1.4229 | 1.4229 | 0.0 | 84.49 Neigh | 0.023924 | 0.023924 | 0.023924 | 0.0 | 1.42 Comm | 0.075697 | 0.075697 | 0.075697 | 0.0 | 4.49 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.05 Other | | 0.1606 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62964 ave 62964 max 62964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62964 Ave neighs/atom = 542.793 Neighbor list builds = 17 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 : 353266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353266 -16.677989 -16.677989 -74.135157 18.740332 -17.737881 -223.40792 -16.677989 0 353300 -16.678771 -16.678771 -11.131154 -26.050583 29.013122 -36.356 -16.678771 0 353400 -16.678824 -16.678824 -0.38492366 -0.46120611 -0.36994344 -0.32362143 -16.678824 0 353500 -16.678824 -16.678824 0.38062966 0.4354264 0.42272175 0.28374084 -16.678824 0 353600 -16.678824 -16.678824 0.045837526 0.08095198 0.050083029 0.0064775692 -16.678824 0 353700 -16.678824 -16.678824 -0.0014731579 -0.0017586315 -0.00215702 -0.00050382223 -16.678824 0 353800 -16.678824 -16.678824 -0.00024149707 0.00011947508 -0.00057110644 -0.00027285984 -16.678824 0 353900 -16.678824 -16.678824 -7.022945e-07 -4.0899486e-07 -4.9865258e-07 -1.1992361e-06 -16.678824 0 354000 -16.678824 -16.678824 8.1867109e-08 5.9463764e-08 3.7631448e-08 1.4850611e-07 -16.678824 0 354054 -16.678824 -16.678824 -1.1096055e-07 -6.7285554e-08 -1.0923433e-07 -1.5636177e-07 -16.678824 0 Loop time of 2.49736 on 1 procs for 788 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 = -16.6779889765 -16.6788243484 -16.6788243484 Force two-norm initial, final = 0.140576 1.23546e-10 Force max component initial, final = 0.131701 9.21813e-11 Final line search alpha, max atom move = 1 9.21813e-11 Iterations, force evaluations = 788 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.094 | 2.094 | 2.094 | 0.0 | 83.85 Neigh | 0.01955 | 0.01955 | 0.01955 | 0.0 | 0.78 Comm | 0.065493 | 0.065493 | 0.065493 | 0.0 | 2.62 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.0010085 | 0.0010085 | 0.0010085 | 0.0 | 0.04 Other | | 0.3171 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62978 ave 62978 max 62978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62978 Ave neighs/atom = 542.914 Neighbor list builds = 19 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354054 -16.6874 -16.6874 -73.513241 16.420185 -18.158949 -218.80096 -16.6874 0 354100 -16.688179 -16.688179 -7.4326193 -5.3310047 16.264104 -33.230957 -16.688179 0 354200 -16.688211 -16.688211 0.074817046 0.1508937 0.045274741 0.028282698 -16.688211 0 354300 -16.688211 -16.688211 -0.083679722 -0.066834896 -0.12987655 -0.054327723 -16.688211 0 354400 -16.688211 -16.688211 -2.7888628e-05 -0.00043644146 0.00092690971 -0.00057413414 -16.688211 0 354409 -16.688211 -16.688211 -3.9567564e-06 9.602409e-06 -1.0676436e-05 -1.0796242e-05 -16.688211 0 Loop time of 0.810923 on 1 procs for 355 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6874001166 -16.688211092 -16.688211092 Force two-norm initial, final = 0.13772 8.22198e-08 Force max component initial, final = 0.128929 2.47182e-08 Final line search alpha, max atom move = 0.5 1.23591e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66101 | 0.66101 | 0.66101 | 0.0 | 81.51 Neigh | 0.045629 | 0.045629 | 0.045629 | 0.0 | 5.63 Comm | 0.022839 | 0.022839 | 0.022839 | 0.0 | 2.82 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.05 Other | | 0.08091 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63090 ave 63090 max 63090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63090 Ave neighs/atom = 543.879 Neighbor list builds = 17 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 : 354409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354409 -16.695803 -16.695803 -64.357238 12.757198 -15.512564 -190.31635 -16.695803 0 354500 -16.696412 -16.696412 -4.6650613 -5.6945967 -6.5357892 -1.7647981 -16.696412 0 354600 -16.696417 -16.696417 1.1155244 1.9249446 0.37150464 1.0501239 -16.696417 0 354700 -16.696418 -16.696418 0.059917774 0.020774506 -0.15181125 0.31079007 -16.696418 0 354800 -16.696418 -16.696418 0.087843568 0.13087057 0.040853989 0.091806147 -16.696418 0 354900 -16.696418 -16.696418 0.034223698 0.039043411 0.030355969 0.033271715 -16.696418 0 355000 -16.696418 -16.696418 0.010591487 0.0081653308 0.023310165 0.00029896448 -16.696418 0 355100 -16.696418 -16.696418 0.0011469547 0.0074063969 -0.0032863529 -0.00067917984 -16.696418 0 355200 -16.696418 -16.696418 0.00021488659 3.4924255e-05 8.5350477e-05 0.00052438503 -16.696418 0 355300 -16.696418 -16.696418 2.3616937e-06 2.4037033e-06 2.6386183e-06 2.0427593e-06 -16.696418 0 355400 -16.696418 -16.696418 -6.0086413e-08 2.8243775e-08 1.0940855e-07 -3.1791157e-07 -16.696418 0 355430 -16.696418 -16.696418 1.4408573e-08 1.720757e-08 1.7296718e-08 8.7214308e-09 -16.696418 0 Loop time of 2.45906 on 1 procs for 1021 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 = -16.6958026231 -16.6964177875 -16.6964177875 Force two-norm initial, final = 0.119808 2.01476e-11 Force max component initial, final = 0.112097 1.01849e-11 Final line search alpha, max atom move = 1 1.01849e-11 Iterations, force evaluations = 1021 2041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0047 | 2.0047 | 2.0047 | 0.0 | 81.52 Neigh | 0.064361 | 0.064361 | 0.064361 | 0.0 | 2.62 Comm | 0.10975 | 0.10975 | 0.10975 | 0.0 | 4.46 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.01 Modify | 0.0011733 | 0.0011733 | 0.0011733 | 0.0 | 0.05 Other | | 0.2788 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 Neighbor list builds = 19 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355430 -16.701717 -16.701717 -44.521234 7.1679394 -10.253578 -130.47806 -16.701717 0 355500 -16.702 -16.702 6.731977 10.642938 7.5689446 1.9840486 -16.702 0 355600 -16.702003 -16.702003 -0.28319267 -0.24893379 0.60740502 -1.2080492 -16.702003 0 355700 -16.702003 -16.702003 0.058782582 -0.018732305 0.12824006 0.066839995 -16.702003 0 355800 -16.702003 -16.702003 -0.0027484663 -0.0020879121 0.0012619735 -0.0074194604 -16.702003 0 355900 -16.702003 -16.702003 -1.382212e-05 -1.5033873e-05 -9.4573053e-05 6.8140566e-05 -16.702003 0 356000 -16.702003 -16.702003 1.5031985e-05 1.392792e-05 1.5632932e-05 1.5535103e-05 -16.702003 0 356100 -16.702003 -16.702003 -1.1726048e-06 -2.1227731e-06 1.3416764e-06 -2.7367177e-06 -16.702003 0 356136 -16.702003 -16.702003 -1.6462931e-10 1.1820657e-09 -5.1452713e-09 3.4693176e-09 -16.702003 0 Loop time of 2.24169 on 1 procs for 706 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7017172136 -16.7020025633 -16.7020025633 Force two-norm initial, final = 0.0821491 1.98246e-10 Force max component initial, final = 0.0768251 4.123e-11 Final line search alpha, max atom move = 0.5 2.0615e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9215 | 1.9215 | 1.9215 | 0.0 | 85.71 Neigh | 0.0073512 | 0.0073512 | 0.0073512 | 0.0 | 0.33 Comm | 0.046962 | 0.046962 | 0.046962 | 0.0 | 2.09 Output | 0.016384 | 0.016384 | 0.016384 | 0.0 | 0.73 Modify | 0.00098634 | 0.00098634 | 0.00098634 | 0.0 | 0.04 Other | | 0.2486 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 356136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356136 -16.703649 -16.703649 -13.854804 0.57099394 -1.9026635 -40.232743 -16.703649 0 356200 -16.703675 -16.703675 0.18077189 0.15939901 0.27698378 0.10593287 -16.703675 0 356300 -16.703675 -16.703675 -0.0057077562 -0.0094946848 -0.020962688 0.013334104 -16.703675 0 356400 -16.703675 -16.703675 0.005842439 0.0073220115 0.0015556284 0.0086496771 -16.703675 0 356498 -16.703675 -16.703675 0.00011577058 0.00011585354 0.00012382447 0.00010763372 -16.703675 0 Loop time of 1.12179 on 1 procs for 362 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 = -16.7036491828 -16.7036754877 -16.7036754877 Force two-norm initial, final = 0.0252786 4.83132e-07 Force max component initial, final = 0.0236835 8.84144e-08 Final line search alpha, max atom move = 0.5 4.42072e-08 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95728 | 0.95728 | 0.95728 | 0.0 | 85.34 Neigh | 0.0042281 | 0.0042281 | 0.0042281 | 0.0 | 0.38 Comm | 0.037322 | 0.037322 | 0.037322 | 0.0 | 3.33 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.04 Other | | 0.1224 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63234 ave 63234 max 63234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63234 Ave neighs/atom = 545.121 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 : 356498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356498 -16.700956 -16.700956 22.911083 -5.8120306 8.3247367 66.220544 -16.700956 0 356500 -16.700961 -16.700961 3.7646663 15.914449 11.464243 -16.084693 -16.700961 0 356600 -16.701023 -16.701023 -0.0080407886 0.029372831 0.067267746 -0.12076294 -16.701023 0 356700 -16.701023 -16.701023 0.0044898493 0.0030908922 0.010776461 -0.00039780514 -16.701023 0 356738 -16.701023 -16.701023 0.00027068129 -0.00039421612 -0.0011080017 0.0023142617 -16.701023 0 Loop time of 0.428009 on 1 procs for 240 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 = -16.7009560878 -16.7010234352 -16.7010234352 Force two-norm initial, final = 0.0419584 1.53406e-06 Force max component initial, final = 0.0389789 1.36219e-06 Final line search alpha, max atom move = 1 1.36219e-06 Iterations, force evaluations = 240 479 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33747 | 0.33747 | 0.33747 | 0.0 | 78.85 Neigh | 0.0219 | 0.0219 | 0.0219 | 0.0 | 5.12 Comm | 0.01456 | 0.01456 | 0.01456 | 0.0 | 3.40 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.02 Modify | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.07 Other | | 0.05373 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 356738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356738 -16.694382 -16.694382 54.267234 -15.1607 16.947248 161.01516 -16.694382 0 356800 -16.694759 -16.694759 0.63248353 -2.5004468 0.69473509 3.7031623 -16.694759 0 356900 -16.694765 -16.694765 -0.049580654 -0.10561688 0.18288557 -0.22601065 -16.694765 0 357000 -16.694765 -16.694765 0.0029699706 0.0022115326 0.0012324875 0.0054658916 -16.694765 0 357100 -16.694765 -16.694765 -8.5387974e-09 4.0725273e-07 -4.6335468e-07 3.0485561e-08 -16.694765 0 357106 -16.694765 -16.694765 2.0978825e-08 -1.8006044e-08 -1.0645668e-08 9.1588186e-08 -16.694765 0 Loop time of 0.717119 on 1 procs for 368 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 = -16.6943815546 -16.6947648366 -16.6947648366 Force two-norm initial, final = 0.101966 4.78693e-09 Force max component initial, final = 0.0947873 1.25928e-09 Final line search alpha, max atom move = 0.5 6.29641e-10 Iterations, force evaluations = 368 735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61047 | 0.61047 | 0.61047 | 0.0 | 85.13 Neigh | 0.008353 | 0.008353 | 0.008353 | 0.0 | 1.16 Comm | 0.022331 | 0.022331 | 0.022331 | 0.0 | 3.11 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.07 Other | | 0.07537 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63090 ave 63090 max 63090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63090 Ave neighs/atom = 543.879 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 : 357106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357106 -16.685584 -16.685584 77.611774 -19.074032 22.311824 229.59753 -16.685584 0 357200 -16.686308 -16.686308 0.81649869 1.0448027 1.9492885 -0.54459511 -16.686308 0 357300 -16.686311 -16.686311 0.11675912 0.39684494 -0.85654801 0.80998042 -16.686311 0 357400 -16.686311 -16.686311 -0.056027024 -0.1089211 -0.17029338 0.1111334 -16.686311 0 357500 -16.686311 -16.686311 -4.4694355e-05 -0.00039475093 1.7668321e-05 0.00024299955 -16.686311 0 357534 -16.686311 -16.686311 1.6017268e-05 3.3994929e-05 -7.8380452e-06 2.1894919e-05 -16.686311 0 Loop time of 0.81871 on 1 procs for 428 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 = -16.685583544 -16.6863108731 -16.6863108731 Force two-norm initial, final = 0.144828 4.63412e-08 Force max component initial, final = 0.135195 2.00277e-08 Final line search alpha, max atom move = 0.5 1.00138e-08 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68933 | 0.68933 | 0.68933 | 0.0 | 84.20 Neigh | 0.015208 | 0.015208 | 0.015208 | 0.0 | 1.86 Comm | 0.03698 | 0.03698 | 0.03698 | 0.0 | 4.52 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.05 Other | | 0.07663 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 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 : 357534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357534 -16.676135 -16.676135 87.021952 -21.723436 24.885471 257.90382 -16.676135 0 357600 -16.677022 -16.677022 -1.5487051 -8.0799103 10.29138 -6.8575852 -16.677022 0 357700 -16.677032 -16.677032 -0.44193079 -0.89634514 -0.40226301 -0.027184217 -16.677032 0 357800 -16.677032 -16.677032 -0.022732339 0.12371557 -0.1342518 -0.057660788 -16.677032 0 357900 -16.677032 -16.677032 0.011818687 -0.033907357 0.066624528 0.00273889 -16.677032 0 358000 -16.677032 -16.677032 -0.00089851945 -0.0018703244 -0.0058263206 0.0050010867 -16.677032 0 358100 -16.677032 -16.677032 -4.0814096e-05 0.00069271956 -0.00082042358 5.2617308e-06 -16.677032 0 358109 -16.677032 -16.677032 -0.0009441338 -0.00042969353 -0.001819111 -0.00058359684 -16.677032 0 Loop time of 1.54366 on 1 procs for 575 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 = -16.6761350982 -16.6770317631 -16.6770317631 Force two-norm initial, final = 0.162638 1.19618e-06 Force max component initial, final = 0.151919 1.07192e-06 Final line search alpha, max atom move = 1 1.07192e-06 Iterations, force evaluations = 575 1149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2631 | 1.2631 | 1.2631 | 0.0 | 81.83 Neigh | 0.022033 | 0.022033 | 0.022033 | 0.0 | 1.43 Comm | 0.050327 | 0.050327 | 0.050327 | 0.0 | 3.26 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.05 Other | | 0.2072 | | | 13.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63066 ave 63066 max 63066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63066 Ave neighs/atom = 543.672 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358109 -16.671745 -16.671745 45.037793 10.201694 -10.28827 135.19996 -16.671745 0 358200 -16.672002 -16.672002 -0.18876577 1.6631496 0.029603447 -2.2590504 -16.672002 0 358300 -16.672003 -16.672003 -0.0082767659 -0.13491211 0.2509349 -0.14085309 -16.672003 0 358400 -16.672003 -16.672003 -0.0017306755 -0.0061643117 0.0024786179 -0.0015063326 -16.672003 0 358500 -16.672003 -16.672003 -0.00012390835 -4.0335684e-05 -0.00011935702 -0.00021203235 -16.672003 0 358600 -16.672003 -16.672003 -7.183834e-06 -1.4647824e-05 -9.0734657e-07 -5.9963314e-06 -16.672003 0 358700 -16.672003 -16.672003 -3.0928402e-07 -5.7376006e-07 -4.3565268e-07 8.1560677e-08 -16.672003 0 358800 -16.672003 -16.672003 -3.9388481e-08 -6.1152854e-08 -8.9298507e-08 3.2285917e-08 -16.672003 0 358833 -16.672003 -16.672003 7.6695162e-09 1.0631717e-08 4.8781471e-09 7.4986843e-09 -16.672003 0 Loop time of 2.17206 on 1 procs for 724 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 = -16.6717454089 -16.6720029141 -16.6720029141 Force two-norm initial, final = 0.0850512 1.06151e-11 Force max component initial, final = 0.0796731 6.26667e-12 Final line search alpha, max atom move = 1 6.26667e-12 Iterations, force evaluations = 724 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8608 | 1.8608 | 1.8608 | 0.0 | 85.67 Neigh | 0.012271 | 0.012271 | 0.012271 | 0.0 | 0.56 Comm | 0.049568 | 0.049568 | 0.049568 | 0.0 | 2.28 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.0010083 | 0.0010083 | 0.0010083 | 0.0 | 0.05 Other | | 0.2482 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63026 ave 63026 max 63026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63026 Ave neighs/atom = 543.328 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358833 -16.661764 -16.661764 87.867151 -22.657773 19.754362 266.50486 -16.661764 0 358900 -16.662694 -16.662694 -12.48664 -40.689463 -0.57432995 3.8038736 -16.662694 0 359000 -16.662699 -16.662699 0.52940052 0.066748799 -0.1345226 1.6559753 -16.662699 0 359100 -16.662699 -16.662699 0.79767549 0.83693427 0.71296726 0.84312494 -16.662699 0 359200 -16.6627 -16.6627 0.037446909 0.019824878 0.11612198 -0.02360613 -16.6627 0 359300 -16.6627 -16.6627 -0.004066485 0.0066420475 -0.0039813735 -0.014860129 -16.6627 0 359400 -16.6627 -16.6627 -4.2085821e-07 -4.735836e-05 -1.9682373e-05 6.5778158e-05 -16.6627 0 359500 -16.6627 -16.6627 4.1589216e-07 5.0801452e-06 -3.3150533e-06 -5.1741544e-07 -16.6627 0 359539 -16.6627 -16.6627 -3.3769435e-09 4.6631676e-09 -8.5007778e-09 -6.2932203e-09 -16.6627 0 Loop time of 2.22298 on 1 procs for 706 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6617641738 -16.6626998799 -16.6626998799 Force two-norm initial, final = 0.167627 3.07109e-11 Force max component initial, final = 0.157087 6.24677e-12 Final line search alpha, max atom move = 0.5 3.12338e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8197 | 1.8197 | 1.8197 | 0.0 | 81.86 Neigh | 0.03651 | 0.03651 | 0.03651 | 0.0 | 1.64 Comm | 0.12121 | 0.12121 | 0.12121 | 0.0 | 5.45 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.01 Modify | 0.0010672 | 0.0010672 | 0.0010672 | 0.0 | 0.05 Other | | 0.2442 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 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 : 359539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359539 -16.653593 -16.653593 79.377945 -21.808111 17.274582 242.66736 -16.653593 0 359600 -16.654348 -16.654348 -3.1428843 -2.0042314 -4.5518278 -2.8725938 -16.654348 0 359700 -16.654364 -16.654364 -0.22188976 -0.026414228 -0.9995989 0.36034384 -16.654364 0 359800 -16.654364 -16.654364 -0.020455097 -0.034830341 -0.022853095 -0.0036818559 -16.654364 0 359900 -16.654364 -16.654364 4.5338832e-08 5.4170867e-05 5.2773078e-05 -0.00010680793 -16.654364 0 360000 -16.654364 -16.654364 -0.00013915304 -0.00029120173 -3.4299395e-05 -9.1957993e-05 -16.654364 0 360100 -16.654364 -16.654364 -4.6096267e-05 -7.2476284e-05 6.3303588e-06 -7.2142875e-05 -16.654364 0 360200 -16.654364 -16.654364 -3.500721e-07 -1.8260627e-07 -3.3538764e-07 -5.3222238e-07 -16.654364 0 360300 -16.654364 -16.654364 8.5468759e-07 5.0343367e-07 1.333222e-06 7.2740705e-07 -16.654364 0 360400 -16.654364 -16.654364 6.4380186e-10 1.0665008e-08 -6.7289947e-09 -2.0046076e-09 -16.654364 0 360418 -16.654364 -16.654364 -1.5262073e-09 -9.4995425e-09 3.3014175e-09 1.6195031e-09 -16.654364 0 Loop time of 2.18908 on 1 procs for 879 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 = -16.6535930548 -16.6543636436 -16.6543636436 Force two-norm initial, final = 0.15252 8.27888e-12 Force max component initial, final = 0.1431 5.6046e-12 Final line search alpha, max atom move = 1 5.6046e-12 Iterations, force evaluations = 879 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9182 | 1.9182 | 1.9182 | 0.0 | 87.62 Neigh | 0.025072 | 0.025072 | 0.025072 | 0.0 | 1.15 Comm | 0.076854 | 0.076854 | 0.076854 | 0.0 | 3.51 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.01 Modify | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 0.05 Other | | 0.1676 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63018 ave 63018 max 63018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63018 Ave neighs/atom = 543.259 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 : 360418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360418 -16.646648 -16.646648 68.508529 -19.4892 14.964887 210.0499 -16.646648 0 360500 -16.647225 -16.647225 4.7630249 -1.4298736 9.3533448 6.3656036 -16.647225 0 360600 -16.647226 -16.647226 0.085676518 -0.0048278099 0.76202683 -0.50016946 -16.647226 0 360700 -16.647226 -16.647226 -0.047729753 -0.063261829 0.14427726 -0.22420469 -16.647226 0 360800 -16.647226 -16.647226 -0.0052995529 0.047135834 -0.01359641 -0.049438083 -16.647226 0 360900 -16.647226 -16.647226 -0.0059967647 -0.0056994647 0.0012184316 -0.013509261 -16.647226 0 360903 -16.647226 -16.647226 8.8515372e-05 0.0025307383 -0.00082886705 -0.0014363252 -16.647226 0 Loop time of 1.42632 on 1 procs for 485 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 = -16.6466482812 -16.6472263201 -16.6472263201 Force two-norm initial, final = 0.131936 2.20383e-06 Force max component initial, final = 0.123917 1.49362e-06 Final line search alpha, max atom move = 1 1.49362e-06 Iterations, force evaluations = 485 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2388 | 1.2388 | 1.2388 | 0.0 | 86.85 Neigh | 0.017208 | 0.017208 | 0.017208 | 0.0 | 1.21 Comm | 0.04263 | 0.04263 | 0.04263 | 0.0 | 2.99 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.04 Other | | 0.1269 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62978 ave 62978 max 62978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62978 Ave neighs/atom = 542.914 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 : 360903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360903 -16.640989 -16.640989 56.519496 -17.611628 12.336692 174.83342 -16.640989 0 361000 -16.641385 -16.641385 2.5279637 2.4576259 1.6499458 3.4763193 -16.641385 0 361100 -16.641385 -16.641385 0.038710507 0.051896851 -0.0041606369 0.068395308 -16.641385 0 361200 -16.641385 -16.641385 0.0030943145 0.0038588586 0.0020222262 0.0034018587 -16.641385 0 361237 -16.641385 -16.641385 -7.3600395e-05 -4.9098334e-05 -8.4650999e-05 -8.7051852e-05 -16.641385 0 Loop time of 1.17032 on 1 procs for 334 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 = -16.6409886919 -16.6413851138 -16.6413851138 Force two-norm initial, final = 0.109689 1.12179e-07 Force max component initial, final = 0.103179 5.13739e-08 Final line search alpha, max atom move = 1 5.13739e-08 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9548 | 0.9548 | 0.9548 | 0.0 | 81.58 Neigh | 0.013113 | 0.013113 | 0.013113 | 0.0 | 1.12 Comm | 0.053511 | 0.053511 | 0.053511 | 0.0 | 4.57 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.04 Other | | 0.1484 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62898 ave 62898 max 62898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62898 Ave neighs/atom = 542.224 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361237 -16.636622 -16.636622 42.860178 -14.097141 9.000247 133.67743 -16.636622 0 361300 -16.636857 -16.636857 -3.3630412 -5.0238439 -3.9162053 -1.1490743 -16.636857 0 361400 -16.636861 -16.636861 0.18342942 0.17647401 0.052527711 0.32128655 -16.636861 0 361500 -16.636861 -16.636861 -0.056548133 -0.075479612 -0.16128454 0.067119751 -16.636861 0 361592 -16.636861 -16.636861 -2.959733e-06 0.00013610813 -0.00022189175 7.6904425e-05 -16.636861 0 Loop time of 0.749967 on 1 procs for 355 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6366223893 -16.6368612981 -16.6368612981 Force two-norm initial, final = 0.0839533 1.6145e-06 Force max component initial, final = 0.0789154 4.30096e-07 Final line search alpha, max atom move = 0.5 2.15048e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62339 | 0.62339 | 0.62339 | 0.0 | 83.12 Neigh | 0.021894 | 0.021894 | 0.021894 | 0.0 | 2.92 Comm | 0.02789 | 0.02789 | 0.02789 | 0.0 | 3.72 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.06 Other | | 0.07625 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361592 -16.63352 -16.63352 29.604551 -11.946795 6.2929888 94.46746 -16.63352 0 361600 -16.633605 -16.633605 -17.89278 0.91866479 -56.901775 2.3047696 -16.633605 0 361700 -16.633642 -16.633642 0.27278083 0.49507757 0.18225404 0.14101087 -16.633642 0 361800 -16.633642 -16.633642 0.012874239 -0.043714516 0.11679279 -0.034455561 -16.633642 0 361900 -16.633642 -16.633642 0.00062731839 -0.0037293654 0.00022619705 0.0053851236 -16.633642 0 362000 -16.633642 -16.633642 0.00012153693 1.4731534e-05 1.3695665e-05 0.00033618358 -16.633642 0 362100 -16.633642 -16.633642 6.7360234e-06 7.3184455e-06 1.0926249e-05 1.9633756e-06 -16.633642 0 362200 -16.633642 -16.633642 -1.2930055e-06 7.4583672e-07 -1.964086e-06 -2.6607672e-06 -16.633642 0 362300 -16.633642 -16.633642 -6.7614352e-09 -8.6485903e-09 -4.9730603e-09 -6.6626551e-09 -16.633642 0 362305 -16.633642 -16.633642 2.6176067e-09 -4.0048664e-09 1.5835055e-09 1.0274181e-08 -16.633642 0 Loop time of 1.20283 on 1 procs for 713 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 = -16.6335204218 -16.6336417368 -16.6336417368 Force two-norm initial, final = 0.0594456 7.99874e-12 Force max component initial, final = 0.0557817 6.06673e-12 Final line search alpha, max atom move = 1 6.06673e-12 Iterations, force evaluations = 713 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0342 | 1.0342 | 1.0342 | 0.0 | 85.98 Neigh | 0.0062819 | 0.0062819 | 0.0062819 | 0.0 | 0.52 Comm | 0.040699 | 0.040699 | 0.040699 | 0.0 | 3.38 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.02 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.06 Other | | 0.1207 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 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 : 362305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362305 -16.631669 -16.631669 19.162581 -4.7155781 4.336735 57.866585 -16.631669 0 362400 -16.631714 -16.631714 0.2035531 0.12548382 0.89341156 -0.40823607 -16.631714 0 362500 -16.631714 -16.631714 0.09310029 0.071931232 0.26694451 -0.059574869 -16.631714 0 362600 -16.631714 -16.631714 0.03503146 0.024409848 0.097230001 -0.016545468 -16.631714 0 362700 -16.631714 -16.631714 -0.016207177 -0.0044010635 -0.011205771 -0.033014698 -16.631714 0 362800 -16.631714 -16.631714 0.0001007144 1.0695632e-05 2.0101665e-05 0.0002713459 -16.631714 0 362900 -16.631714 -16.631714 3.8408657e-06 -2.2362436e-05 9.4904443e-06 2.4394589e-05 -16.631714 0 362905 -16.631714 -16.631714 -3.8059399e-06 -1.7550337e-05 3.5552932e-05 -2.9420415e-05 -16.631714 0 Loop time of 1.19834 on 1 procs for 600 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 = -16.6316689282 -16.6317137792 -16.6317137792 Force two-norm initial, final = 0.0361952 2.98718e-08 Force max component initial, final = 0.0341753 2.09993e-08 Final line search alpha, max atom move = 1 2.09993e-08 Iterations, force evaluations = 600 1199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97915 | 0.97915 | 0.97915 | 0.0 | 81.71 Neigh | 0.045666 | 0.045666 | 0.045666 | 0.0 | 3.81 Comm | 0.035966 | 0.035966 | 0.035966 | 0.0 | 3.00 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.06 Other | | 0.1366 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 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 : 362905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362905 -16.631051 -16.631051 6.3266622 -1.538658 1.331467 19.187178 -16.631051 0 363000 -16.631056 -16.631056 -0.027861105 0.125277 0.032809835 -0.24167015 -16.631056 0 363100 -16.631056 -16.631056 0.027425878 0.035089876 -0.012226505 0.059414262 -16.631056 0 363200 -16.631056 -16.631056 -0.0073554636 -0.014002767 -0.0055531377 -0.002510486 -16.631056 0 363282 -16.631056 -16.631056 5.524993e-07 -3.2795351e-07 2.6235558e-06 -6.3810443e-07 -16.631056 0 Loop time of 0.741985 on 1 procs for 377 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6310507911 -16.6310559543 -16.6310559543 Force two-norm initial, final = 0.0120195 1.048e-07 Force max component initial, final = 0.011333 2.03752e-08 Final line search alpha, max atom move = 0.5 1.01876e-08 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64111 | 0.64111 | 0.64111 | 0.0 | 86.40 Neigh | 0.0026929 | 0.0026929 | 0.0026929 | 0.0 | 0.36 Comm | 0.022036 | 0.022036 | 0.022036 | 0.0 | 2.97 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.05 Other | | 0.07567 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 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 : 363282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363282 -16.631666 -16.631666 -5.5171148 2.0648304 -0.89712405 -17.719051 -16.631666 0 363300 -16.63167 -16.63167 -0.45909074 -0.27383005 -0.3721419 -0.73130026 -16.63167 0 363400 -16.63167 -16.63167 -0.011840968 -0.054204914 -0.017482684 0.036164694 -16.63167 0 363500 -16.63167 -16.63167 -0.002706009 -0.0018475102 0.010073477 -0.016343993 -16.63167 0 363551 -16.63167 -16.63167 0.00043319904 0.00023872625 0.00017073923 0.00089013163 -16.63167 0 Loop time of 0.500076 on 1 procs for 269 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 = -16.6316660266 -16.6316702994 -16.6316702994 Force two-norm initial, final = 0.0110898 8.91245e-07 Force max component initial, final = 0.0104662 5.25781e-07 Final line search alpha, max atom move = 1 5.25781e-07 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40461 | 0.40461 | 0.40461 | 0.0 | 80.91 Neigh | 0.0020869 | 0.0020869 | 0.0020869 | 0.0 | 0.42 Comm | 0.015907 | 0.015907 | 0.015907 | 0.0 | 3.18 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.01 Modify | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.07 Other | | 0.07706 | | | 15.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 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 : 363551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363551 -16.633515 -16.633515 -16.825395 5.7616344 -3.518103 -52.719716 -16.633515 0 363600 -16.633555 -16.633555 1.4941705 3.2032273 2.2606152 -0.98133095 -16.633555 0 363700 -16.633556 -16.633556 -0.022614908 -0.0239652 -0.070722099 0.026842575 -16.633556 0 363800 -16.633556 -16.633556 0.00012722837 0.0002241682 0.0016366839 -0.001479167 -16.633556 0 363835 -16.633556 -16.633556 -1.0398919e-05 -0.0011936765 0.00040089965 0.0007615801 -16.633556 0 Loop time of 0.571428 on 1 procs for 284 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 = -16.6335153882 -16.633555626 -16.633555626 Force two-norm initial, final = 0.0330883 8.75392e-07 Force max component initial, final = 0.0311393 7.04974e-07 Final line search alpha, max atom move = 1 7.04974e-07 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48817 | 0.48817 | 0.48817 | 0.0 | 85.43 Neigh | 0.0060465 | 0.0060465 | 0.0060465 | 0.0 | 1.06 Comm | 0.029524 | 0.029524 | 0.029524 | 0.0 | 5.17 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.07 Other | | 0.04721 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363835 -16.636609 -16.636609 -27.629554 9.993724 -5.8290034 -87.053383 -16.636609 0 363900 -16.63672 -16.63672 -4.9967286 -5.8878666 -4.5172637 -4.5850555 -16.63672 0 364000 -16.636721 -16.636721 -0.039446291 -0.10549191 -0.069512039 0.056665074 -16.636721 0 364100 -16.636721 -16.636721 -0.093881752 -0.0052292732 -0.11783345 -0.15858254 -16.636721 0 364200 -16.636721 -16.636721 -0.071580147 -0.096731415 0.031656477 -0.1496655 -16.636721 0 364266 -16.636721 -16.636721 0.010324001 -0.008327401 0.024839412 0.014459993 -16.636721 0 Loop time of 0.724416 on 1 procs for 431 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 = -16.6366094806 -16.6367214914 -16.6367214914 Force two-norm initial, final = 0.0546805 1.83791e-05 Force max component initial, final = 0.0514134 1.46678e-05 Final line search alpha, max atom move = 1 1.46678e-05 Iterations, force evaluations = 431 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58465 | 0.58465 | 0.58465 | 0.0 | 80.71 Neigh | 0.025064 | 0.025064 | 0.025064 | 0.0 | 3.46 Comm | 0.025606 | 0.025606 | 0.025606 | 0.0 | 3.53 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.07 Other | | 0.08843 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 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 : 364266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364266 -16.64097 -16.64097 -39.295402 12.092198 -8.6998116 -121.27859 -16.64097 0 364300 -16.641177 -16.641177 1.2628371 4.6529911 -5.5933425 4.7288626 -16.641177 0 364400 -16.641189 -16.641189 0.026047255 -0.059278688 0.15599222 -0.01857177 -16.641189 0 364500 -16.641189 -16.641189 0.18245733 0.24513072 0.14862317 0.15361809 -16.641189 0 364600 -16.641189 -16.641189 -0.013691828 -0.0050347519 0.0072855103 -0.043326243 -16.641189 0 364700 -16.641189 -16.641189 0.00054589833 -0.00050877801 0.00070540071 0.0014410723 -16.641189 0 364800 -16.641189 -16.641189 0.00028606504 -3.578059e-06 0.00057312044 0.00028865274 -16.641189 0 364900 -16.641189 -16.641189 0.00053547194 0.00038862211 0.00089728593 0.00032050777 -16.641189 0 364926 -16.641189 -16.641189 -0.00025031362 -8.2048583e-05 -0.00043119701 -0.00023769528 -16.641189 0 Loop time of 1.25998 on 1 procs for 660 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6409697756 -16.6411894929 -16.6411894929 Force two-norm initial, final = 0.076058 3.06918e-07 Force max component initial, final = 0.0716143 2.54563e-07 Final line search alpha, max atom move = 1 2.54563e-07 Iterations, force evaluations = 660 1319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0236 | 1.0236 | 1.0236 | 0.0 | 81.24 Neigh | 0.024841 | 0.024841 | 0.024841 | 0.0 | 1.97 Comm | 0.067531 | 0.067531 | 0.067531 | 0.0 | 5.36 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.06 Other | | 0.1431 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 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 : 364926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364926 -16.64662 -16.64662 -49.031609 15.170397 -10.377151 -151.88807 -16.64662 0 365000 -16.646974 -16.646974 -9.9248833 3.6138584 -14.466902 -18.921606 -16.646974 0 365100 -16.646977 -16.646977 -0.58145662 -0.5750851 -0.67312939 -0.49615538 -16.646977 0 365200 -16.646977 -16.646977 -0.24173732 -0.45216975 -0.21812104 -0.054921168 -16.646977 0 365300 -16.646977 -16.646977 -0.00073020312 0.0011461795 -0.011446104 0.0081093153 -16.646977 0 365400 -16.646977 -16.646977 -0.0026677122 0.00094275912 -0.0048694629 -0.0040764328 -16.646977 0 365500 -16.646977 -16.646977 6.0546877e-05 4.3212155e-05 -1.9175552e-05 0.00015760403 -16.646977 0 Loop time of 1.40817 on 1 procs for 574 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6466201963 -16.6469769718 -16.6469769718 Force two-norm initial, final = 0.0953427 1.07169e-07 Force max component initial, final = 0.0896671 9.30424e-08 Final line search alpha, max atom move = 1 9.30424e-08 Iterations, force evaluations = 574 1147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1611 | 1.1611 | 1.1611 | 0.0 | 82.45 Neigh | 0.017405 | 0.017405 | 0.017405 | 0.0 | 1.24 Comm | 0.051506 | 0.051506 | 0.051506 | 0.0 | 3.66 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.01 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.05 Other | | 0.1773 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 Neighbor list builds = 14 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 : 365500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365500 -16.653549 -16.653549 -59.275282 16.340348 -12.832186 -181.33401 -16.653549 0 365600 -16.654065 -16.654065 -0.93757819 1.1292092 -3.5471815 -0.39476229 -16.654065 0 365700 -16.654066 -16.654066 0.083420006 -0.0062543293 0.14939508 0.10711927 -16.654066 0 365800 -16.654066 -16.654066 0.0009883381 0.00038594363 -0.00098282353 0.0035618942 -16.654066 0 365873 -16.654066 -16.654066 1.5225013e-06 2.0027734e-05 -2.6623784e-05 1.1163554e-05 -16.654066 0 Loop time of 1.17777 on 1 procs for 373 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 = -16.6535487208 -16.6540658325 -16.6540658325 Force two-norm initial, final = 0.113792 7.47811e-07 Force max component initial, final = 0.107017 1.32933e-07 Final line search alpha, max atom move = 0.5 6.64663e-08 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.001 | 1.001 | 1.001 | 0.0 | 84.99 Neigh | 0.016192 | 0.016192 | 0.016192 | 0.0 | 1.37 Comm | 0.06253 | 0.06253 | 0.06253 | 0.0 | 5.31 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.04 Other | | 0.09745 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62867 ave 62867 max 62867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62867 Ave neighs/atom = 541.957 Neighbor list builds = 15 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 : 365873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365873 -16.661669 -16.661669 -67.388858 18.075772 -14.381804 -205.86054 -16.661669 0 365900 -16.662305 -16.662305 -10.563432 6.1188586 -12.709399 -25.099757 -16.662305 0 366000 -16.662351 -16.662351 1.4492538 -0.11684532 -0.13331674 4.5979236 -16.662351 0 366100 -16.662351 -16.662351 0.37132946 0.99400762 0.17085481 -0.050874037 -16.662351 0 366200 -16.662352 -16.662352 -0.14236427 -0.16454921 0.014907871 -0.27745148 -16.662352 0 366300 -16.662352 -16.662352 -0.12815379 -0.064483352 -0.21195678 -0.10802125 -16.662352 0 366400 -16.662352 -16.662352 -0.0013777919 -0.0016258874 -0.0012038809 -0.0013036074 -16.662352 0 366500 -16.662352 -16.662352 -3.9497348e-06 3.3193097e-05 -2.0537839e-05 -2.4504463e-05 -16.662352 0 366595 -16.662352 -16.662352 1.3078024e-08 -7.1906292e-08 -1.0605623e-07 2.171966e-07 -16.662352 0 Loop time of 1.67561 on 1 procs for 722 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 = -16.6616691264 -16.6623517777 -16.6623517777 Force two-norm initial, final = 0.129253 4.89664e-09 Force max component initial, final = 0.121448 1.25248e-09 Final line search alpha, max atom move = 0.5 6.26241e-10 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3777 | 1.3777 | 1.3777 | 0.0 | 82.22 Neigh | 0.037483 | 0.037483 | 0.037483 | 0.0 | 2.24 Comm | 0.055612 | 0.055612 | 0.055612 | 0.0 | 3.32 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.013138 | 0.013138 | 0.013138 | 0.0 | 0.78 Other | | 0.1915 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62939 ave 62939 max 62939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62939 Ave neighs/atom = 542.578 Neighbor list builds = 19 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366595 -16.670778 -16.670778 -74.296539 17.643699 -15.541158 -224.99216 -16.670778 0 366600 -16.671313 -16.671313 -73.181721 -27.089403 -45.219103 -147.23666 -16.671313 0 366700 -16.671605 -16.671605 0.028790884 -0.10632293 0.092532741 0.10016284 -16.671605 0 366800 -16.671606 -16.671606 0.018911282 0.23779629 0.0083377613 -0.18940021 -16.671606 0 366900 -16.671606 -16.671606 0.00031908034 -0.0063486774 -0.023679628 0.030985546 -16.671606 0 367000 -16.671606 -16.671606 0.0037310578 0.0015223213 0.0032826847 0.0063881673 -16.671606 0 367100 -16.671606 -16.671606 -0.00011665808 -0.00012352076 -0.00012775861 -9.8694872e-05 -16.671606 0 367106 -16.671606 -16.671606 6.0377477e-05 0.00015828101 -0.00010233961 0.00012519103 -16.671606 0 Loop time of 1.34643 on 1 procs for 511 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 = -16.6707782395 -16.6716059346 -16.6716059346 Force two-norm initial, final = 0.141182 1.34207e-07 Force max component initial, final = 0.13268 9.32887e-08 Final line search alpha, max atom move = 1 9.32887e-08 Iterations, force evaluations = 511 1021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1216 | 1.1216 | 1.1216 | 0.0 | 83.30 Neigh | 0.023896 | 0.023896 | 0.023896 | 0.0 | 1.77 Comm | 0.077056 | 0.077056 | 0.077056 | 0.0 | 5.72 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.05 Other | | 0.1231 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 21 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 : 367106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367106 -16.680457 -16.680457 -75.927821 16.482424 -15.030244 -229.23564 -16.680457 0 367200 -16.681338 -16.681338 1.1413589 1.7143198 3.2206241 -1.5108671 -16.681338 0 367300 -16.681341 -16.681341 -0.36408731 -0.41223648 -0.51508655 -0.1649389 -16.681341 0 367400 -16.681341 -16.681341 -0.00034124265 -0.00093167119 0.0050552904 -0.0051473472 -16.681341 0 367500 -16.681341 -16.681341 -0.00035764311 7.9173615e-05 -0.00061073086 -0.00054137209 -16.681341 0 367600 -16.681341 -16.681341 -0.00022421483 1.5425536e-05 -0.00026382268 -0.00042424733 -16.681341 0 367700 -16.681341 -16.681341 -1.4775936e-06 -1.2956328e-07 -1.7997174e-06 -2.5035002e-06 -16.681341 0 367800 -16.681341 -16.681341 -1.7324784e-07 -4.6886538e-07 -1.2937696e-07 7.8498819e-08 -16.681341 0 367818 -16.681341 -16.681341 9.1463492e-09 1.6389935e-08 1.168696e-08 -6.3784682e-10 -16.681341 0 Loop time of 1.6723 on 1 procs for 712 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 = -16.6804572339 -16.6813413831 -16.6813413831 Force two-norm initial, final = 0.144007 3.03844e-11 Force max component initial, final = 0.135122 9.6555e-12 Final line search alpha, max atom move = 0.5 4.82775e-12 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.411 | 1.411 | 1.411 | 0.0 | 84.38 Neigh | 0.012035 | 0.012035 | 0.012035 | 0.0 | 0.72 Comm | 0.058197 | 0.058197 | 0.058197 | 0.0 | 3.48 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.05 Other | | 0.19 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367818 -16.689909 -16.689909 -72.796048 13.493014 -15.249776 -216.63138 -16.689909 0 367900 -16.690707 -16.690707 -4.6992118 -3.3021056 -6.9293787 -3.8661511 -16.690707 0 368000 -16.69071 -16.69071 0.079089749 -0.20857012 0.20780226 0.23803711 -16.69071 0 368100 -16.69071 -16.69071 -0.015545741 -0.069337 0.0089586201 0.013741156 -16.69071 0 368200 -16.69071 -16.69071 -0.013398138 -0.014246027 -0.013912688 -0.0120357 -16.69071 0 368300 -16.69071 -16.69071 1.6146039e-05 5.0901523e-05 0.00044287795 -0.00044534136 -16.69071 0 368400 -16.69071 -16.69071 -4.3440511e-06 3.6862704e-05 -3.4832796e-05 -1.5062061e-05 -16.69071 0 368500 -16.69071 -16.69071 3.5210443e-07 9.2843819e-08 2.9266036e-08 9.3420343e-07 -16.69071 0 368585 -16.69071 -16.69071 -9.21432e-09 -1.461545e-08 -2.4605067e-08 1.1577557e-08 -16.69071 0 Loop time of 1.33361 on 1 procs for 767 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 = -16.6899094331 -16.6907101988 -16.6907101988 Force two-norm initial, final = 0.136208 2.01684e-11 Force max component initial, final = 0.127636 1.4492e-11 Final line search alpha, max atom move = 1 1.4492e-11 Iterations, force evaluations = 767 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0929 | 1.0929 | 1.0929 | 0.0 | 81.95 Neigh | 0.010923 | 0.010923 | 0.010923 | 0.0 | 0.82 Comm | 0.081173 | 0.081173 | 0.081173 | 0.0 | 6.09 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.06 Other | | 0.1476 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63090 ave 63090 max 63090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63090 Ave neighs/atom = 543.879 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 : 368585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368585 -16.697898 -16.697898 -61.981254 6.9724083 -11.73681 -181.17936 -16.697898 0 368600 -16.698361 -16.698361 -39.060344 -20.980706 -84.134974 -12.065351 -16.698361 0 368700 -16.698445 -16.698445 0.61938239 -1.3028232 1.4114342 1.7495362 -16.698445 0 368800 -16.698445 -16.698445 0.029415688 0.084504852 0.017529267 -0.013787056 -16.698445 0 368900 -16.698445 -16.698445 0.00010103712 9.7021429e-06 0.00025622496 3.7184276e-05 -16.698445 0 368940 -16.698445 -16.698445 -3.0376672e-07 -4.6264719e-05 3.9789999e-05 5.5634207e-06 -16.698445 0 Loop time of 0.792553 on 1 procs for 355 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6978984384 -16.6984450952 -16.6984450952 Force two-norm initial, final = 0.113669 1.42941e-07 Force max component initial, final = 0.106704 3.82247e-08 Final line search alpha, max atom move = 0.5 1.91124e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63971 | 0.63971 | 0.63971 | 0.0 | 80.72 Neigh | 0.018625 | 0.018625 | 0.018625 | 0.0 | 2.35 Comm | 0.034013 | 0.034013 | 0.034013 | 0.0 | 4.29 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.05 Other | | 0.09966 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 Neighbor list builds = 17 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 : 368940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368940 -16.702877 -16.702877 -37.289153 1.3787949 -4.7222975 -108.52396 -16.702877 0 369000 -16.703067 -16.703067 -0.4520737 0.77652678 -0.57501433 -1.5577335 -16.703067 0 369100 -16.703072 -16.703072 -0.41247181 0.35792666 -1.567331 -0.028011129 -16.703072 0 369200 -16.703073 -16.703073 -0.20702238 -0.57311633 0.14574603 -0.19369685 -16.703073 0 369300 -16.703073 -16.703073 -0.0045097197 -0.017862141 0.001455478 0.0028775034 -16.703073 0 369400 -16.703073 -16.703073 0.0024016609 0.0039609148 -0.0012124945 0.0044565623 -16.703073 0 369500 -16.703073 -16.703073 -1.8587998e-06 -3.4058267e-06 -1.2201924e-06 -9.5038026e-07 -16.703073 0 369502 -16.703073 -16.703073 2.662935e-06 2.2542781e-06 -9.9507365e-06 1.5685263e-05 -16.703073 0 Loop time of 0.866572 on 1 procs for 562 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 = -16.7028770658 -16.7030730634 -16.7030730634 Force two-norm initial, final = 0.0681316 1.10656e-08 Force max component initial, final = 0.0638934 9.23513e-09 Final line search alpha, max atom move = 1 9.23513e-09 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72779 | 0.72779 | 0.72779 | 0.0 | 83.99 Neigh | 0.013221 | 0.013221 | 0.013221 | 0.0 | 1.53 Comm | 0.032279 | 0.032279 | 0.032279 | 0.0 | 3.72 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00096774 | 0.00096774 | 0.00096774 | 0.0 | 0.11 Other | | 0.09216 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369502 -16.703525 -16.703525 -3.5565032 -5.0627921 4.9531295 -10.559847 -16.703525 0 369600 -16.703527 -16.703527 -0.0049245954 -0.0072816636 0.017085008 -0.024577131 -16.703527 0 369700 -16.703527 -16.703527 -0.00015843368 -0.00033875621 -0.00053073476 0.00039418992 -16.703527 0 369757 -16.703527 -16.703527 2.2170184e-06 -1.4267178e-05 1.9730537e-05 1.187696e-06 -16.703527 0 Loop time of 0.547471 on 1 procs for 255 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 = -16.7035253841 -16.7035272694 -16.7035272694 Force two-norm initial, final = 0.00785054 1.47663e-08 Force max component initial, final = 0.00621592 1.16137e-08 Final line search alpha, max atom move = 1 1.16137e-08 Iterations, force evaluations = 255 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4899 | 0.4899 | 0.4899 | 0.0 | 89.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01567 | 0.01567 | 0.01567 | 0.0 | 2.86 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.06 Other | | 0.04153 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63210 ave 63210 max 63210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63210 Ave neighs/atom = 544.914 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 : 369757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369757 -16.699639 -16.699639 31.363197 -14.009593 14.502036 93.597149 -16.699639 0 369800 -16.699771 -16.699771 -1.1853526 -3.3799992 2.9777474 -3.1538061 -16.699771 0 369900 -16.699775 -16.699775 -0.096646534 0.17410686 0.43849509 -0.90254155 -16.699775 0 370000 -16.699775 -16.699775 -0.50483245 -0.35944441 -0.32004555 -0.83500739 -16.699775 0 370100 -16.699775 -16.699775 0.054122888 0.33977405 0.031493874 -0.20889926 -16.699775 0 370200 -16.699775 -16.699775 -0.00045066617 -0.0058973743 0.0055897087 -0.0010443329 -16.699775 0 370300 -16.699775 -16.699775 -0.00038383353 -0.00043811019 -0.00030319022 -0.00041020018 -16.699775 0 370400 -16.699775 -16.699775 -5.8413192e-07 4.4506702e-06 4.8162567e-06 -1.1019323e-05 -16.699775 0 370463 -16.699775 -16.699775 -4.8061616e-09 -3.853973e-08 1.5761217e-08 8.3600284e-09 -16.699775 0 Loop time of 1.33813 on 1 procs for 706 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 = -16.6996391296 -16.6997751654 -16.6997751654 Force two-norm initial, final = 0.0599745 1.68506e-10 Force max component initial, final = 0.0550938 3.18898e-11 Final line search alpha, max atom move = 0.5 1.59449e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1391 | 1.1391 | 1.1391 | 0.0 | 85.13 Neigh | 0.010566 | 0.010566 | 0.010566 | 0.0 | 0.79 Comm | 0.051374 | 0.051374 | 0.051374 | 0.0 | 3.84 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.06 Other | | 0.136 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63090 ave 63090 max 63090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63090 Ave neighs/atom = 543.879 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 : 370463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370463 -16.692377 -16.692377 60.396363 -21.03662 22.159636 180.06607 -16.692377 0 370500 -16.692828 -16.692828 -16.195244 5.9072073 -40.650434 -13.842505 -16.692828 0 370600 -16.692852 -16.692852 0.12849709 0.74261692 0.027012256 -0.3841379 -16.692852 0 370700 -16.692852 -16.692852 0.0015199715 -0.00014134386 0.021786477 -0.017085219 -16.692852 0 370800 -16.692852 -16.692852 -0.000955148 -0.00096654056 -0.0018692321 -2.9671385e-05 -16.692852 0 370818 -16.692852 -16.692852 8.4828606e-08 -2.2246452e-06 1.3182951e-06 1.1608359e-06 -16.692852 0 Loop time of 0.733234 on 1 procs for 355 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6923768434 -16.6928516841 -16.6928516841 Force two-norm initial, final = 0.114458 6.50279e-08 Force max component initial, final = 0.106008 1.53715e-08 Final line search alpha, max atom move = 0.5 7.68575e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61711 | 0.61711 | 0.61711 | 0.0 | 84.16 Neigh | 0.012805 | 0.012805 | 0.012805 | 0.0 | 1.75 Comm | 0.037159 | 0.037159 | 0.037159 | 0.0 | 5.07 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.06 Other | | 0.06561 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63098 ave 63098 max 63098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63098 Ave neighs/atom = 543.948 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370818 -16.683446 -16.683446 79.876817 -22.214359 26.66904 235.17577 -16.683446 0 370900 -16.684205 -16.684205 -1.7945916 -3.1062533 -1.4116569 -0.86586463 -16.684205 0 371000 -16.68421 -16.68421 -0.0077130442 -0.38795777 0.33629296 0.028525678 -16.68421 0 371100 -16.68421 -16.68421 -0.0023326144 -0.0045224197 -0.0012077561 -0.0012676674 -16.68421 0 371192 -16.68421 -16.68421 4.0919689e-07 2.0842721e-07 -1.1201329e-06 2.1392963e-06 -16.68421 0 Loop time of 0.822662 on 1 procs for 374 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6834462333 -16.6842096064 -16.6842096064 Force two-norm initial, final = 0.148747 3.86555e-08 Force max component initial, final = 0.138492 9.59795e-09 Final line search alpha, max atom move = 0.5 4.79897e-09 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69126 | 0.69126 | 0.69126 | 0.0 | 84.03 Neigh | 0.016181 | 0.016181 | 0.016181 | 0.0 | 1.97 Comm | 0.022897 | 0.022897 | 0.022897 | 0.0 | 2.78 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.06 Other | | 0.09176 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 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 : 371192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371192 -16.674255 -16.674255 84.007742 -26.585256 26.440539 252.16794 -16.674255 0 371200 -16.674863 -16.674863 -51.856209 -12.314899 -123.4805 -19.773227 -16.674863 0 371300 -16.675111 -16.675111 2.8127292 0.52048637 6.3212275 1.5964738 -16.675111 0 371400 -16.675115 -16.675115 0.011121223 -0.86666763 0.1600025 0.7400288 -16.675115 0 371500 -16.675115 -16.675115 0.26755529 0.043612352 0.40941868 0.34963484 -16.675115 0 371600 -16.675115 -16.675115 -0.038417985 -0.035378626 -0.12407252 0.044197194 -16.675115 0 371627 -16.675115 -16.675115 -0.00033663701 -0.00030026145 -0.0007175533 7.9037312e-06 -16.675115 0 Loop time of 0.784129 on 1 procs for 435 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.674255062 -16.6751151879 -16.6751151879 Force two-norm initial, final = 0.159457 1.24124e-06 Force max component initial, final = 0.148554 4.22859e-07 Final line search alpha, max atom move = 0.5 2.11429e-07 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65266 | 0.65266 | 0.65266 | 0.0 | 83.23 Neigh | 0.017708 | 0.017708 | 0.017708 | 0.0 | 2.26 Comm | 0.041516 | 0.041516 | 0.041516 | 0.0 | 5.29 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.06 Other | | 0.07162 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 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 : 371627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371627 -16.665639 -16.665639 81.810526 -25.416436 24.580382 246.26763 -16.665639 0 371700 -16.666437 -16.666437 1.7962079 -1.7878723 5.4959442 1.6805517 -16.666437 0 371800 -16.666443 -16.666443 -1.2908336 -1.9459898 -0.29723747 -1.6292737 -16.666443 0 371900 -16.666443 -16.666443 -0.0010820117 -0.005483685 0.009669088 -0.0074314379 -16.666443 0 372000 -16.666443 -16.666443 -0.003609886 0.0052596084 -0.0093237605 -0.0067655059 -16.666443 0 372100 -16.666443 -16.666443 -0.0012036759 -0.0066176377 0.0055657 -0.00255909 -16.666443 0 372200 -16.666443 -16.666443 -0.0013474113 -0.0013387228 0.00062822262 -0.0033317339 -16.666443 0 372300 -16.666443 -16.666443 -0.00093116655 0.00065679782 -0.0023778212 -0.0010724763 -16.666443 0 372333 -16.666443 -16.666443 3.0343587e-06 1.7824154e-05 -2.1868083e-05 1.3147006e-05 -16.666443 0 Loop time of 2.04786 on 1 procs for 706 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6656388871 -16.6664433133 -16.6664433133 Force two-norm initial, final = 0.15539 5.41108e-07 Force max component initial, final = 0.145137 9.30856e-08 Final line search alpha, max atom move = 0.5 4.65428e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6524 | 1.6524 | 1.6524 | 0.0 | 80.69 Neigh | 0.039685 | 0.039685 | 0.039685 | 0.0 | 1.94 Comm | 0.087964 | 0.087964 | 0.087964 | 0.0 | 4.30 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.04 Other | | 0.2667 | | | 13.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63074 ave 63074 max 63074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63074 Ave neighs/atom = 543.741 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 : 372333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372333 -16.658052 -16.658052 72.939906 -24.154009 21.521543 221.45219 -16.658052 0 372400 -16.658692 -16.658692 -3.0560121 -6.5666234 1.3270709 -3.9284838 -16.658692 0 372500 -16.6587 -16.6587 -0.95546652 0.94373056 -1.276638 -2.5334921 -16.6587 0 372600 -16.658703 -16.658703 0.25300457 1.0317511 -1.0531397 0.7804023 -16.658703 0 372700 -16.658703 -16.658703 -0.12078747 -0.2119999 -0.23663241 0.086269913 -16.658703 0 372800 -16.658703 -16.658703 -0.005435674 0.024918603 -0.012050103 -0.029175522 -16.658703 0 372900 -16.658703 -16.658703 -4.0168821e-05 -0.00018121306 0.00014473998 -8.4033385e-05 -16.658703 0 373000 -16.658703 -16.658703 -8.2266223e-07 -7.2259447e-07 -1.7328202e-06 -1.2571975e-08 -16.658703 0 373023 -16.658703 -16.658703 1.5076499e-06 2.287021e-06 2.175629e-06 6.0299791e-08 -16.658703 0 Loop time of 1.41381 on 1 procs for 690 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 = -16.6580518103 -16.6587030264 -16.6587030264 Force two-norm initial, final = 0.139738 2.00966e-09 Force max component initial, final = 0.130566 1.34902e-09 Final line search alpha, max atom move = 1 1.34902e-09 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1604 | 1.1604 | 1.1604 | 0.0 | 82.07 Neigh | 0.017405 | 0.017405 | 0.017405 | 0.0 | 1.23 Comm | 0.056457 | 0.056457 | 0.056457 | 0.0 | 3.99 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.06 Other | | 0.1786 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63018 ave 63018 max 63018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63018 Ave neighs/atom = 543.259 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 : 373023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373023 -16.651662 -16.651662 62.109141 -20.817241 17.76833 189.37633 -16.651662 0 373100 -16.652135 -16.652135 12.172426 8.9644621 17.208582 10.344233 -16.652135 0 373200 -16.652139 -16.652139 -0.0087422897 -0.07601739 0.073375765 -0.023585244 -16.652139 0 373300 -16.652139 -16.652139 -0.00017156702 -0.0032030817 0.0039221129 -0.0012337323 -16.652139 0 373400 -16.652139 -16.652139 -0.00012626888 -9.29713e-05 -9.7172969e-05 -0.00018866237 -16.652139 0 373448 -16.652139 -16.652139 -4.2886335e-05 -6.6361433e-05 -1.8637487e-05 -4.3660084e-05 -16.652139 0 Loop time of 0.861547 on 1 procs for 425 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 = -16.6516621751 -16.6521390018 -16.6521390018 Force two-norm initial, final = 0.119373 5.19556e-08 Force max component initial, final = 0.111697 3.91558e-08 Final line search alpha, max atom move = 1 3.91558e-08 Iterations, force evaluations = 425 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65511 | 0.65511 | 0.65511 | 0.0 | 76.04 Neigh | 0.013643 | 0.013643 | 0.013643 | 0.0 | 1.58 Comm | 0.02489 | 0.02489 | 0.02489 | 0.0 | 2.89 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.05 Other | | 0.1673 | | | 19.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373448 -16.646551 -16.646551 49.843439 -17.139156 14.155225 152.51425 -16.646551 0 373500 -16.646857 -16.646857 1.1085008 0.86124012 1.1826245 1.2816377 -16.646857 0 373600 -16.646863 -16.646863 0.18486162 0.62261099 -0.83951486 0.77148874 -16.646863 0 373700 -16.646863 -16.646863 0.020405401 0.022735081 0.027754265 0.010726856 -16.646863 0 373800 -16.646863 -16.646863 0.038443584 0.0056454814 0.064125456 0.045559815 -16.646863 0 373900 -16.646863 -16.646863 0.0048633769 0.012030961 -0.0001995788 0.0027587482 -16.646863 0 374000 -16.646863 -16.646863 0.00015972365 7.9334783e-05 0.00022207776 0.0001777584 -16.646863 0 374100 -16.646863 -16.646863 6.0545135e-06 1.5317592e-06 1.125321e-05 5.3785709e-06 -16.646863 0 374125 -16.646863 -16.646863 -9.5438899e-06 -4.201649e-06 -1.4033621e-05 -1.03964e-05 -16.646863 0 Loop time of 1.11702 on 1 procs for 677 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6465510129 -16.6468631362 -16.6468631362 Force two-norm initial, final = 0.0961076 1.39458e-08 Force max component initial, final = 0.0899846 8.28198e-09 Final line search alpha, max atom move = 1 8.28198e-09 Iterations, force evaluations = 677 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93552 | 0.93552 | 0.93552 | 0.0 | 83.75 Neigh | 0.01417 | 0.01417 | 0.01417 | 0.0 | 1.27 Comm | 0.039554 | 0.039554 | 0.039554 | 0.0 | 3.54 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.07 Other | | 0.1268 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62978 ave 62978 max 62978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62978 Ave neighs/atom = 542.914 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374125 -16.642728 -16.642728 37.93543 -13.39181 10.67553 116.52257 -16.642728 0 374200 -16.642905 -16.642905 -0.4267548 -0.27226588 -0.59083421 -0.41716431 -16.642905 0 374300 -16.642907 -16.642907 0.01037321 0.015912327 0.024839188 -0.0096318852 -16.642907 0 374372 -16.642907 -16.642907 -0.0078461666 -0.0088814792 -0.00078302258 -0.013873998 -16.642907 0 Loop time of 0.487921 on 1 procs for 247 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 = -16.6427278205 -16.6429068585 -16.6429068585 Force two-norm initial, final = 0.0732659 9.7786e-06 Force max component initial, final = 0.068768 8.18795e-06 Final line search alpha, max atom move = 1 8.18795e-06 Iterations, force evaluations = 247 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40833 | 0.40833 | 0.40833 | 0.0 | 83.69 Neigh | 0.0066807 | 0.0066807 | 0.0066807 | 0.0 | 1.37 Comm | 0.031768 | 0.031768 | 0.031768 | 0.0 | 6.51 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.06 Other | | 0.04079 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374372 -16.640197 -16.640197 24.448493 -10.048318 7.0882703 76.305528 -16.640197 0 374400 -16.64027 -16.64027 0.31598018 1.0485711 0.16520356 -0.26583415 -16.64027 0 374500 -16.640276 -16.640276 -0.59561877 -0.78432105 -0.66620609 -0.33632916 -16.640276 0 374600 -16.640276 -16.640276 -0.016370882 0.0083106075 0.0071313481 -0.064554602 -16.640276 0 374700 -16.640276 -16.640276 -0.005843036 -0.0094042321 -0.0092933759 0.0011685001 -16.640276 0 374800 -16.640276 -16.640276 -0.00018625864 -3.1700437e-05 -0.00011032555 -0.00041674992 -16.640276 0 374900 -16.640276 -16.640276 -3.4363967e-05 6.100819e-06 -7.0404947e-05 -3.8787774e-05 -16.640276 0 374929 -16.640276 -16.640276 9.3576647e-06 2.3647739e-05 7.1802464e-06 -2.7549912e-06 -16.640276 0 Loop time of 1.46481 on 1 procs for 557 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 = -16.640196687 -16.6402759045 -16.6402759045 Force two-norm initial, final = 0.0481075 2.22273e-08 Force max component initial, final = 0.0450427 1.39613e-08 Final line search alpha, max atom move = 1 1.39613e-08 Iterations, force evaluations = 557 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2877 | 1.2877 | 1.2877 | 0.0 | 87.91 Neigh | 0.0071557 | 0.0071557 | 0.0071557 | 0.0 | 0.49 Comm | 0.046261 | 0.046261 | 0.046261 | 0.0 | 3.16 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.05 Other | | 0.1228 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62898 ave 62898 max 62898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62898 Ave neighs/atom = 542.224 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374929 -16.638936 -16.638936 12.631532 -3.557326 3.421104 38.030818 -16.638936 0 375000 -16.638956 -16.638956 -0.16905833 -0.32492343 -0.2561972 0.073945644 -16.638956 0 375100 -16.638956 -16.638956 0.13671739 0.018308935 0.072888144 0.3189551 -16.638956 0 375176 -16.638956 -16.638956 -0.0039176571 -0.0049754038 -0.0043817474 -0.0023958201 -16.638956 0 Loop time of 0.571035 on 1 procs for 247 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6389362763 -16.6389563776 -16.6389563776 Force two-norm initial, final = 0.0238836 5.48002e-06 Force max component initial, final = 0.0224525 2.9376e-06 Final line search alpha, max atom move = 1 2.9376e-06 Iterations, force evaluations = 247 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47251 | 0.47251 | 0.47251 | 0.0 | 82.75 Neigh | 0.0046222 | 0.0046222 | 0.0046222 | 0.0 | 0.81 Comm | 0.023547 | 0.023547 | 0.023547 | 0.0 | 4.12 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.05 Other | | 0.07003 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 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 : 375176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375176 -16.638941 -16.638941 -0.037273145 -0.37197039 0.33935604 -0.079205087 -16.638941 0 375200 -16.638941 -16.638941 -0.0010089375 -0.00097146736 -0.0011383719 -0.00091697333 -16.638941 0 375300 -16.638941 -16.638941 0.00012820651 1.8055538e-05 0.0004458551 -7.9291119e-05 -16.638941 0 375400 -16.638941 -16.638941 1.9128033e-05 1.0420578e-05 3.4995965e-05 1.1967555e-05 -16.638941 0 375500 -16.638941 -16.638941 4.7748098e-06 2.4397361e-06 2.6547457e-05 -1.4662763e-05 -16.638941 0 375600 -16.638941 -16.638941 -1.2296153e-06 1.0788297e-06 -1.6698624e-06 -3.0978132e-06 -16.638941 0 375700 -16.638941 -16.638941 3.0339203e-09 -1.9847539e-09 3.3342633e-09 7.7522514e-09 -16.638941 0 375722 -16.638941 -16.638941 -8.9674941e-10 7.3062819e-09 8.8494691e-09 -1.8845999e-08 -16.638941 0 Loop time of 1.47594 on 1 procs for 546 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 = -16.6389412709 -16.6389412755 -16.6389412755 Force two-norm initial, final = 0.00032847 1.33453e-11 Force max component initial, final = 0.000219619 1.11271e-11 Final line search alpha, max atom move = 1 1.11271e-11 Iterations, force evaluations = 546 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2489 | 1.2489 | 1.2489 | 0.0 | 84.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037714 | 0.037714 | 0.037714 | 0.0 | 2.56 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.05 Other | | 0.1883 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 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 : 375722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375722 -16.640214 -16.640214 -11.019461 5.2778688 -3.1147883 -35.221463 -16.640214 0 375800 -16.640231 -16.640231 -0.52488745 0.48044557 -1.4297347 -0.62537318 -16.640231 0 375900 -16.640232 -16.640232 -0.088834984 -0.097127504 -0.12598967 -0.04338778 -16.640232 0 376000 -16.640232 -16.640232 -0.012742932 -0.1581835 0.21951042 -0.099555719 -16.640232 0 376100 -16.640232 -16.640232 0.0054638679 0.0048700952 0.0070972232 0.0044242855 -16.640232 0 376200 -16.640232 -16.640232 -1.2740522e-05 -1.0915242e-05 -1.1557618e-05 -1.5748707e-05 -16.640232 0 376300 -16.640232 -16.640232 1.0079114e-06 4.8012753e-07 1.9800116e-06 5.63595e-07 -16.640232 0 376359 -16.640232 -16.640232 -1.2293171e-08 -1.1281211e-08 -2.5534413e-08 -6.3889871e-11 -16.640232 0 Loop time of 2.13623 on 1 procs for 637 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 = -16.6402137349 -16.6402317874 -16.6402317874 Force two-norm initial, final = 0.0222668 3.34595e-11 Force max component initial, final = 0.0207955 1.50751e-11 Final line search alpha, max atom move = 0.5 7.53757e-12 Iterations, force evaluations = 637 1273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7932 | 1.7932 | 1.7932 | 0.0 | 83.94 Neigh | 0.0056653 | 0.0056653 | 0.0056653 | 0.0 | 0.27 Comm | 0.09265 | 0.09265 | 0.09265 | 0.0 | 4.34 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.04 Other | | 0.2436 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 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 : 376359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376359 -16.642758 -16.642758 -23.290075 8.6604808 -6.9999977 -71.530708 -16.642758 0 376400 -16.642829 -16.642829 2.8116667 5.9859809 4.32835 -1.8793309 -16.642829 0 376500 -16.642832 -16.642832 0.23553321 -0.94148227 1.3135209 0.33456096 -16.642832 0 376600 -16.642832 -16.642832 0.045746534 -0.60948743 -0.13697916 0.8837062 -16.642832 0 376700 -16.642832 -16.642832 0.16749204 0.45936735 0.24689462 -0.20378585 -16.642832 0 376800 -16.642832 -16.642832 0.012586912 0.0091495059 0.018777142 0.0098340875 -16.642832 0 376900 -16.642832 -16.642832 3.7122046e-07 1.0660012e-08 6.4135358e-07 4.6164779e-07 -16.642832 0 376935 -16.642832 -16.642832 2.0063761e-08 5.7032404e-08 -6.219199e-08 6.5350868e-08 -16.642832 0 Loop time of 1.1768 on 1 procs for 576 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6427584193 -16.6428324773 -16.6428324773 Force two-norm initial, final = 0.0450265 1.938e-10 Force max component initial, final = 0.0422304 5.36201e-11 Final line search alpha, max atom move = 0.5 2.681e-11 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99074 | 0.99074 | 0.99074 | 0.0 | 84.19 Neigh | 0.0079584 | 0.0079584 | 0.0079584 | 0.0 | 0.68 Comm | 0.036126 | 0.036126 | 0.036126 | 0.0 | 3.07 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.06 Other | | 0.1411 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 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 : 376935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376935 -16.646586 -16.646586 -33.844332 12.09532 -9.310652 -104.31766 -16.646586 0 377000 -16.646747 -16.646747 -0.68367419 0.83476956 -2.5176124 -0.3681797 -16.646747 0 377100 -16.64675 -16.64675 -0.41678061 -1.0447753 0.62849317 -0.83405972 -16.64675 0 377200 -16.64675 -16.64675 0.80212817 0.41827541 0.62211777 1.3659913 -16.64675 0 377300 -16.64675 -16.64675 0.21347324 0.81230602 -0.37189538 0.20000909 -16.64675 0 377400 -16.64675 -16.64675 0.00030457201 0.00028170973 0.00023777636 0.00039422995 -16.64675 0 377500 -16.64675 -16.64675 -4.2439336e-06 -1.1336774e-05 -1.2626318e-05 1.1231291e-05 -16.64675 0 377600 -16.64675 -16.64675 -1.8492368e-06 -2.3192365e-06 -2.0663529e-06 -1.1621208e-06 -16.64675 0 377641 -16.64675 -16.64675 -1.8604001e-09 2.6713364e-08 -2.6215739e-08 -6.078825e-09 -16.64675 0 Loop time of 1.58179 on 1 procs for 706 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 = -16.6465855826 -16.6467502926 -16.6467502926 Force two-norm initial, final = 0.0656832 1.94132e-10 Force max component initial, final = 0.0615786 4.90881e-11 Final line search alpha, max atom move = 0.5 2.4544e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3142 | 1.3142 | 1.3142 | 0.0 | 83.08 Neigh | 0.0064042 | 0.0064042 | 0.0064042 | 0.0 | 0.40 Comm | 0.072667 | 0.072667 | 0.072667 | 0.0 | 4.59 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.06 Other | | 0.1874 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62898 ave 62898 max 62898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62898 Ave neighs/atom = 542.224 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377641 -16.651702 -16.651702 -44.648814 14.900444 -12.428909 -136.41798 -16.651702 0 377700 -16.651981 -16.651981 5.6082473 1.4196102 12.877102 2.5280295 -16.651981 0 377800 -16.651988 -16.651988 -0.39872649 -0.043355327 -0.44294055 -0.70988361 -16.651988 0 377900 -16.651988 -16.651988 -0.010818967 0.084683216 -0.25262234 0.13548222 -16.651988 0 378000 -16.651988 -16.651988 -0.022973648 -0.02116783 -0.025686074 -0.02206704 -16.651988 0 378100 -16.651988 -16.651988 -0.00021235924 -0.0012152046 -0.00016676379 0.00074489067 -16.651988 0 378181 -16.651988 -16.651988 4.5308321e-05 -3.8915742e-05 2.594013e-05 0.00014890057 -16.651988 0 Loop time of 1.23548 on 1 procs for 540 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 = -16.6517019617 -16.6519878608 -16.6519878608 Force two-norm initial, final = 0.0858802 9.52221e-08 Force max component initial, final = 0.0805104 8.78779e-08 Final line search alpha, max atom move = 1 8.78779e-08 Iterations, force evaluations = 540 1079 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97448 | 0.97448 | 0.97448 | 0.0 | 78.88 Neigh | 0.016254 | 0.016254 | 0.016254 | 0.0 | 1.32 Comm | 0.086436 | 0.086436 | 0.086436 | 0.0 | 7.00 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.06 Other | | 0.1575 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 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 : 378181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378181 -16.658089 -16.658089 -54.052099 18.592968 -15.074644 -165.67462 -16.658089 0 378200 -16.658459 -16.658459 -1.1989168 -5.4607895 -6.7195397 8.5835789 -16.658459 0 378300 -16.658515 -16.658515 2.6188916 0.20957054 4.0692998 3.5778044 -16.658515 0 378400 -16.65852 -16.65852 -0.11042034 -0.4538 -0.26838388 0.39092286 -16.65852 0 378500 -16.65852 -16.65852 0.0024152101 -0.017654376 -0.030557268 0.055457274 -16.65852 0 378600 -16.65852 -16.65852 0.001488125 0.0015215255 0.0016301914 0.0013126581 -16.65852 0 378700 -16.65852 -16.65852 -1.3624449e-05 -0.00021331635 0.00045538891 -0.00028294591 -16.65852 0 378800 -16.65852 -16.65852 -2.5430605e-05 -4.0497115e-05 -4.6589726e-05 1.0795026e-05 -16.65852 0 378900 -16.65852 -16.65852 2.6058852e-07 -4.3118104e-06 4.293368e-06 8.0020798e-07 -16.65852 0 378935 -16.65852 -16.65852 1.0930051e-06 -6.6137277e-07 1.9390411e-06 2.0013471e-06 -16.65852 0 Loop time of 2.51302 on 1 procs for 754 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 = -16.6580889489 -16.6585200633 -16.6585200633 Force two-norm initial, final = 0.104378 1.75813e-09 Force max component initial, final = 0.0977502 1.18084e-09 Final line search alpha, max atom move = 1 1.18084e-09 Iterations, force evaluations = 754 1505 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0818 | 2.0818 | 2.0818 | 0.0 | 82.84 Neigh | 0.01468 | 0.01468 | 0.01468 | 0.0 | 0.58 Comm | 0.10864 | 0.10864 | 0.10864 | 0.0 | 4.32 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.01 Modify | 0.0010848 | 0.0010848 | 0.0010848 | 0.0 | 0.04 Other | | 0.3065 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 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 : 378935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378935 -16.665649 -16.665649 -62.156675 20.554179 -17.313691 -189.71051 -16.665649 0 379000 -16.666217 -16.666217 -3.1250596 -13.452648 -10.034895 14.112365 -16.666217 0 379100 -16.66623 -16.66623 0.42158412 -0.063882342 0.12789903 1.2007357 -16.66623 0 379200 -16.666231 -16.666231 0.20100603 0.53770374 -0.20380784 0.26912221 -16.666231 0 379300 -16.666231 -16.666231 -0.16173573 -0.039550436 -0.18387183 -0.26178492 -16.666231 0 379400 -16.666231 -16.666231 0.041950403 0.029524145 0.048538967 0.047788097 -16.666231 0 379500 -16.666231 -16.666231 2.472318e-05 -9.8294826e-05 -7.9479468e-06 0.00018041231 -16.666231 0 379600 -16.666231 -16.666231 -6.3083462e-05 -9.2480961e-05 -5.6175558e-05 -4.0593868e-05 -16.666231 0 379700 -16.666231 -16.666231 -1.1736407e-07 7.4618482e-08 -8.9746919e-07 4.7075849e-07 -16.666231 0 379786 -16.666231 -16.666231 -8.1866207e-10 -2.0109956e-09 -7.9161497e-10 3.4662434e-10 -16.666231 0 Loop time of 1.78095 on 1 procs for 851 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 = -16.6656489132 -16.6662305412 -16.6662305412 Force two-norm initial, final = 0.119609 1.86288e-12 Force max component initial, final = 0.111895 1.18559e-12 Final line search alpha, max atom move = 1 1.18559e-12 Iterations, force evaluations = 851 1701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4864 | 1.4864 | 1.4864 | 0.0 | 83.46 Neigh | 0.026732 | 0.026732 | 0.026732 | 0.0 | 1.50 Comm | 0.061615 | 0.061615 | 0.061615 | 0.0 | 3.46 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.00098634 | 0.00098634 | 0.00098634 | 0.0 | 0.06 Other | | 0.205 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62939 ave 62939 max 62939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62939 Ave neighs/atom = 542.578 Neighbor list builds = 11 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 : 379786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379786 -16.674163 -16.674163 -68.945134 21.544958 -18.900083 -209.48028 -16.674163 0 379800 -16.674746 -16.674746 13.668018 57.179969 -14.375349 -1.8005675 -16.674746 0 379900 -16.674876 -16.674876 -0.1606843 -0.16278201 -0.015602654 -0.30366823 -16.674876 0 380000 -16.674877 -16.674877 -0.10648975 -0.036548864 -0.12956929 -0.15335111 -16.674877 0 380100 -16.674877 -16.674877 0.00054206834 -0.0047807074 -0.00063831216 0.0070452245 -16.674877 0 380120 -16.674877 -16.674877 0.00079251415 0.00073206903 0.0041722709 -0.0025267974 -16.674877 0 Loop time of 0.705175 on 1 procs for 334 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6741634795 -16.6748766421 -16.6748766421 Force two-norm initial, final = 0.131954 3.62234e-06 Force max component initial, final = 0.123509 2.4591e-06 Final line search alpha, max atom move = 1 2.4591e-06 Iterations, force evaluations = 334 667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57791 | 0.57791 | 0.57791 | 0.0 | 81.95 Neigh | 0.027151 | 0.027151 | 0.027151 | 0.0 | 3.85 Comm | 0.022756 | 0.022756 | 0.022756 | 0.0 | 3.23 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.05 Other | | 0.07686 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62940 ave 62940 max 62940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62940 Ave neighs/atom = 542.586 Neighbor list builds = 21 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 : 380120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380120 -16.683197 -16.683197 -72.36928 20.753386 -22.426823 -215.4344 -16.683197 0 380200 -16.683957 -16.683957 2.2830274 -2.5008536 5.3032679 4.046668 -16.683957 0 380300 -16.683965 -16.683965 1.6191814 -0.11115618 1.8217397 3.1469606 -16.683965 0 380400 -16.683967 -16.683967 -0.27008887 -0.278732 -0.40105639 -0.13047822 -16.683967 0 380500 -16.683967 -16.683967 -0.022500126 -0.019352149 -0.005272713 -0.042875516 -16.683967 0 380600 -16.683967 -16.683967 -4.2066741e-07 2.2154201e-06 -2.1578845e-06 -1.3195379e-06 -16.683967 0 380700 -16.683967 -16.683967 -6.7056963e-09 -7.4152225e-09 -5.4488337e-09 -7.2530326e-09 -16.683967 0 380788 -16.683967 -16.683967 -2.8517238e-10 -1.7458002e-09 1.161583e-09 -2.7129995e-10 -16.683967 0 Loop time of 1.47107 on 1 procs for 668 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 = -16.6831965051 -16.6839667869 -16.6839667869 Force two-norm initial, final = 0.135914 1.49852e-12 Force max component initial, final = 0.126968 1.02835e-12 Final line search alpha, max atom move = 1 1.02835e-12 Iterations, force evaluations = 668 1335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1992 | 1.1992 | 1.1992 | 0.0 | 81.52 Neigh | 0.025764 | 0.025764 | 0.025764 | 0.0 | 1.75 Comm | 0.041606 | 0.041606 | 0.041606 | 0.0 | 2.83 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.05 Other | | 0.2035 | | | 13.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 Neighbor list builds = 19 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380788 -16.691951 -16.691951 -68.656723 19.560685 -23.296774 -202.23408 -16.691951 0 380800 -16.69251 -16.69251 10.071345 11.762786 0.43414996 18.017098 -16.69251 0 380900 -16.69264 -16.69264 0.43295655 0.37716694 0.13636328 0.78533943 -16.69264 0 381000 -16.692641 -16.692641 0.0076703912 -0.16649829 -0.20190137 0.39141084 -16.692641 0 381100 -16.692641 -16.692641 -0.00046622733 -0.0012861956 -0.001754894 0.0016424076 -16.692641 0 381157 -16.692641 -16.692641 3.3015695e-08 2.1894605e-06 -8.638412e-07 -1.2265722e-06 -16.692641 0 Loop time of 1.31411 on 1 procs for 369 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 = -16.6919510969 -16.6926413109 -16.6926413109 Force two-norm initial, final = 0.127884 4.36507e-08 Force max component initial, final = 0.119139 9.04118e-09 Final line search alpha, max atom move = 0.5 4.52059e-09 Iterations, force evaluations = 369 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0994 | 1.0994 | 1.0994 | 0.0 | 83.66 Neigh | 0.032024 | 0.032024 | 0.032024 | 0.0 | 2.44 Comm | 0.04573 | 0.04573 | 0.04573 | 0.0 | 3.48 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.04 Other | | 0.1364 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 Neighbor list builds = 23 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381157 -16.69919 -16.69919 -55.803911 16.685317 -19.920748 -164.1763 -16.69919 0 381200 -16.699622 -16.699622 -2.5254725 -12.128269 10.283096 -5.7312446 -16.699622 0 381300 -16.69964 -16.69964 0.034949563 0.93432368 0.66874092 -1.4982159 -16.69964 0 381400 -16.69964 -16.69964 -0.03383766 -0.026613433 -0.0077624457 -0.067137103 -16.69964 0 381500 -16.69964 -16.69964 0.0015557224 0.0015821453 0.0050123659 -0.0019273441 -16.69964 0 381596 -16.69964 -16.69964 9.2991267e-05 0.00013375287 0.00010757206 3.7648867e-05 -16.69964 0 Loop time of 1.35028 on 1 procs for 439 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 = -16.6991904156 -16.6996403193 -16.6996403193 Force two-norm initial, final = 0.103944 1.66132e-07 Force max component initial, final = 0.0966821 7.87315e-08 Final line search alpha, max atom move = 1 7.87315e-08 Iterations, force evaluations = 439 877 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1446 | 1.1446 | 1.1446 | 0.0 | 84.77 Neigh | 0.037819 | 0.037819 | 0.037819 | 0.0 | 2.80 Comm | 0.036883 | 0.036883 | 0.036883 | 0.0 | 2.73 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.04 Other | | 0.1304 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 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 : 381596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381596 -16.70337 -16.70337 -30.593208 12.901212 -13.650883 -91.029951 -16.70337 0 381600 -16.703456 -16.703456 28.10641 27.082586 72.936067 -15.699425 -16.703456 0 381700 -16.703509 -16.703509 -0.17540076 -2.687056 0.73980601 1.4210477 -16.703509 0 381800 -16.703509 -16.703509 -0.012752175 -0.020062436 0.004751065 -0.022945153 -16.703509 0 381900 -16.703509 -16.703509 0.0078780795 -0.0023300522 0.013829193 0.012135098 -16.703509 0 382000 -16.703509 -16.703509 -0.00038003969 -0.0004159312 -8.6959752e-05 -0.00063722812 -16.703509 0 382041 -16.703509 -16.703509 2.1526988e-05 -1.9643699e-05 -2.2593757e-05 0.00010681842 -16.703509 0 Loop time of 1.45092 on 1 procs for 445 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 = -16.7033698615 -16.7035088149 -16.7035088149 Force two-norm initial, final = 0.0582031 6.726e-08 Force max component initial, final = 0.0535909 6.28887e-08 Final line search alpha, max atom move = 1 6.28887e-08 Iterations, force evaluations = 445 889 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1899 | 1.1899 | 1.1899 | 0.0 | 82.01 Neigh | 0.017196 | 0.017196 | 0.017196 | 0.0 | 1.19 Comm | 0.093446 | 0.093446 | 0.093446 | 0.0 | 6.44 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.04 Other | | 0.1496 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 382041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382041 -16.703187 -16.703187 2.7625058 6.168892 -5.070288 7.1889135 -16.703187 0 382100 -16.703188 -16.703188 -0.065651298 -0.08417101 -0.18989253 0.077109646 -16.703188 0 382200 -16.703188 -16.703188 0.0053071076 0.0038849117 0.0081213774 0.0039150337 -16.703188 0 382300 -16.703188 -16.703188 8.3381764e-05 -0.00088207788 0.001776877 -0.00064465379 -16.703188 0 382400 -16.703188 -16.703188 -3.1919799e-08 -6.3378308e-07 -5.3346456e-07 1.0714882e-06 -16.703188 0 Loop time of 1.10277 on 1 procs for 359 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 = -16.7031871822 -16.7031880309 -16.7031880309 Force two-norm initial, final = 0.00650918 6.75661e-09 Force max component initial, final = 0.00423158 1.6438e-09 Final line search alpha, max atom move = 0.5 8.21901e-10 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92425 | 0.92425 | 0.92425 | 0.0 | 83.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036522 | 0.036522 | 0.036522 | 0.0 | 3.31 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.04 Other | | 0.1414 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 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 : 382400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382400 -16.698476 -16.698476 39.695192 -0.30837656 5.107062 114.28689 -16.698476 0 382500 -16.698671 -16.698671 0.090192038 1.5713203 -0.80821783 -0.49252633 -16.698671 0 382600 -16.698671 -16.698671 0.00087971248 0.001000119 0.0011995569 0.00043946156 -16.698671 0 382640 -16.698671 -16.698671 0.0011465802 -0.0029903683 0.0092860562 -0.0028559474 -16.698671 0 Loop time of 0.756967 on 1 procs for 240 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 = -16.6984755994 -16.6986712912 -16.6986712912 Force two-norm initial, final = 0.0717535 6.04599e-06 Force max component initial, final = 0.0672731 5.46698e-06 Final line search alpha, max atom move = 1 5.46698e-06 Iterations, force evaluations = 240 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6482 | 0.6482 | 0.6482 | 0.0 | 85.63 Neigh | 0.013371 | 0.013371 | 0.013371 | 0.0 | 1.77 Comm | 0.014987 | 0.014987 | 0.014987 | 0.0 | 1.98 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.01 Modify | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.04 Other | | 0.08008 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 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 : 382640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382640 -16.69042 -16.69042 68.010282 -10.309647 13.244148 201.09634 -16.69042 0 382700 -16.690984 -16.690984 6.5196248 16.408457 14.833065 -11.682647 -16.690984 0 382800 -16.691003 -16.691003 0.056793567 0.037469214 0.072128093 0.060783394 -16.691003 0 382900 -16.691003 -16.691003 0.0012682411 0.0012033396 -2.3161114e-05 0.0026245448 -16.691003 0 382950 -16.691003 -16.691003 0.010787398 0.012883801 0.013070234 0.0064081602 -16.691003 0 Loop time of 0.59107 on 1 procs for 310 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6904196476 -16.6910032095 -16.6910032095 Force two-norm initial, final = 0.126581 1.16294e-05 Force max component initial, final = 0.118394 7.69708e-06 Final line search alpha, max atom move = 1 7.69708e-06 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47093 | 0.47093 | 0.47093 | 0.0 | 79.67 Neigh | 0.031486 | 0.031486 | 0.031486 | 0.0 | 5.33 Comm | 0.0195 | 0.0195 | 0.0195 | 0.0 | 3.30 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.07 Other | | 0.06867 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63066 ave 63066 max 63066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63066 Ave neighs/atom = 543.672 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 : 382950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382950 -16.68076 -16.68076 85.796665 -15.651466 17.595162 255.4463 -16.68076 0 383000 -16.681634 -16.681634 -1.979792 0.59866154 -5.6084491 -0.92958847 -16.681634 0 383100 -16.681657 -16.681657 1.43919 1.4079173 -0.17348653 3.0831394 -16.681657 0 383200 -16.681657 -16.681657 0.3947911 0.40488751 0.45270459 0.3267812 -16.681657 0 383300 -16.681657 -16.681657 0.23010892 0.23923708 0.28075338 0.17033631 -16.681657 0 383400 -16.681657 -16.681657 0.013193403 0.038942101 0.035463544 -0.034825438 -16.681657 0 383500 -16.681657 -16.681657 0.0021936905 0.0030604555 0.00037746334 0.0031431525 -16.681657 0 383537 -16.681657 -16.681657 -0.00056027166 -0.00014786585 8.0645844e-05 -0.001613595 -16.681657 0 Loop time of 1.12273 on 1 procs for 587 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6807601873 -16.6816573717 -16.6816573717 Force two-norm initial, final = 0.160687 1.09381e-06 Force max component initial, final = 0.150441 9.50232e-07 Final line search alpha, max atom move = 1 9.50232e-07 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93466 | 0.93466 | 0.93466 | 0.0 | 83.25 Neigh | 0.016626 | 0.016626 | 0.016626 | 0.0 | 1.48 Comm | 0.039667 | 0.039667 | 0.039667 | 0.0 | 3.53 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.07 Other | | 0.1308 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 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 : 383537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383537 -16.670905 -16.670905 91.251156 -19.878378 19.69208 273.93977 -16.670905 0 383600 -16.671888 -16.671888 1.613776 0.061048267 2.4573494 2.3229303 -16.671888 0 383700 -16.671907 -16.671907 0.098483399 0.22717181 -0.36146321 0.4297416 -16.671907 0 383800 -16.671907 -16.671907 -5.0563667e-05 0.0006680266 0.0018598712 -0.0026795888 -16.671907 0 383892 -16.671907 -16.671907 -1.0727221e-06 8.2353736e-06 -4.7411617e-06 -6.7123782e-06 -16.671907 0 Loop time of 1.06222 on 1 procs for 355 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 = -16.67090515 -16.671906608 -16.671906608 Force two-norm initial, final = 0.172298 2.0008e-08 Force max component initial, final = 0.161399 4.85485e-09 Final line search alpha, max atom move = 0.5 2.42743e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88814 | 0.88814 | 0.88814 | 0.0 | 83.61 Neigh | 0.041773 | 0.041773 | 0.041773 | 0.0 | 3.93 Comm | 0.040569 | 0.040569 | 0.040569 | 0.0 | 3.82 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.01 Modify | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.04 Other | | 0.09127 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63026 ave 63026 max 63026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63026 Ave neighs/atom = 543.328 Neighbor list builds = 13 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 : 383892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383892 -16.66704 -16.66704 41.817618 9.6534417 -10.346466 126.14588 -16.66704 0 383900 -16.667196 -16.667196 -29.612822 -70.736063 -19.031788 0.92938544 -16.667196 0 384000 -16.667263 -16.667263 0.0058934604 -0.012525012 -0.23641342 0.26661882 -16.667263 0 384100 -16.667263 -16.667263 -0.073820299 -0.041745614 -0.1049561 -0.074759186 -16.667263 0 384200 -16.667263 -16.667263 -0.022499429 -0.028654753 -0.0099475871 -0.028895946 -16.667263 0 384300 -16.667263 -16.667263 8.5238852e-06 -0.0005797184 -6.8605622e-05 0.00067389568 -16.667263 0 384400 -16.667263 -16.667263 2.6518345e-06 9.0832473e-06 1.7332442e-06 -2.8609878e-06 -16.667263 0 384423 -16.667263 -16.667263 9.8785299e-06 2.4294587e-05 1.1371121e-05 -6.0301187e-06 -16.667263 0 Loop time of 1.39213 on 1 procs for 531 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 = -16.6670397476 -16.6672631678 -16.6672631678 Force two-norm initial, final = 0.0793544 1.63247e-08 Force max component initial, final = 0.0743552 1.43232e-08 Final line search alpha, max atom move = 1 1.43232e-08 Iterations, force evaluations = 531 1061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1842 | 1.1842 | 1.1842 | 0.0 | 85.06 Neigh | 0.027799 | 0.027799 | 0.027799 | 0.0 | 2.00 Comm | 0.031529 | 0.031529 | 0.031529 | 0.0 | 2.26 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.02 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.04 Other | | 0.1478 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384423 -16.656841 -16.656841 89.247712 -21.116262 14.950301 273.9091 -16.656841 0 384500 -16.657813 -16.657813 20.8795 33.250034 20.634969 8.7534973 -16.657813 0 384600 -16.657822 -16.657822 0.10351494 0.4276758 0.42300867 -0.54013966 -16.657822 0 384700 -16.657822 -16.657822 -0.0087979871 0.087736356 -0.0073304673 -0.10679985 -16.657822 0 384800 -16.657822 -16.657822 -0.024075298 -0.030134083 -0.016605569 -0.025486243 -16.657822 0 384900 -16.657822 -16.657822 0.00024203281 0.0013801591 -0.00081063698 0.00015657635 -16.657822 0 385000 -16.657822 -16.657822 5.6520639e-05 7.1266913e-05 4.0984475e-05 5.731053e-05 -16.657822 0 385100 -16.657822 -16.657822 -4.1380758e-06 -1.2576495e-05 3.6129955e-06 -3.4507277e-06 -16.657822 0 385129 -16.657822 -16.657822 -3.4523159e-09 -2.0349604e-08 -1.0991922e-08 2.0984578e-08 -16.657822 0 Loop time of 1.50288 on 1 procs for 706 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6568412049 -16.6578220055 -16.6578220055 Force two-norm initial, final = 0.171932 4.04823e-10 Force max component initial, final = 0.161488 9.97941e-11 Final line search alpha, max atom move = 0.5 4.9897e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2683 | 1.2683 | 1.2683 | 0.0 | 84.39 Neigh | 0.014333 | 0.014333 | 0.014333 | 0.0 | 0.95 Comm | 0.041773 | 0.041773 | 0.041773 | 0.0 | 2.78 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.06 Other | | 0.1773 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 Neighbor list builds = 11 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 : 385129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385129 -16.648688 -16.648688 79.593624 -21.014412 14.516252 245.27903 -16.648688 0 385200 -16.649469 -16.649469 3.3679647 -0.2084743 9.3194927 0.99287569 -16.649469 0 385300 -16.649475 -16.649475 0.060366024 -0.99673747 0.50961137 0.66822417 -16.649475 0 385400 -16.649475 -16.649475 0.20864818 -0.62889954 0.53084866 0.72399543 -16.649475 0 385500 -16.649475 -16.649475 0.045655299 0.063132026 0.026546261 0.047287611 -16.649475 0 385600 -16.649475 -16.649475 -0.0026386948 -0.0038272942 -0.0020150282 -0.0020737618 -16.649475 0 385700 -16.649475 -16.649475 0.0017830191 0.0020502944 0.001527241 0.001771522 -16.649475 0 385800 -16.649475 -16.649475 -0.00039296618 -0.0002150958 -0.000529162 -0.00043464073 -16.649475 0 385900 -16.649475 -16.649475 1.5799465e-05 7.291717e-06 2.5156807e-05 1.4949873e-05 -16.649475 0 386000 -16.649475 -16.649475 9.6823534e-08 3.3511501e-07 -2.1832022e-07 1.7367581e-07 -16.649475 0 386100 -16.649475 -16.649475 -4.7173231e-10 -9.9952448e-10 1.5827084e-11 -4.3149955e-10 -16.649475 0 386125 -16.649475 -16.649475 3.7942133e-10 7.4246214e-10 2.1057312e-10 1.8522874e-10 -16.649475 0 Loop time of 2.70956 on 1 procs for 996 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 = -16.6486884544 -16.6494749522 -16.6494749522 Force two-norm initial, final = 0.153993 5.17848e-13 Force max component initial, final = 0.144675 4.38151e-13 Final line search alpha, max atom move = 1 4.38151e-13 Iterations, force evaluations = 996 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2021 | 2.2021 | 2.2021 | 0.0 | 81.27 Neigh | 0.016079 | 0.016079 | 0.016079 | 0.0 | 0.59 Comm | 0.057798 | 0.057798 | 0.057798 | 0.0 | 2.13 Output | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.01 Modify | 0.0011752 | 0.0011752 | 0.0011752 | 0.0 | 0.04 Other | | 0.4321 | | | 15.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62986 ave 62986 max 62986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62986 Ave neighs/atom = 542.983 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 : 386125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386125 -16.641815 -16.641815 68.659009 -19.009719 12.436817 212.54993 -16.641815 0 386200 -16.642392 -16.642392 3.3481982 -1.872941 3.9347885 7.9827469 -16.642392 0 386300 -16.642397 -16.642397 -0.010198636 -0.26398998 -0.074493554 0.30788763 -16.642397 0 386400 -16.642397 -16.642397 -0.0010848513 0.017726933 -0.001338714 -0.019642773 -16.642397 0 386480 -16.642397 -16.642397 1.3521595e-07 1.2421668e-06 -1.9969209e-06 1.160402e-06 -16.642397 0 Loop time of 0.727391 on 1 procs for 355 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.641814806 -16.6423971113 -16.6423971113 Force two-norm initial, final = 0.133231 8.88353e-08 Force max component initial, final = 0.125424 2.22459e-08 Final line search alpha, max atom move = 0.5 1.1123e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63034 | 0.63034 | 0.63034 | 0.0 | 86.66 Neigh | 0.0078321 | 0.0078321 | 0.0078321 | 0.0 | 1.08 Comm | 0.021555 | 0.021555 | 0.021555 | 0.0 | 2.96 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.06 Other | | 0.06714 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 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 : 386480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386480 -16.636243 -16.636243 55.196107 -16.650329 9.7789498 172.4597 -16.636243 0 386500 -16.636588 -16.636588 2.1841526 3.7197492 4.0351447 -1.2024359 -16.636588 0 386600 -16.636633 -16.636633 0.49055733 1.0232602 -0.17899952 0.62741131 -16.636633 0 386700 -16.636634 -16.636634 0.074205857 0.060767749 -0.12372877 0.28557859 -16.636634 0 386800 -16.636634 -16.636634 0.0055275477 -0.00064751041 0.0074299706 0.0098001828 -16.636634 0 386856 -16.636634 -16.636634 0.0016437857 0.0077892284 0.0035979607 -0.0064558322 -16.636634 0 Loop time of 0.590843 on 1 procs for 376 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6362425239 -16.6366336372 -16.6366336372 Force two-norm initial, final = 0.10817 6.37805e-06 Force max component initial, final = 0.101805 4.59966e-06 Final line search alpha, max atom move = 1 4.59966e-06 Iterations, force evaluations = 376 751 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49199 | 0.49199 | 0.49199 | 0.0 | 83.27 Neigh | 0.011415 | 0.011415 | 0.011415 | 0.0 | 1.93 Comm | 0.022628 | 0.022628 | 0.022628 | 0.0 | 3.83 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.08 Other | | 0.06424 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 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 : 386856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386856 -16.631948 -16.631948 42.405083 -13.289974 7.315416 133.18981 -16.631948 0 386900 -16.632176 -16.632176 -2.2593293 -2.4990092 -1.6347602 -2.6442184 -16.632176 0 387000 -16.632184 -16.632184 0.039906264 0.060733631 0.43690506 -0.3779199 -16.632184 0 387100 -16.632184 -16.632184 0.0024655987 0.044687251 0.11894029 -0.15623074 -16.632184 0 387200 -16.632184 -16.632184 0.0015424136 0.0031332528 0.0049736868 -0.0034796987 -16.632184 0 387228 -16.632184 -16.632184 0.00015294208 9.4355281e-05 0.00015535322 0.00020911774 -16.632184 0 Loop time of 0.858095 on 1 procs for 372 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6319478884 -16.6321838917 -16.6321838917 Force two-norm initial, final = 0.0835142 1.08861e-06 Force max component initial, final = 0.0786477 2.17108e-07 Final line search alpha, max atom move = 0.5 1.08554e-07 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70568 | 0.70568 | 0.70568 | 0.0 | 82.24 Neigh | 0.0081441 | 0.0081441 | 0.0081441 | 0.0 | 0.95 Comm | 0.023386 | 0.023386 | 0.023386 | 0.0 | 2.73 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.06 Other | | 0.1203 | | | 14.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387228 -16.62891 -16.62891 29.176477 -11.409516 5.1129704 93.825977 -16.62891 0 387300 -16.629025 -16.629025 1.6197611 -2.8862786 1.6012585 6.1443035 -16.629025 0 387400 -16.629029 -16.629029 -0.052001308 0.52037285 -0.37073772 -0.30563905 -16.629029 0 387500 -16.629029 -16.629029 -0.036545583 0.13473278 -0.33881294 0.094443411 -16.629029 0 387600 -16.629029 -16.629029 -0.0019747604 -0.014836013 0.012288659 -0.0033769265 -16.629029 0 387700 -16.629029 -16.629029 0.0065104568 0.0072971499 0.0015176888 0.010716532 -16.629029 0 387800 -16.629029 -16.629029 0.0063737087 0.0068795008 0.01285756 -0.00061593501 -16.629029 0 387870 -16.629029 -16.629029 -5.9218026e-05 0.00086008359 0.00041312939 -0.0014508671 -16.629029 0 Loop time of 1.8072 on 1 procs for 642 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 = -16.6289099175 -16.6290290214 -16.6290290214 Force two-norm initial, final = 0.0589492 1.43826e-06 Force max component initial, final = 0.0554172 8.56934e-07 Final line search alpha, max atom move = 1 8.56934e-07 Iterations, force evaluations = 642 1283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.496 | 1.496 | 1.496 | 0.0 | 82.78 Neigh | 0.0077891 | 0.0077891 | 0.0077891 | 0.0 | 0.43 Comm | 0.08572 | 0.08572 | 0.08572 | 0.0 | 4.74 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.05 Other | | 0.2166 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 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 : 387870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387870 -16.627101 -16.627101 18.848508 -4.3742139 3.6214633 57.298275 -16.627101 0 387900 -16.627142 -16.627142 -0.46805778 -0.38131977 -0.12685992 -0.89599366 -16.627142 0 388000 -16.627144 -16.627144 -0.48482838 -0.86230435 -0.43334582 -0.15883499 -16.627144 0 388100 -16.627144 -16.627144 0.16297946 0.1352946 0.29544709 0.058196683 -16.627144 0 388200 -16.627144 -16.627144 -0.18713142 -0.32733895 -0.18284622 -0.051209103 -16.627144 0 388300 -16.627144 -16.627144 7.5512853e-05 8.1708659e-05 6.6709877e-05 7.8120023e-05 -16.627144 0 388400 -16.627144 -16.627144 2.5903854e-06 1.7588874e-06 1.9233799e-06 4.0888888e-06 -16.627144 0 388500 -16.627144 -16.627144 -1.9190253e-07 -2.9021693e-07 -2.3201013e-07 -5.3480517e-08 -16.627144 0 388597 -16.627144 -16.627144 3.4948189e-09 -1.5863933e-10 4.4278021e-09 6.2152941e-09 -16.627144 0 Loop time of 1.70117 on 1 procs for 727 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 = -16.6271005469 -16.6271443085 -16.6271443085 Force two-norm initial, final = 0.035786 1.00718e-11 Force max component initial, final = 0.0338484 3.67164e-12 Final line search alpha, max atom move = 1 3.67164e-12 Iterations, force evaluations = 727 1453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4561 | 1.4561 | 1.4561 | 0.0 | 85.59 Neigh | 0.0083585 | 0.0083585 | 0.0083585 | 0.0 | 0.49 Comm | 0.061972 | 0.061972 | 0.061972 | 0.0 | 3.64 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.06 Other | | 0.1735 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 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 : 388597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388597 -16.626506 -16.626506 6.1388031 -1.4118377 1.0798644 18.748382 -16.626506 0 388600 -16.626507 -16.626507 10.265492 3.8176284 1.0900239 25.888823 -16.626507 0 388700 -16.626511 -16.626511 -0.1937012 -0.083576191 -0.24274761 -0.25477981 -16.626511 0 388800 -16.626511 -16.626511 -0.046997461 -0.032741441 -0.065261663 -0.042989277 -16.626511 0 388900 -16.626511 -16.626511 -0.000181852 -0.00016715365 -0.00030346508 -7.4937277e-05 -16.626511 0 389000 -16.626511 -16.626511 1.0081212e-06 2.3224749e-06 -1.0402294e-07 8.0591173e-07 -16.626511 0 389100 -16.626511 -16.626511 5.7647665e-08 1.1721997e-07 3.19739e-08 2.3749125e-08 -16.626511 0 389189 -16.626511 -16.626511 -2.7128659e-09 -3.4438862e-09 -3.7494239e-09 -9.452876e-10 -16.626511 0 Loop time of 2.14944 on 1 procs for 592 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 = -16.6265058016 -16.6265107098 -16.6265107098 Force two-norm initial, final = 0.0117281 3.13851e-12 Force max component initial, final = 0.0110767 2.21526e-12 Final line search alpha, max atom move = 1 2.21526e-12 Iterations, force evaluations = 592 1183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.858 | 1.858 | 1.858 | 0.0 | 86.44 Neigh | 0.0029571 | 0.0029571 | 0.0029571 | 0.0 | 0.14 Comm | 0.11063 | 0.11063 | 0.11063 | 0.0 | 5.15 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.04 Other | | 0.1767 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 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 : 389189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389189 -16.627121 -16.627121 -5.5592606 2.0153642 -0.70686333 -17.986283 -16.627121 0 389200 -16.627125 -16.627125 0.43091807 -0.64592855 1.1947205 0.7439623 -16.627125 0 389300 -16.627125 -16.627125 -0.038679341 -0.043905869 -0.021604942 -0.050527212 -16.627125 0 389400 -16.627125 -16.627125 -0.0097579282 -0.014199269 -0.0210414 0.0059668846 -16.627125 0 389500 -16.627125 -16.627125 0.00034887478 -0.00039955787 -0.0016428042 0.0030889864 -16.627125 0 389530 -16.627125 -16.627125 -0.00049819646 -0.00071123703 -0.00021388092 -0.00056947144 -16.627125 0 Loop time of 1.13513 on 1 procs for 341 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 = -16.6271210973 -16.6271254858 -16.6271254858 Force two-norm initial, final = 0.0112435 5.85536e-07 Force max component initial, final = 0.0106268 4.20203e-07 Final line search alpha, max atom move = 1 4.20203e-07 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96795 | 0.96795 | 0.96795 | 0.0 | 85.27 Neigh | 0.0019617 | 0.0019617 | 0.0019617 | 0.0 | 0.17 Comm | 0.037831 | 0.037831 | 0.037831 | 0.0 | 3.33 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.04 Other | | 0.1268 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 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 : 389530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389530 -16.62895 -16.62895 -16.741915 5.5193291 -2.9101041 -52.83497 -16.62895 0 389600 -16.62899 -16.62899 0.16599843 -0.4223531 -0.22762795 1.1479763 -16.62899 0 389700 -16.62899 -16.62899 0.43734048 0.20092334 0.039178579 1.0719195 -16.62899 0 389800 -16.62899 -16.62899 0.11121052 0.081273879 0.19888079 0.053476884 -16.62899 0 389900 -16.62899 -16.62899 -0.028038049 0.12250415 -0.19044717 -0.016171125 -16.62899 0 390000 -16.62899 -16.62899 -1.6655214e-05 0.00046947413 0.00048969378 -0.0010091336 -16.62899 0 390058 -16.62899 -16.62899 5.3616408e-08 1.1018603e-06 -2.4137067e-06 1.4726956e-06 -16.62899 0 Loop time of 1.74456 on 1 procs for 528 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 = -16.6289502058 -16.6289904617 -16.6289904617 Force two-norm initial, final = 0.0331126 4.39444e-09 Force max component initial, final = 0.0312153 1.4259e-09 Final line search alpha, max atom move = 0.5 7.1295e-10 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4484 | 1.4484 | 1.4484 | 0.0 | 83.02 Neigh | 0.0089431 | 0.0089431 | 0.0089431 | 0.0 | 0.51 Comm | 0.046963 | 0.046963 | 0.046963 | 0.0 | 2.69 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.04 Other | | 0.2394 | | | 13.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 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 : 390058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390058 -16.632006 -16.632006 -27.44758 9.555155 -4.8006083 -87.097288 -16.632006 0 390100 -16.632112 -16.632112 2.8891084 6.9972299 -9.6115221 11.281617 -16.632112 0 390200 -16.632118 -16.632118 0.012942974 -0.036729249 -0.059056043 0.13461421 -16.632118 0 390300 -16.632118 -16.632118 -0.12718611 -0.27781516 -0.024051222 -0.079691943 -16.632118 0 390375 -16.632118 -16.632118 0.00045384549 -0.0017053271 0.0024885376 0.00057832603 -16.632118 0 Loop time of 1.07716 on 1 procs for 317 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 = -16.6320058966 -16.6321175876 -16.6321175876 Force two-norm initial, final = 0.0546252 2.98612e-06 Force max component initial, final = 0.0514524 1.46986e-06 Final line search alpha, max atom move = 1 1.46986e-06 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88128 | 0.88128 | 0.88128 | 0.0 | 81.82 Neigh | 0.046413 | 0.046413 | 0.046413 | 0.0 | 4.31 Comm | 0.058177 | 0.058177 | 0.058177 | 0.0 | 5.40 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.04 Other | | 0.0908 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390375 -16.636316 -16.636316 -38.396265 11.689633 -6.4770082 -120.40142 -16.636316 0 390400 -16.636512 -16.636512 1.8189964 -12.376046 9.8072736 8.0257614 -16.636512 0 390500 -16.636533 -16.636533 1.5059141 1.1627106 0.15275578 3.2022761 -16.636533 0 390600 -16.636534 -16.636534 -0.060320333 -0.013098229 -0.28572087 0.11785811 -16.636534 0 390700 -16.636534 -16.636534 -0.19256229 -0.18546763 -0.20216911 -0.19005014 -16.636534 0 390800 -16.636534 -16.636534 0.010370852 -0.013807143 0.01855378 0.026365918 -16.636534 0 390900 -16.636534 -16.636534 -0.001595221 -0.0032089322 -0.0023218911 0.00074516032 -16.636534 0 391000 -16.636534 -16.636534 -0.00016115876 -0.00017900228 -3.8192496e-05 -0.00026628149 -16.636534 0 391069 -16.636534 -16.636534 0.00010000809 2.6882778e-05 0.00014277045 0.00013037105 -16.636534 0 Loop time of 2.3478 on 1 procs for 694 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 = -16.6363157215 -16.6365336777 -16.6365336777 Force two-norm initial, final = 0.0754427 1.15856e-07 Force max component initial, final = 0.0711143 8.43079e-08 Final line search alpha, max atom move = 1 8.43079e-08 Iterations, force evaluations = 694 1387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0323 | 2.0323 | 2.0323 | 0.0 | 86.56 Neigh | 0.025817 | 0.025817 | 0.025817 | 0.0 | 1.10 Comm | 0.060119 | 0.060119 | 0.060119 | 0.0 | 2.56 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.04 Other | | 0.2286 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 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 : 391069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391069 -16.641907 -16.641907 -49.527434 14.011315 -9.285554 -153.30806 -16.641907 0 391100 -16.642244 -16.642244 -12.247757 -6.935679 -35.495026 5.6874342 -16.642244 0 391200 -16.642262 -16.642262 -0.022217711 1.1473828 -1.8185333 0.60449737 -16.642262 0 391300 -16.642265 -16.642265 -0.86709124 -2.3681607 0.60698635 -0.84009938 -16.642265 0 391400 -16.642265 -16.642265 0.59636241 0.90404648 -0.091210393 0.97625113 -16.642265 0 391500 -16.642265 -16.642265 -0.0010325175 -0.0030818584 0.0054678714 -0.0054835654 -16.642265 0 391600 -16.642265 -16.642265 7.9480357e-06 -7.6734888e-06 1.2044874e-05 1.9472722e-05 -16.642265 0 391700 -16.642265 -16.642265 -4.3915789e-09 -7.7995823e-09 2.3047755e-09 -7.6799299e-09 -16.642265 0 391729 -16.642265 -16.642265 3.8795837e-09 1.7890216e-08 6.0621846e-09 -1.2313649e-08 -16.642265 0 Loop time of 1.96417 on 1 procs for 660 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6419074116 -16.6422654654 -16.6422654654 Force two-norm initial, final = 0.0960294 1.37953e-11 Force max component initial, final = 0.0905284 1.05605e-11 Final line search alpha, max atom move = 1 1.05605e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6614 | 1.6614 | 1.6614 | 0.0 | 84.58 Neigh | 0.030047 | 0.030047 | 0.030047 | 0.0 | 1.53 Comm | 0.07305 | 0.07305 | 0.07305 | 0.0 | 3.72 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.04 Other | | 0.1987 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 13 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 : 391729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391729 -16.648791 -16.648791 -59.273888 15.159596 -10.517362 -182.4639 -16.648791 0 391800 -16.649308 -16.649308 -15.459752 -13.650092 -13.707233 -19.021932 -16.649308 0 391900 -16.649315 -16.649315 0.28771547 0.39234115 0.17803232 0.29277293 -16.649315 0 392000 -16.649315 -16.649315 -0.015058651 0.0014309785 0.04222578 -0.08883271 -16.649315 0 392100 -16.649315 -16.649315 -0.0067147921 -0.013057006 -0.0087952039 0.0017078332 -16.649315 0 392200 -16.649315 -16.649315 -0.0016555724 -0.0038341304 -0.0018655811 0.00073299434 -16.649315 0 392300 -16.649315 -16.649315 -0.00027922481 -0.00067551451 -0.00067893891 0.00051677898 -16.649315 0 392400 -16.649315 -16.649315 -0.00019839328 -7.3029242e-05 -0.00087361684 0.00035146625 -16.649315 0 392439 -16.649315 -16.649315 -1.0827164e-07 4.8097588e-06 4.5110131e-06 -9.6455868e-06 -16.649315 0 Loop time of 2.24124 on 1 procs for 710 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 = -16.6487913089 -16.6493152775 -16.6493152775 Force two-norm initial, final = 0.11431 2.84132e-08 Force max component initial, final = 0.107711 6.4754e-09 Final line search alpha, max atom move = 0.5 3.2377e-09 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8837 | 1.8837 | 1.8837 | 0.0 | 84.05 Neigh | 0.021554 | 0.021554 | 0.021554 | 0.0 | 0.96 Comm | 0.07453 | 0.07453 | 0.07453 | 0.0 | 3.33 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.04 Other | | 0.2603 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62851 ave 62851 max 62851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62851 Ave neighs/atom = 541.819 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 : 392439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392439 -16.656929 -16.656929 -68.145073 16.434348 -12.205035 -208.66453 -16.656929 0 392500 -16.657611 -16.657611 -1.1982909 -2.5961765 -2.2182007 1.2195046 -16.657611 0 392600 -16.657626 -16.657626 -0.8909919 0.23120477 -2.0875221 -0.81665831 -16.657626 0 392700 -16.657627 -16.657627 -0.96405445 -1.0574093 -0.2852631 -1.549491 -16.657627 0 392800 -16.657628 -16.657628 0.17688702 0.21774776 0.10405735 0.20885595 -16.657628 0 392900 -16.657628 -16.657628 0.0010181102 -0.0018801186 0.0046545297 0.00027991971 -16.657628 0 393000 -16.657628 -16.657628 1.4605602e-05 -7.9645186e-06 1.5048274e-05 3.6733051e-05 -16.657628 0 393100 -16.657628 -16.657628 1.6350677e-07 -1.4543636e-08 1.013833e-06 -5.0876908e-07 -16.657628 0 393108 -16.657628 -16.657628 5.3296848e-07 8.7665962e-07 3.4272953e-07 3.795163e-07 -16.657628 0 Loop time of 1.91721 on 1 procs for 669 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 = -16.6569292828 -16.6576280051 -16.6576280051 Force two-norm initial, final = 0.130786 6.02134e-10 Force max component initial, final = 0.123132 5.17058e-10 Final line search alpha, max atom move = 1 5.17058e-10 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5911 | 1.5911 | 1.5911 | 0.0 | 82.99 Neigh | 0.016692 | 0.016692 | 0.016692 | 0.0 | 0.87 Comm | 0.14191 | 0.14191 | 0.14191 | 0.0 | 7.40 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.04 Other | | 0.1666 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62915 ave 62915 max 62915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62915 Ave neighs/atom = 542.371 Neighbor list builds = 17 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 : 393108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393108 -16.666163 -16.666163 -76.644672 15.181166 -13.455827 -231.65936 -16.666163 0 393200 -16.667024 -16.667024 -3.2369385 -10.375017 -3.3408561 4.0050577 -16.667024 0 393300 -16.667029 -16.667029 0.029230785 0.13798292 -0.26529095 0.21500038 -16.667029 0 393400 -16.667029 -16.667029 0.019634115 0.06017214 0.0017502747 -0.0030200679 -16.667029 0 393500 -16.667029 -16.667029 0.00065407061 0.00040343057 0.00087240132 0.00068637993 -16.667029 0 393600 -16.667029 -16.667029 0.00055171113 0.0011279256 0.00073507766 -0.00020786986 -16.667029 0 393700 -16.667029 -16.667029 4.9979817e-06 -2.2674773e-06 5.6769461e-06 1.1584476e-05 -16.667029 0 393800 -16.667029 -16.667029 5.2123764e-07 7.3870693e-07 9.857975e-07 -1.6079151e-07 -16.667029 0 393814 -16.667029 -16.667029 -2.9255206e-09 -2.293533e-08 2.0173561e-08 -6.0147926e-09 -16.667029 0 Loop time of 2.26484 on 1 procs for 706 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 = -16.6661625093 -16.6670290767 -16.6670290767 Force two-norm initial, final = 0.145024 1.05487e-10 Force max component initial, final = 0.136643 2.27592e-11 Final line search alpha, max atom move = 0.5 1.13796e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8936 | 1.8936 | 1.8936 | 0.0 | 83.61 Neigh | 0.04916 | 0.04916 | 0.04916 | 0.0 | 2.17 Comm | 0.089778 | 0.089778 | 0.089778 | 0.0 | 3.96 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.04 Other | | 0.2314 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 393814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393814 -16.676167 -16.676167 -78.455266 14.661639 -12.230614 -237.79682 -16.676167 0 393900 -16.677122 -16.677122 -0.72795235 -1.0899613 -0.35525323 -0.73864254 -16.677122 0 394000 -16.677125 -16.677125 -0.045795226 -0.29622696 0.14176561 0.017075665 -16.677125 0 394100 -16.677125 -16.677125 -0.12704133 0.07993987 -0.10944404 -0.35161982 -16.677125 0 394200 -16.677125 -16.677125 0.013985541 0.054739523 0.068350416 -0.081133316 -16.677125 0 394300 -16.677125 -16.677125 -0.1739769 -0.14407632 -0.21061362 -0.16724076 -16.677125 0 394400 -16.677125 -16.677125 -0.0099102784 -0.016451649 -0.0066068695 -0.0066723166 -16.677125 0 394500 -16.677125 -16.677125 -0.0010715721 -0.0014148837 -0.0010495616 -0.00075027093 -16.677125 0 394600 -16.677125 -16.677125 2.0660898e-05 3.262475e-05 1.3274933e-05 1.6083011e-05 -16.677125 0 394700 -16.677125 -16.677125 3.3339493e-07 4.3765868e-07 -3.1886625e-08 5.9441273e-07 -16.677125 0 394794 -16.677125 -16.677125 1.3246991e-08 9.6858915e-09 1.5689103e-08 1.4365978e-08 -16.677125 0 Loop time of 2.58304 on 1 procs for 980 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 = -16.6761667629 -16.6771249946 -16.6771249946 Force two-norm initial, final = 0.1492 1.8279e-11 Force max component initial, final = 0.140199 9.24613e-12 Final line search alpha, max atom move = 1 9.24613e-12 Iterations, force evaluations = 980 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1649 | 2.1649 | 2.1649 | 0.0 | 83.81 Neigh | 0.074558 | 0.074558 | 0.074558 | 0.0 | 2.89 Comm | 0.099733 | 0.099733 | 0.099733 | 0.0 | 3.86 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.01 Modify | 0.0011466 | 0.0011466 | 0.0011466 | 0.0 | 0.04 Other | | 0.2424 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 394794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394794 -16.686269 -16.686269 -78.224004 9.8328882 -10.564831 -233.94007 -16.686269 0 394800 -16.686892 -16.686892 -57.60156 -44.486216 -97.082173 -31.236292 -16.686892 0 394900 -16.687197 -16.687197 0.57772603 0.23300402 0.39307857 1.1070955 -16.687197 0 395000 -16.687199 -16.687199 -0.21865673 -0.66415376 -0.26851178 0.27669533 -16.687199 0 395100 -16.687199 -16.687199 0.0240736 0.01246252 0.017028388 0.042729893 -16.687199 0 395200 -16.687199 -16.687199 -0.018059966 -0.019613403 -0.010452304 -0.024114192 -16.687199 0 395300 -16.687199 -16.687199 0.00032980011 -0.0002295066 0.00043641994 0.00078248699 -16.687199 0 395400 -16.687199 -16.687199 -7.4107351e-06 -3.0019187e-05 9.4729764e-05 -8.6942783e-05 -16.687199 0 395500 -16.687199 -16.687199 1.9176853e-07 2.1368918e-07 1.4472009e-07 2.1689631e-07 -16.687199 0 395587 -16.687199 -16.687199 -5.2395837e-08 -8.8479318e-08 -1.43015e-07 7.4306811e-08 -16.687199 0 Loop time of 2.10522 on 1 procs for 793 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 = -16.6862685657 -16.6871993182 -16.6871993182 Force two-norm initial, final = 0.146653 1.13662e-10 Force max component initial, final = 0.13786 8.42454e-11 Final line search alpha, max atom move = 1 8.42454e-11 Iterations, force evaluations = 793 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7546 | 1.7546 | 1.7546 | 0.0 | 83.34 Neigh | 0.02283 | 0.02283 | 0.02283 | 0.0 | 1.08 Comm | 0.065099 | 0.065099 | 0.065099 | 0.0 | 3.09 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 0.05 Other | | 0.2615 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63090 ave 63090 max 63090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63090 Ave neighs/atom = 543.879 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 : 395587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395587 -16.695388 -16.695388 -69.500214 3.8206351 -7.010635 -205.31064 -16.695388 0 395600 -16.695976 -16.695976 11.479799 12.522921 9.115035 12.801441 -16.695976 0 395700 -16.696103 -16.696103 -3.7012152 -5.4978006 -7.2234875 1.6176424 -16.696103 0 395800 -16.696106 -16.696106 1.6607867 0.48802985 1.0137997 3.4805305 -16.696106 0 395900 -16.696107 -16.696107 -0.09297714 -0.52259572 0.1436905 0.099973801 -16.696107 0 396000 -16.696107 -16.696107 0.086970776 0.12559892 0.079830835 0.05548257 -16.696107 0 396100 -16.696107 -16.696107 0.0013130305 0.0010122204 0.0012775548 0.0016493162 -16.696107 0 396200 -16.696107 -16.696107 1.1735086e-06 -5.0834702e-06 -1.3103935e-07 8.7350355e-06 -16.696107 0 396300 -16.696107 -16.696107 2.3676266e-08 -3.8233642e-07 4.3325397e-07 2.0111253e-08 -16.696107 0 396345 -16.696107 -16.696107 -1.392176e-09 1.2372599e-08 -8.813076e-09 -7.7360509e-09 -16.696107 0 Loop time of 1.90495 on 1 procs for 758 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 = -16.6953876139 -16.6961067764 -16.6961067764 Force two-norm initial, final = 0.128682 1.01191e-11 Force max component initial, final = 0.120934 7.28416e-12 Final line search alpha, max atom move = 1 7.28416e-12 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6518 | 1.6518 | 1.6518 | 0.0 | 86.71 Neigh | 0.026679 | 0.026679 | 0.026679 | 0.0 | 1.40 Comm | 0.062139 | 0.062139 | 0.062139 | 0.0 | 3.26 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.05 Other | | 0.1632 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63114 ave 63114 max 63114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63114 Ave neighs/atom = 544.086 Neighbor list builds = 23 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 : 396345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396345 -16.702032 -16.702032 -49.647193 -2.6420269 -1.2086804 -145.09087 -16.702032 0 396400 -16.702379 -16.702379 3.2226565 2.7336826 8.2584184 -1.3241315 -16.702379 0 396500 -16.702387 -16.702387 -0.035565124 -0.69942283 -0.024802942 0.6175304 -16.702387 0 396600 -16.702387 -16.702387 0.019208935 0.021278447 -0.029172185 0.065520543 -16.702387 0 396700 -16.702387 -16.702387 -0.19508362 -0.14030319 -0.20837618 -0.23657149 -16.702387 0 396800 -16.702387 -16.702387 -0.0024503201 -0.0015760948 -0.0021743994 -0.0036004663 -16.702387 0 396817 -16.702387 -16.702387 0.00067150658 0.0018307522 -0.0012765817 0.0014603492 -16.702387 0 Loop time of 1.38759 on 1 procs for 472 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7020319689 -16.7023873656 -16.7023873656 Force two-norm initial, final = 0.0910118 1.70548e-06 Force max component initial, final = 0.0854304 1.07759e-06 Final line search alpha, max atom move = 1 1.07759e-06 Iterations, force evaluations = 472 943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1809 | 1.1809 | 1.1809 | 0.0 | 85.10 Neigh | 0.038018 | 0.038018 | 0.038018 | 0.0 | 2.74 Comm | 0.059483 | 0.059483 | 0.059483 | 0.0 | 4.29 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.01 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.04 Other | | 0.1085 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 Neighbor list builds = 25 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 : 396817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396817 -16.704699 -16.704699 -19.712653 -11.311918 7.7460223 -55.572063 -16.704699 0 396900 -16.704749 -16.704749 -0.50177682 -0.70936536 -0.27641581 -0.51954929 -16.704749 0 397000 -16.704749 -16.704749 -0.25235968 0.40922922 -0.48029073 -0.68601754 -16.704749 0 397100 -16.704749 -16.704749 -0.092752569 -0.21626536 0.037650584 -0.099642931 -16.704749 0 397200 -16.704749 -16.704749 -0.014259401 0.007977717 -0.065883353 0.015127433 -16.704749 0 397300 -16.704749 -16.704749 0.0034074547 0.0086862915 0.0022718636 -0.00073579105 -16.704749 0 397400 -16.704749 -16.704749 -0.00020675199 -0.00017886089 -0.00040970048 -3.1694609e-05 -16.704749 0 397500 -16.704749 -16.704749 1.1809072e-05 2.3931651e-05 1.0745782e-05 7.4978178e-07 -16.704749 0 397544 -16.704749 -16.704749 2.2326832e-07 -6.0480196e-07 -2.0510376e-08 1.2951173e-06 -16.704749 0 Loop time of 1.10963 on 1 procs for 727 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7046987496 -16.7047492193 -16.7047492193 Force two-norm initial, final = 0.0357998 2.98821e-09 Force max component initial, final = 0.0327127 7.62393e-10 Final line search alpha, max atom move = 0.5 3.81197e-10 Iterations, force evaluations = 727 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93665 | 0.93665 | 0.93665 | 0.0 | 84.41 Neigh | 0.011644 | 0.011644 | 0.011644 | 0.0 | 1.05 Comm | 0.041459 | 0.041459 | 0.041459 | 0.0 | 3.74 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.07 Other | | 0.1189 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63202 ave 63202 max 63202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63202 Ave neighs/atom = 544.845 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397544 -16.702733 -16.702733 15.583384 -19.656468 17.912914 48.493707 -16.702733 0 397600 -16.702771 -16.702771 0.18484162 0.0010730706 -0.10391684 0.65736864 -16.702771 0 397700 -16.702772 -16.702772 0.050021702 0.092765241 0.072612713 -0.015312849 -16.702772 0 397800 -16.702772 -16.702772 0.0091192392 0.00084764724 0.0070874318 0.019422639 -16.702772 0 397900 -16.702772 -16.702772 -4.1241574e-05 0.00024259316 0.00030164666 -0.00066796455 -16.702772 0 398000 -16.702772 -16.702772 0.00015241179 0.00047483767 8.4504938e-05 -0.00010210723 -16.702772 0 398100 -16.702772 -16.702772 1.4171438e-06 -3.1263609e-06 3.0775971e-06 4.3001953e-06 -16.702772 0 398200 -16.702772 -16.702772 -1.3987706e-06 6.4709936e-07 -1.8794818e-06 -2.9639293e-06 -16.702772 0 398300 -16.702772 -16.702772 5.1927338e-08 -5.3200028e-08 2.2590988e-08 1.8639105e-07 -16.702772 0 398400 -16.702772 -16.702772 2.365866e-10 3.9187505e-09 3.2384339e-09 -6.4474246e-09 -16.702772 0 398492 -16.702772 -16.702772 -6.2621583e-10 -1.1316779e-09 -7.9471775e-10 4.7748197e-11 -16.702772 0 Loop time of 1.82029 on 1 procs for 948 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 = -16.7027333244 -16.7027718546 -16.7027718546 Force two-norm initial, final = 0.0342651 8.77655e-13 Force max component initial, final = 0.0285433 6.66214e-13 Final line search alpha, max atom move = 1 6.66214e-13 Iterations, force evaluations = 948 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5723 | 1.5723 | 1.5723 | 0.0 | 86.38 Neigh | 0.005105 | 0.005105 | 0.005105 | 0.0 | 0.28 Comm | 0.054633 | 0.054633 | 0.054633 | 0.0 | 3.00 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.01 Modify | 0.00099993 | 0.00099993 | 0.00099993 | 0.0 | 0.05 Other | | 0.187 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 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 : 398492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398492 -16.69689 -16.69689 47.934097 -25.92724 27.077595 142.65194 -16.69689 0 398500 -16.697106 -16.697106 -43.832394 -17.274992 -67.345989 -46.876202 -16.697106 0 398600 -16.697195 -16.697195 -0.046497661 -0.16795173 -0.17779798 0.20625673 -16.697195 0 398700 -16.697195 -16.697195 -0.11485535 -0.13304851 -0.036039629 -0.17547792 -16.697195 0 398800 -16.697195 -16.697195 -0.018995397 -0.056605902 0.0026399556 -0.0030202457 -16.697195 0 398900 -16.697195 -16.697195 -0.019010927 -0.044477389 -0.030768594 0.018213201 -16.697195 0 399000 -16.697195 -16.697195 0.051998051 0.070509564 0.053044265 0.032440324 -16.697195 0 399100 -16.697195 -16.697195 -0.0014435496 0.0040193334 -0.0023613191 -0.005988663 -16.697195 0 399200 -16.697195 -16.697195 0.00010231558 0.0077184677 0.0091505602 -0.016562081 -16.697195 0 399300 -16.697195 -16.697195 1.4193186e-05 1.4226853e-05 1.293341e-05 1.5419294e-05 -16.697195 0 399335 -16.697195 -16.697195 -2.2924982e-05 -1.4793004e-05 -1.1912149e-05 -4.2069794e-05 -16.697195 0 Loop time of 1.59798 on 1 procs for 843 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 = -16.6968899357 -16.6971954364 -16.6971954364 Force two-norm initial, final = 0.0922605 3.60222e-08 Force max component initial, final = 0.083971 2.47625e-08 Final line search alpha, max atom move = 1 2.47625e-08 Iterations, force evaluations = 843 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3632 | 1.3632 | 1.3632 | 0.0 | 85.31 Neigh | 0.012431 | 0.012431 | 0.012431 | 0.0 | 0.78 Comm | 0.050079 | 0.050079 | 0.050079 | 0.0 | 3.13 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.02 Modify | 0.00098777 | 0.00098777 | 0.00098777 | 0.0 | 0.06 Other | | 0.1711 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399335 -16.688786 -16.688786 71.113428 -27.52036 31.042653 209.81799 -16.688786 0 399400 -16.689391 -16.689391 -1.8371168 -0.76900089 -1.5796584 -3.1626912 -16.689391 0 399500 -16.689401 -16.689401 -0.00067315764 0.15377417 0.11370463 -0.26949828 -16.689401 0 399600 -16.689401 -16.689401 -0.00071076015 -0.023795105 -0.27498367 0.2966465 -16.689401 0 399700 -16.689401 -16.689401 0.010844315 0.00095673768 0.048435203 -0.016858997 -16.689401 0 399800 -16.689401 -16.689401 0.042765714 -0.010670203 0.026746337 0.11222101 -16.689401 0 399900 -16.689401 -16.689401 0.0020584513 0.0083411785 -0.0052539677 0.0030881432 -16.689401 0 400000 -16.689401 -16.689401 0.0022109638 0.0031277324 0.0052880825 -0.0017829235 -16.689401 0 400077 -16.689401 -16.689401 -0.0010671879 -0.0013037012 -0.0049590328 0.0030611703 -16.689401 0 Loop time of 1.54595 on 1 procs for 742 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 = -16.6887859711 -16.689400716 -16.689400716 Force two-norm initial, final = 0.133661 3.53485e-06 Force max component initial, final = 0.123535 2.92049e-06 Final line search alpha, max atom move = 1 2.92049e-06 Iterations, force evaluations = 742 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3067 | 1.3067 | 1.3067 | 0.0 | 84.52 Neigh | 0.018201 | 0.018201 | 0.018201 | 0.0 | 1.18 Comm | 0.047129 | 0.047129 | 0.047129 | 0.0 | 3.05 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.05 Other | | 0.1729 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63098 ave 63098 max 63098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63098 Ave neighs/atom = 543.948 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 : 400077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400077 -16.680003 -16.680003 78.168141 -31.37828 31.418399 234.4643 -16.680003 0 400100 -16.680683 -16.680683 -4.2176547 -19.318595 -2.1303635 8.7959943 -16.680683 0 400200 -16.680764 -16.680764 -0.99961954 -4.0404809 0.36742333 0.67419898 -16.680764 0 400300 -16.680764 -16.680764 -0.27751403 -0.50000555 -0.25606685 -0.076469681 -16.680764 0 400400 -16.680764 -16.680764 -0.016611184 -0.052970494 -0.029358596 0.032495538 -16.680764 0 400500 -16.680764 -16.680764 -0.013245811 -0.033304397 0.019712472 -0.026145507 -16.680764 0 400600 -16.680764 -16.680764 -0.0031755386 0.0032244787 -0.0083432542 -0.0044078403 -16.680764 0 400700 -16.680764 -16.680764 -0.0043332951 -0.0081796955 0.0046240424 -0.0094442323 -16.680764 0 400715 -16.680764 -16.680764 0.0030606489 -0.0020598447 0.0025183916 0.0087233999 -16.680764 0 Loop time of 1.19575 on 1 procs for 638 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 = -16.6800030301 -16.6807639625 -16.6807639625 Force two-norm initial, final = 0.149286 7.28546e-06 Force max component initial, final = 0.138093 5.13751e-06 Final line search alpha, max atom move = 1 5.13751e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0123 | 1.0123 | 1.0123 | 0.0 | 84.66 Neigh | 0.017672 | 0.017672 | 0.017672 | 0.0 | 1.48 Comm | 0.041536 | 0.041536 | 0.041536 | 0.0 | 3.47 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.07 Other | | 0.1232 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63114 ave 63114 max 63114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63114 Ave neighs/atom = 544.086 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 : 400715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400715 -16.671538 -16.671538 78.302758 -29.353731 29.346276 234.91573 -16.671538 0 400800 -16.672286 -16.672286 -2.2233934 -3.6144017 -8.0777075 5.0219292 -16.672286 0 400900 -16.67229 -16.67229 -0.089340314 -0.10776342 -0.12096064 -0.039296881 -16.67229 0 401000 -16.67229 -16.67229 -0.00072886809 -0.0055218162 0.0022887629 0.001046449 -16.67229 0 401100 -16.67229 -16.67229 -4.9069062e-05 -9.0694989e-05 -3.7986894e-05 -1.8525303e-05 -16.67229 0 401200 -16.67229 -16.67229 -1.3775098e-05 -9.1617269e-05 2.590545e-05 2.4386525e-05 -16.67229 0 401300 -16.67229 -16.67229 -9.2832057e-06 -5.0291266e-05 -3.0493273e-05 5.2934922e-05 -16.67229 0 401400 -16.67229 -16.67229 -8.2155892e-07 -3.998751e-06 -8.2085117e-06 9.7425859e-06 -16.67229 0 401500 -16.67229 -16.67229 -3.6362472e-06 1.4606257e-06 -1.0062581e-05 -2.3067866e-06 -16.67229 0 401600 -16.67229 -16.67229 -1.773064e-07 -4.3212948e-07 8.657421e-08 -1.8636392e-07 -16.67229 0 401700 -16.67229 -16.67229 -6.5231287e-08 -8.358417e-08 1.2464938e-08 -1.2457463e-07 -16.67229 0 401779 -16.67229 -16.67229 -2.2338959e-10 1.2380505e-10 -2.1659555e-10 -5.7737827e-10 -16.67229 0 Loop time of 2.52859 on 1 procs for 1064 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 = -16.6715384483 -16.6722898927 -16.6722898927 Force two-norm initial, final = 0.149106 9.40227e-13 Force max component initial, final = 0.138411 3.40172e-13 Final line search alpha, max atom move = 1 3.40172e-13 Iterations, force evaluations = 1064 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1021 | 2.1021 | 2.1021 | 0.0 | 83.13 Neigh | 0.012787 | 0.012787 | 0.012787 | 0.0 | 0.51 Comm | 0.093805 | 0.093805 | 0.093805 | 0.0 | 3.71 Output | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.01 Modify | 0.0012329 | 0.0012329 | 0.0012329 | 0.0 | 0.05 Other | | 0.3183 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63066 ave 63066 max 63066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63066 Ave neighs/atom = 543.672 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 : 401779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401779 -16.663972 -16.663972 71.885136 -26.453982 25.717865 216.39152 -16.663972 0 401800 -16.664532 -16.664532 -5.4615951 -2.9418515 -6.2806774 -7.1622564 -16.664532 0 401900 -16.6646 -16.6646 -0.44600622 -0.28166295 -0.53598564 -0.52037007 -16.6646 0 402000 -16.664601 -16.664601 -0.064473222 -0.12350008 -0.16752893 0.097609337 -16.664601 0 402100 -16.664601 -16.664601 -0.022508264 -0.0589304 -0.049885929 0.041291537 -16.664601 0 402200 -16.664601 -16.664601 0.0048978256 -0.032862114 -0.0077610824 0.055316674 -16.664601 0 402300 -16.664601 -16.664601 7.0853295e-05 4.942841e-05 0.00011047238 5.2659095e-05 -16.664601 0 402380 -16.664601 -16.664601 9.7460963e-07 1.3658367e-06 1.2851181e-06 2.7287415e-07 -16.664601 0 Loop time of 1.05923 on 1 procs for 601 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 = -16.6639717769 -16.6646006598 -16.6646006598 Force two-norm initial, final = 0.13708 1.18801e-09 Force max component initial, final = 0.127547 8.05422e-10 Final line search alpha, max atom move = 1 8.05422e-10 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88226 | 0.88226 | 0.88226 | 0.0 | 83.29 Neigh | 0.015718 | 0.015718 | 0.015718 | 0.0 | 1.48 Comm | 0.036714 | 0.036714 | 0.036714 | 0.0 | 3.47 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.07 Other | | 0.1237 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62994 ave 62994 max 62994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62994 Ave neighs/atom = 543.052 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 : 402380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402380 -16.657546 -16.657546 61.865418 -22.549213 21.250116 186.89535 -16.657546 0 402400 -16.657963 -16.657963 12.697396 -9.8093219 3.3304844 44.571027 -16.657963 0 402500 -16.658015 -16.658015 0.48100632 1.3831894 0.14837884 -0.088549269 -16.658015 0 402600 -16.658015 -16.658015 0.022640375 0.036186376 -0.11668535 0.1484201 -16.658015 0 402700 -16.658015 -16.658015 0.00035702418 -0.0012370003 0.0018079823 0.00050009049 -16.658015 0 402735 -16.658015 -16.658015 -4.966492e-08 -1.6877326e-06 6.2083847e-07 9.1789934e-07 -16.658015 0 Loop time of 0.605598 on 1 procs for 355 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.657546211 -16.6580150527 -16.6580150527 Force two-norm initial, final = 0.118213 7.32607e-08 Force max component initial, final = 0.110201 1.65349e-08 Final line search alpha, max atom move = 0.5 8.26745e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50555 | 0.50555 | 0.50555 | 0.0 | 83.48 Neigh | 0.019161 | 0.019161 | 0.019161 | 0.0 | 3.16 Comm | 0.021698 | 0.021698 | 0.021698 | 0.0 | 3.58 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.07 Other | | 0.05867 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 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 : 402735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402735 -16.652382 -16.652382 49.954864 -18.417485 16.896583 151.38549 -16.652382 0 402800 -16.652689 -16.652689 -0.95021279 -1.3842879 -0.069831172 -1.3965193 -16.652689 0 402900 -16.652692 -16.652692 0.0024254102 0.012593104 -0.0056805214 0.00036364777 -16.652692 0 403000 -16.652692 -16.652692 0.0020464139 0.0074611571 0.0011839406 -0.0025058559 -16.652692 0 403051 -16.652692 -16.652692 -0.0019733938 -0.0031561611 -0.0016056645 -0.0011583559 -16.652692 0 Loop time of 0.89851 on 1 procs for 316 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 = -16.6523821796 -16.6526922734 -16.6526922734 Force two-norm initial, final = 0.0956979 2.24543e-06 Force max component initial, final = 0.0892922 1.86218e-06 Final line search alpha, max atom move = 1 1.86218e-06 Iterations, force evaluations = 316 631 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7167 | 0.7167 | 0.7167 | 0.0 | 79.77 Neigh | 0.014678 | 0.014678 | 0.014678 | 0.0 | 1.63 Comm | 0.020748 | 0.020748 | 0.020748 | 0.0 | 2.31 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.04 Other | | 0.1459 | | | 16.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63026 ave 63026 max 63026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63026 Ave neighs/atom = 543.328 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 : 403051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403051 -16.648507 -16.648507 37.233509 -14.393642 12.368836 113.72533 -16.648507 0 403100 -16.64868 -16.64868 -4.1068542 -1.6724341 -3.9726333 -6.6754951 -16.64868 0 403200 -16.648684 -16.648684 -0.39017655 -0.43070599 -0.89181923 0.15199556 -16.648684 0 403300 -16.648684 -16.648684 -0.10088645 -0.069510259 -0.34843384 0.11528476 -16.648684 0 403400 -16.648684 -16.648684 -0.025107761 -0.050055188 -0.023500178 -0.0017679175 -16.648684 0 403500 -16.648684 -16.648684 -0.0077526124 -0.020467887 -0.0075862776 0.0047963269 -16.648684 0 403600 -16.648684 -16.648684 2.5622382e-05 -0.00011570175 -6.7404743e-05 0.00025997364 -16.648684 0 403700 -16.648684 -16.648684 3.1779528e-06 6.3719843e-06 -1.3936394e-05 1.7098268e-05 -16.648684 0 Loop time of 1.10522 on 1 procs for 649 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.648507218 -16.6486840258 -16.6486840258 Force two-norm initial, final = 0.0718753 1.84542e-08 Force max component initial, final = 0.067097 1.00878e-08 Final line search alpha, max atom move = 1 1.00878e-08 Iterations, force evaluations = 649 1297 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92434 | 0.92434 | 0.92434 | 0.0 | 83.63 Neigh | 0.010332 | 0.010332 | 0.010332 | 0.0 | 0.93 Comm | 0.042616 | 0.042616 | 0.042616 | 0.0 | 3.86 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.02 Modify | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.08 Other | | 0.1268 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 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 : 403700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403700 -16.645938 -16.645938 25.549335 -10.45595 8.6969538 78.407 -16.645938 0 403800 -16.646018 -16.646018 0.10723813 0.15843734 0.16350283 -0.00022578176 -16.646018 0 403900 -16.646018 -16.646018 -0.001316418 -0.0029809436 0.0076645581 -0.0086328686 -16.646018 0 404000 -16.646018 -16.646018 -2.3743379e-05 -3.6513727e-05 2.004463e-05 -5.4761041e-05 -16.646018 0 404074 -16.646018 -16.646018 -4.9818527e-09 5.8608834e-09 -2.2909562e-08 2.1031203e-09 -16.646018 0 Loop time of 0.915577 on 1 procs for 374 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6459377453 -16.6460183598 -16.6460183598 Force two-norm initial, final = 0.0494071 1.60617e-09 Force max component initial, final = 0.046269 4.71774e-10 Final line search alpha, max atom move = 0.5 2.35887e-10 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78305 | 0.78305 | 0.78305 | 0.0 | 85.53 Neigh | 0.0059011 | 0.0059011 | 0.0059011 | 0.0 | 0.64 Comm | 0.030582 | 0.030582 | 0.030582 | 0.0 | 3.34 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.01 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.06 Other | | 0.09545 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62986 ave 62986 max 62986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62986 Ave neighs/atom = 542.983 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 : 404074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404074 -16.644668 -16.644668 12.66452 -3.2724287 3.5182189 37.747771 -16.644668 0 404100 -16.644687 -16.644687 -0.40416369 -0.0091254584 0.071853097 -1.2752187 -16.644687 0 404200 -16.644688 -16.644688 0.68766508 0.80510665 0.62620967 0.63167893 -16.644688 0 404300 -16.644688 -16.644688 0.45557843 0.47279153 0.48554562 0.40839815 -16.644688 0 404400 -16.644688 -16.644688 0.047143204 0.29065296 -0.0023039892 -0.14691936 -16.644688 0 404500 -16.644688 -16.644688 -0.0047653614 -0.0090824358 0.0056513188 -0.010864967 -16.644688 0 404600 -16.644688 -16.644688 -0.00012237463 -0.00017432473 -0.0001028865 -8.9912673e-05 -16.644688 0 404655 -16.644688 -16.644688 7.4003159e-07 -2.1657902e-07 -2.4579429e-07 2.6824681e-06 -16.644688 0 Loop time of 1.0128 on 1 procs for 581 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 = -16.6446683199 -16.6446884278 -16.6446884278 Force two-norm initial, final = 0.0237115 8.1377e-09 Force max component initial, final = 0.0222787 1.84431e-09 Final line search alpha, max atom move = 1 1.84431e-09 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83375 | 0.83375 | 0.83375 | 0.0 | 82.32 Neigh | 0.0049326 | 0.0049326 | 0.0049326 | 0.0 | 0.49 Comm | 0.03644 | 0.03644 | 0.03644 | 0.0 | 3.60 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.07 Other | | 0.1368 | | | 13.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404655 -16.644687 -16.644687 -1.0667625 -0.86724552 -1.2758848 -1.0571573 -16.644687 0 404700 -16.644687 -16.644687 -0.008125616 -0.011582695 -0.0053577682 -0.0074363848 -16.644687 0 404800 -16.644687 -16.644687 -2.1745012e-06 -3.5191289e-06 -1.7740371e-05 1.4735996e-05 -16.644687 0 404855 -16.644687 -16.644687 -1.4942887e-06 -1.7689262e-07 -7.0478815e-07 -3.6011854e-06 -16.644687 0 Loop time of 0.632758 on 1 procs for 200 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 = -16.6446866105 -16.6446866161 -16.6446866161 Force two-norm initial, final = 0.00110534 2.18613e-09 Force max component initial, final = 0.000753081 2.12556e-09 Final line search alpha, max atom move = 1 2.12556e-09 Iterations, force evaluations = 200 399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51181 | 0.51181 | 0.51181 | 0.0 | 80.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034621 | 0.034621 | 0.034621 | 0.0 | 5.47 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.04 Other | | 0.086 | | | 13.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 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 : 404855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404855 -16.646 -16.646 -11.984701 5.3022851 -4.5412966 -36.715092 -16.646 0 404900 -16.646017 -16.646017 0.76924996 1.7931016 0.30427259 0.21037566 -16.646017 0 405000 -16.646019 -16.646019 0.44348656 0.73359549 0.33147373 0.26539047 -16.646019 0 405100 -16.646019 -16.646019 0.37608237 0.33541148 0.5192314 0.27360422 -16.646019 0 405200 -16.646019 -16.646019 0.095343397 0.084677615 0.065748048 0.13560453 -16.646019 0 405300 -16.646019 -16.646019 0.00026272618 0.00035548682 0.00021246778 0.00022022394 -16.646019 0 405377 -16.646019 -16.646019 -2.0355021e-06 -3.946394e-06 -3.202509e-06 1.0423967e-06 -16.646019 0 Loop time of 1.70966 on 1 procs for 522 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 = -16.645999757 -16.6460187995 -16.6460187995 Force two-norm initial, final = 0.0232233 3.95775e-09 Force max component initial, final = 0.0216707 2.32913e-09 Final line search alpha, max atom move = 1 2.32913e-09 Iterations, force evaluations = 522 1043 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4796 | 1.4796 | 1.4796 | 0.0 | 86.54 Neigh | 0.0072322 | 0.0072322 | 0.0072322 | 0.0 | 0.42 Comm | 0.063146 | 0.063146 | 0.063146 | 0.0 | 3.69 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.04 Other | | 0.1588 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405377 -16.648608 -16.648608 -23.922603 9.4282285 -7.8176058 -73.37843 -16.648608 0 405400 -16.648677 -16.648677 6.3944084 2.9036635 -4.5537579 20.83332 -16.648677 0 405500 -16.648684 -16.648684 0.34467237 0.30987884 0.53099236 0.19314592 -16.648684 0 405600 -16.648684 -16.648684 0.00018412317 0.0017859712 -0.00050201677 -0.00073158491 -16.648684 0 405663 -16.648684 -16.648684 -8.8279716e-05 2.1322523e-06 -0.00013332832 -0.00013364308 -16.648684 0 Loop time of 0.680722 on 1 procs for 286 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 = -16.648607995 -16.648684171 -16.648684171 Force two-norm initial, final = 0.0462036 1.16896e-07 Force max component initial, final = 0.0433078 7.88763e-08 Final line search alpha, max atom move = 1 7.88763e-08 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5714 | 0.5714 | 0.5714 | 0.0 | 83.94 Neigh | 0.027574 | 0.027574 | 0.027574 | 0.0 | 4.05 Comm | 0.020401 | 0.020401 | 0.020401 | 0.0 | 3.00 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.06 Other | | 0.06081 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 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 : 405663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405663 -16.652516 -16.652516 -34.312052 13.008108 -11.205455 -104.73881 -16.652516 0 405700 -16.652671 -16.652671 2.1871481 2.2235887 4.7899582 -0.45210251 -16.652671 0 405800 -16.65268 -16.65268 1.085033 2.2558271 1.1538182 -0.15454639 -16.65268 0 405900 -16.652681 -16.652681 1.1172897 1.4601259 0.27541203 1.6163313 -16.652681 0 406000 -16.652682 -16.652682 0.2010519 0.57738752 -0.12914592 0.1549141 -16.652682 0 406100 -16.652682 -16.652682 0.0025761395 -0.03544048 0.026539548 0.016629351 -16.652682 0 406200 -16.652682 -16.652682 1.1842793e-05 2.1110047e-05 2.6686009e-05 -1.2267676e-05 -16.652682 0 406300 -16.652682 -16.652682 7.6234453e-06 3.9564112e-05 -1.9454262e-07 -1.6499233e-05 -16.652682 0 406369 -16.652682 -16.652682 8.1415276e-09 -1.0509212e-07 -1.621929e-07 2.917096e-07 -16.652682 0 Loop time of 2.05468 on 1 procs for 706 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6525160981 -16.6526819607 -16.6526819607 Force two-norm initial, final = 0.0661365 1.67839e-09 Force max component initial, final = 0.0618078 3.40742e-10 Final line search alpha, max atom move = 0.5 1.70371e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7463 | 1.7463 | 1.7463 | 0.0 | 84.99 Neigh | 0.0098007 | 0.0098007 | 0.0098007 | 0.0 | 0.48 Comm | 0.1029 | 0.1029 | 0.1029 | 0.0 | 5.01 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 0.05 Other | | 0.1945 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 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 : 406369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406369 -16.65771 -16.65771 -45.484924 15.363465 -15.235781 -136.58246 -16.65771 0 406400 -16.657979 -16.657979 -4.991784 -7.5661331 5.3456198 -12.754839 -16.657979 0 406500 -16.657998 -16.657998 -0.3449881 -0.3846198 -0.41363722 -0.23670728 -16.657998 0 406600 -16.657998 -16.657998 -0.014334527 -0.025728788 -0.073950323 0.05667553 -16.657998 0 406700 -16.657998 -16.657998 0.0052627941 0.0025507394 0.0038923841 0.0093452588 -16.657998 0 406800 -16.657998 -16.657998 1.6865359e-05 3.0682306e-05 3.3610178e-05 -1.3696406e-05 -16.657998 0 406900 -16.657998 -16.657998 1.906381e-07 1.7095382e-07 1.1352942e-07 2.8743107e-07 -16.657998 0 406967 -16.657998 -16.657998 -3.0823174e-09 -1.5378421e-08 -4.0502083e-09 1.0181677e-08 -16.657998 0 Loop time of 1.90298 on 1 procs for 598 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 = -16.6577100713 -16.6579976714 -16.6579976714 Force two-norm initial, final = 0.0861961 1.32481e-11 Force max component initial, final = 0.0805827 9.07037e-12 Final line search alpha, max atom move = 1 9.07037e-12 Iterations, force evaluations = 598 1195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6305 | 1.6305 | 1.6305 | 0.0 | 85.68 Neigh | 0.016224 | 0.016224 | 0.016224 | 0.0 | 0.85 Comm | 0.11587 | 0.11587 | 0.11587 | 0.0 | 6.09 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.05 Other | | 0.1394 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62898 ave 62898 max 62898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62898 Ave neighs/atom = 542.224 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406967 -16.664151 -16.664151 -53.460572 20.517788 -17.381356 -163.51815 -16.664151 0 407000 -16.664552 -16.664552 -4.4658653 -0.53597183 -7.5494442 -5.3121799 -16.664552 0 407100 -16.664574 -16.664574 1.2964052 -0.18278333 -0.060659362 4.1326583 -16.664574 0 407200 -16.664577 -16.664577 0.42074387 0.09354865 1.7912929 -0.62260996 -16.664577 0 407300 -16.664577 -16.664577 0.2000717 0.94004632 -0.013421023 -0.3264102 -16.664577 0 407400 -16.664577 -16.664577 -0.037434158 -0.041496545 -0.056870195 -0.013935734 -16.664577 0 407500 -16.664577 -16.664577 0.001157622 0.019016228 0.043211638 -0.058755 -16.664577 0 407600 -16.664577 -16.664577 0.0028585175 0.0019731247 0.00090780086 0.005694627 -16.664577 0 407673 -16.664577 -16.664577 -1.2322848e-06 -2.3003612e-05 1.8535775e-05 7.7098289e-07 -16.664577 0 Loop time of 2.38024 on 1 procs for 706 steps with 116 atoms 54.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6641514597 -16.6645770245 -16.6645770245 Force two-norm initial, final = 0.103409 2.16857e-07 Force max component initial, final = 0.0964485 3.97026e-08 Final line search alpha, max atom move = 0.5 1.98513e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9404 | 1.9404 | 1.9404 | 0.0 | 81.52 Neigh | 0.023339 | 0.023339 | 0.023339 | 0.0 | 0.98 Comm | 0.085329 | 0.085329 | 0.085329 | 0.0 | 3.58 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.00099444 | 0.00099444 | 0.00099444 | 0.0 | 0.04 Other | | 0.33 | | | 13.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 407673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407673 -16.671697 -16.671697 -61.855785 22.661679 -21.00109 -187.22794 -16.671697 0 407700 -16.672222 -16.672222 2.5994144 2.8665497 6.1574488 -1.2257553 -16.672222 0 407800 -16.672262 -16.672262 0.22115991 0.80024492 -2.2533478 2.1165826 -16.672262 0 407900 -16.672263 -16.672263 -0.64459152 -1.6513712 -0.3027026 0.020299233 -16.672263 0 408000 -16.672264 -16.672264 0.0035383937 0.63271264 0.39265528 -1.0147527 -16.672264 0 408100 -16.672264 -16.672264 -0.015568029 -0.020688652 -0.0053786743 -0.02063676 -16.672264 0 408200 -16.672264 -16.672264 -4.3971812e-05 0.00013898625 -0.00016719356 -0.00010370813 -16.672264 0 408300 -16.672264 -16.672264 -3.4168205e-08 -3.4185405e-09 -3.1515189e-08 -6.7570885e-08 -16.672264 0 408366 -16.672264 -16.672264 -4.7672899e-09 8.372459e-09 -1.3445761e-08 -9.2285675e-09 -16.672264 0 Loop time of 1.85872 on 1 procs for 693 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6716969878 -16.6722639221 -16.6722639221 Force two-norm initial, final = 0.118435 1.95064e-11 Force max component initial, final = 0.110398 7.92574e-12 Final line search alpha, max atom move = 1 7.92574e-12 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.537 | 1.537 | 1.537 | 0.0 | 82.69 Neigh | 0.022368 | 0.022368 | 0.022368 | 0.0 | 1.20 Comm | 0.073459 | 0.073459 | 0.073459 | 0.0 | 3.95 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 0.05 Other | | 0.2248 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 17 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 : 408366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408366 -16.68006 -16.68006 -68.400102 23.647834 -24.660302 -204.18784 -16.68006 0 408400 -16.680692 -16.680692 -15.469291 -8.4364889 -34.059407 -3.9119771 -16.680692 0 408500 -16.680736 -16.680736 -0.52400497 -3.5004545 0.53722009 1.3912195 -16.680736 0 408600 -16.680737 -16.680737 0.52375227 1.0472969 0.070887751 0.45307215 -16.680737 0 408700 -16.680737 -16.680737 -0.13643552 -0.31617282 0.012254428 -0.10538817 -16.680737 0 408800 -16.680737 -16.680737 0.067633949 0.065253886 0.067678093 0.069969869 -16.680737 0 408900 -16.680737 -16.680737 0.0033219333 0.0028431853 0.0017228007 0.0053998139 -16.680737 0 409000 -16.680737 -16.680737 0.001932458 0.0012803179 -0.00099494327 0.0055119992 -16.680737 0 409100 -16.680737 -16.680737 1.5368168e-05 -0.00030508824 0.00086785589 -0.00051666315 -16.680737 0 409200 -16.680737 -16.680737 1.0946802e-06 -9.0324951e-06 2.7753563e-05 -1.5437027e-05 -16.680737 0 409274 -16.680737 -16.680737 3.2994804e-07 -2.1909075e-07 1.7179975e-06 -5.0906267e-07 -16.680737 0 Loop time of 2.95279 on 1 procs for 908 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 = -16.6800599194 -16.6807368885 -16.6807368885 Force two-norm initial, final = 0.129137 1.07658e-09 Force max component initial, final = 0.120355 1.01231e-09 Final line search alpha, max atom move = 1 1.01231e-09 Iterations, force evaluations = 908 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3833 | 2.3833 | 2.3833 | 0.0 | 80.71 Neigh | 0.038938 | 0.038938 | 0.038938 | 0.0 | 1.32 Comm | 0.15641 | 0.15641 | 0.15641 | 0.0 | 5.30 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.0012228 | 0.0012228 | 0.0012228 | 0.0 | 0.04 Other | | 0.3727 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63003 ave 63003 max 63003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63003 Ave neighs/atom = 543.129 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409274 -16.688696 -16.688696 -68.063774 24.805109 -26.51006 -202.48637 -16.688696 0 409300 -16.689324 -16.689324 21.171654 17.055927 24.320888 22.138147 -16.689324 0 409400 -16.689382 -16.689382 0.081892819 0.66462205 -0.78650047 0.36755688 -16.689382 0 409500 -16.689383 -16.689383 0.70978312 1.2252667 0.01109956 0.89298311 -16.689383 0 409600 -16.689383 -16.689383 0.043781126 -0.0083571716 0.29803436 -0.15833381 -16.689383 0 409700 -16.689383 -16.689383 0.0010682927 0.0087896314 0.0025468167 -0.00813157 -16.689383 0 409800 -16.689383 -16.689383 0.00053601066 0.0012403036 -0.001194924 0.0015626524 -16.689383 0 409900 -16.689383 -16.689383 -0.00056481599 -0.00070108879 -0.00029584273 -0.00069751643 -16.689383 0 409961 -16.689383 -16.689383 0.00019078472 9.6527847e-05 0.0003685366 0.00010728972 -16.689383 0 Loop time of 2.17911 on 1 procs for 687 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 = -16.6886963228 -16.6893832839 -16.6893832839 Force two-norm initial, final = 0.128541 2.38237e-07 Force max component initial, final = 0.119305 2.17076e-07 Final line search alpha, max atom move = 1 2.17076e-07 Iterations, force evaluations = 687 1373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7729 | 1.7729 | 1.7729 | 0.0 | 81.36 Neigh | 0.030921 | 0.030921 | 0.030921 | 0.0 | 1.42 Comm | 0.078479 | 0.078479 | 0.078479 | 0.0 | 3.60 Output | 0.012542 | 0.012542 | 0.012542 | 0.0 | 0.58 Modify | 0.00096774 | 0.00096774 | 0.00096774 | 0.0 | 0.04 Other | | 0.2833 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63026 ave 63026 max 63026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63026 Ave neighs/atom = 543.328 Neighbor list builds = 25 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409961 -16.696634 -16.696634 -61.741837 23.916762 -27.323112 -181.81916 -16.696634 0 410000 -16.697166 -16.697166 -2.7014932 -1.9665335 -2.1686116 -3.9693344 -16.697166 0 410100 -16.697194 -16.697194 -0.1329167 3.5266661e-06 -0.46102696 0.062273347 -16.697194 0 410200 -16.697194 -16.697194 -0.093702883 -0.16450289 -0.060899316 -0.055706442 -16.697194 0 410300 -16.697194 -16.697194 -0.00044768889 -0.0015976347 0.0046138038 -0.0043592358 -16.697194 0 410332 -16.697194 -16.697194 -7.5703814e-07 -1.7317631e-07 3.1052943e-08 -2.1289911e-06 -16.697194 0 Loop time of 1.34803 on 1 procs for 371 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 = -16.6966336972 -16.6971942156 -16.6971942156 Force two-norm initial, final = 0.115895 8.14597e-08 Force max component initial, final = 0.107087 1.44968e-08 Final line search alpha, max atom move = 0.5 7.24839e-09 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0892 | 1.0892 | 1.0892 | 0.0 | 80.80 Neigh | 0.060309 | 0.060309 | 0.060309 | 0.0 | 4.47 Comm | 0.043167 | 0.043167 | 0.043167 | 0.0 | 3.20 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.04 Other | | 0.1547 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63090 ave 63090 max 63090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63090 Ave neighs/atom = 543.879 Neighbor list builds = 17 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 : 410332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410332 -16.702519 -16.702519 -44.890214 21.462946 -24.498708 -131.63488 -16.702519 0 410400 -16.702808 -16.702808 -0.57590145 -2.6928841 1.4242464 -0.45906663 -16.702808 0 410500 -16.70281 -16.70281 -0.47163192 -0.87082952 -0.48126165 -0.062804586 -16.70281 0 410600 -16.70281 -16.70281 -0.36882359 -0.23353905 -0.76187204 -0.11105967 -16.70281 0 410700 -16.70281 -16.70281 -0.045750272 0.20137271 -0.13795951 -0.20066402 -16.70281 0 410800 -16.70281 -16.70281 -2.9161275e-05 2.7172293e-05 0.00012298566 -0.00023764178 -16.70281 0 Loop time of 1.41188 on 1 procs for 468 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7025187345 -16.7028104851 -16.7028104851 Force two-norm initial, final = 0.0847466 4.47497e-07 Force max component initial, final = 0.0775035 1.39926e-07 Final line search alpha, max atom move = 1 1.39926e-07 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1566 | 1.1566 | 1.1566 | 0.0 | 81.92 Neigh | 0.037334 | 0.037334 | 0.037334 | 0.0 | 2.64 Comm | 0.07642 | 0.07642 | 0.07642 | 0.0 | 5.41 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.01 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.05 Other | | 0.1407 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63106 ave 63106 max 63106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63106 Ave neighs/atom = 544.017 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410800 -16.704792 -16.704792 -15.7456 18.685972 -17.703092 -48.21968 -16.704792 0 410900 -16.704832 -16.704832 0.23101563 0.50863436 0.25840997 -0.073997448 -16.704832 0 411000 -16.704832 -16.704832 0.019903603 0.002229462 0.026730383 0.030750963 -16.704832 0 411100 -16.704832 -16.704832 0.0016779558 0.0016041881 0.00097826893 0.0024514105 -16.704832 0 411200 -16.704832 -16.704832 3.0563862e-06 3.8798077e-06 5.9874509e-06 -6.9810003e-07 -16.704832 0 411290 -16.704832 -16.704832 4.2217913e-07 7.2644102e-07 1.1747166e-07 4.2262472e-07 -16.704832 0 Loop time of 1.11203 on 1 procs for 490 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 = -16.704792308 -16.7048322166 -16.7048322166 Force two-norm initial, final = 0.0339013 5.74897e-10 Force max component initial, final = 0.028384 4.27539e-10 Final line search alpha, max atom move = 1 4.27539e-10 Iterations, force evaluations = 490 979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9375 | 0.9375 | 0.9375 | 0.0 | 84.31 Neigh | 0.0059907 | 0.0059907 | 0.0059907 | 0.0 | 0.54 Comm | 0.033844 | 0.033844 | 0.033844 | 0.0 | 3.04 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.06 Other | | 0.1339 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 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 : 411290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411290 -16.702469 -16.702469 19.942766 11.9967 -8.3163451 56.147944 -16.702469 0 411300 -16.702508 -16.702508 3.2682223 2.8904982 4.2653937 2.6487752 -16.702508 0 411400 -16.702517 -16.702517 -0.060462802 -0.40608442 -0.033815765 0.25851178 -16.702517 0 411500 -16.702517 -16.702517 -0.15469521 -0.23489881 -0.12958889 -0.099597937 -16.702517 0 411600 -16.702517 -16.702517 0.018735903 0.0083025125 0.0084003845 0.039504811 -16.702517 0 411700 -16.702517 -16.702517 0.00095615528 0.0012246735 0.001527648 0.00011614443 -16.702517 0 411707 -16.702517 -16.702517 -1.8438332e-05 -0.00019883444 -3.6095358e-05 0.0001796148 -16.702517 0 Loop time of 1.35418 on 1 procs for 417 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 = -16.7024685859 -16.7025173504 -16.7025173504 Force two-norm initial, final = 0.0362642 8.3888e-07 Force max component initial, final = 0.0330483 1.667e-07 Final line search alpha, max atom move = 0.5 8.33498e-08 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1136 | 1.1136 | 1.1136 | 0.0 | 82.23 Neigh | 0.024756 | 0.024756 | 0.024756 | 0.0 | 1.83 Comm | 0.044029 | 0.044029 | 0.044029 | 0.0 | 3.25 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.04 Other | | 0.1711 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 411707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411707 -16.695886 -16.695886 55.881452 4.991863 1.8707287 160.78176 -16.695886 0 411800 -16.696264 -16.696264 2.0572376 3.5363526 -0.092003265 2.7273636 -16.696264 0 411900 -16.696264 -16.696264 0.039958364 0.045723862 0.031769054 0.042382174 -16.696264 0 412000 -16.696264 -16.696264 0.022025657 0.009191848 0.043902941 0.012982181 -16.696264 0 412087 -16.696264 -16.696264 2.3607248e-05 -0.00013110298 -9.2612869e-05 0.00029453759 -16.696264 0 Loop time of 0.647865 on 1 procs for 380 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6958855962 -16.6962639658 -16.6962639658 Force two-norm initial, final = 0.100907 5.36524e-07 Force max component initial, final = 0.0946441 1.73369e-07 Final line search alpha, max atom move = 0.5 8.66845e-08 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52573 | 0.52573 | 0.52573 | 0.0 | 81.15 Neigh | 0.022137 | 0.022137 | 0.022137 | 0.0 | 3.42 Comm | 0.025281 | 0.025281 | 0.025281 | 0.0 | 3.90 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.07 Other | | 0.07416 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 Neighbor list builds = 17 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 : 412087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412087 -16.686569 -16.686569 81.346905 -5.5555606 9.7512725 239.845 -16.686569 0 412100 -16.68723 -16.68723 11.307477 65.374643 30.516984 -61.969195 -16.68723 0 412200 -16.687364 -16.687364 0.46426557 2.678414 -1.5423668 0.25674949 -16.687364 0 412300 -16.687366 -16.687366 0.19806414 0.87884602 -0.12676973 -0.15788388 -16.687366 0 412400 -16.687366 -16.687366 -0.0023002138 0.00071032572 5.4543661e-05 -0.0076655109 -16.687366 0 412500 -16.687366 -16.687366 5.7894224e-05 5.617175e-05 5.9094126e-05 5.8416796e-05 -16.687366 0 412600 -16.687366 -16.687366 -8.0727497e-07 -3.7594648e-06 -1.5931309e-06 2.9307708e-06 -16.687366 0 412661 -16.687366 -16.687366 3.0822781e-07 -3.1914252e-07 -1.0025694e-06 2.2463954e-06 -16.687366 0 Loop time of 1.14435 on 1 procs for 574 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 = -16.686568644 -16.6873656351 -16.6873656351 Force two-norm initial, final = 0.150447 1.49188e-09 Force max component initial, final = 0.141221 1.32258e-09 Final line search alpha, max atom move = 1 1.32258e-09 Iterations, force evaluations = 574 1147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88858 | 0.88858 | 0.88858 | 0.0 | 77.65 Neigh | 0.016903 | 0.016903 | 0.016903 | 0.0 | 1.48 Comm | 0.064375 | 0.064375 | 0.064375 | 0.0 | 5.63 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.06 Other | | 0.1737 | | | 15.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63066 ave 63066 max 63066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63066 Ave neighs/atom = 543.672 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 : 412661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412661 -16.676227 -16.676227 94.933285 -10.625122 14.249673 281.1753 -16.676227 0 412700 -16.677242 -16.677242 0.89974803 -18.056236 6.8258212 13.929659 -16.677242 0 412800 -16.677286 -16.677286 -0.019647229 0.1579085 0.060975762 -0.27782595 -16.677286 0 412900 -16.677286 -16.677286 0.17420316 0.24818654 0.20720691 0.067216037 -16.677286 0 413000 -16.677286 -16.677286 -0.085657864 0.0029620475 -0.041169167 -0.21876647 -16.677286 0 413100 -16.677286 -16.677286 0.011025533 0.025113201 0.01849906 -0.010535662 -16.677286 0 413200 -16.677286 -16.677286 0.00020928056 0.0016355738 -0.0061922982 0.0051845662 -16.677286 0 413300 -16.677286 -16.677286 -0.00030164352 0.00038938606 -0.00063696802 -0.0006573486 -16.677286 0 413367 -16.677286 -16.677286 1.0990115e-08 -1.2707583e-08 1.0193928e-07 -5.6261353e-08 -16.677286 0 Loop time of 1.63429 on 1 procs for 706 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6762274486 -16.6772859085 -16.6772859085 Force two-norm initial, final = 0.176376 1.28992e-08 Force max component initial, final = 0.16562 3.24486e-09 Final line search alpha, max atom move = 0.5 1.62243e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3312 | 1.3312 | 1.3312 | 0.0 | 81.45 Neigh | 0.015899 | 0.015899 | 0.015899 | 0.0 | 0.97 Comm | 0.10824 | 0.10824 | 0.10824 | 0.0 | 6.62 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.016029 | 0.016029 | 0.016029 | 0.0 | 0.98 Other | | 0.1627 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 Neighbor list builds = 15 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 : 413367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413367 -16.666069 -16.666069 95.684794 -17.109663 15.710858 288.45319 -16.666069 0 413400 -16.667081 -16.667081 13.481868 31.723984 -7.6490703 16.37069 -16.667081 0 413500 -16.667164 -16.667164 -1.1234146 -2.0388723 -0.099545281 -1.2318262 -16.667164 0 413600 -16.667164 -16.667164 -0.069401388 -0.55359944 0.28369163 0.061703639 -16.667164 0 413700 -16.667164 -16.667164 0.15983198 -0.0064175807 0.15956523 0.3263483 -16.667164 0 413800 -16.667164 -16.667164 0.0030804949 0.0078936129 -0.0021358117 0.0034836836 -16.667164 0 413900 -16.667164 -16.667164 6.2492453e-06 1.6681772e-05 -1.1338196e-05 1.3404161e-05 -16.667164 0 413996 -16.667164 -16.667164 4.3960813e-08 1.5925327e-07 -2.5146516e-07 2.2409433e-07 -16.667164 0 Loop time of 2.0032 on 1 procs for 629 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 = -16.6660694688 -16.6671642034 -16.6671642034 Force two-norm initial, final = 0.18103 2.24813e-10 Force max component initial, final = 0.169983 1.48247e-10 Final line search alpha, max atom move = 1 1.48247e-10 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7096 | 1.7096 | 1.7096 | 0.0 | 85.34 Neigh | 0.018821 | 0.018821 | 0.018821 | 0.0 | 0.94 Comm | 0.088132 | 0.088132 | 0.088132 | 0.0 | 4.40 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.04 Other | | 0.1856 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 Neighbor list builds = 15 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 : 413996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413996 -16.66274 -16.66274 38.362893 8.6298636 -9.885117 116.34393 -16.66274 0 414000 -16.662821 -16.662821 -121.94276 -174.01403 -174.33046 -17.483784 -16.662821 0 414100 -16.662926 -16.662926 4.3816163 4.1228441 9.2185239 -0.196519 -16.662926 0 414200 -16.662928 -16.662928 0.17112789 0.014098168 0.13153199 0.36775352 -16.662928 0 414300 -16.662928 -16.662928 0.011312081 0.17986385 0.028566743 -0.17449435 -16.662928 0 414400 -16.662928 -16.662928 -0.00049768342 0.0010976791 0.00039900337 -0.0029897327 -16.662928 0 414478 -16.662928 -16.662928 -5.1877219e-07 -4.8814973e-06 2.7599924e-06 5.6518825e-07 -16.662928 0 Loop time of 1.49219 on 1 procs for 482 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 = -16.6627395247 -16.6629282315 -16.6629282315 Force two-norm initial, final = 0.073145 5.00319e-09 Force max component initial, final = 0.0685929 2.87855e-09 Final line search alpha, max atom move = 1 2.87855e-09 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2643 | 1.2643 | 1.2643 | 0.0 | 84.73 Neigh | 0.024125 | 0.024125 | 0.024125 | 0.0 | 1.62 Comm | 0.041235 | 0.041235 | 0.041235 | 0.0 | 2.76 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.04 Other | | 0.1618 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 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 : 414478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414478 -16.652378 -16.652378 91.975218 -18.544665 12.068388 282.40193 -16.652378 0 414500 -16.653279 -16.653279 3.1468751 10.12169 3.7998076 -4.480872 -16.653279 0 414600 -16.653396 -16.653396 -0.12058024 -0.21714548 -0.25248201 0.10788678 -16.653396 0 414700 -16.653396 -16.653396 0.042769096 0.15831532 0.19341805 -0.22342608 -16.653396 0 414772 -16.653396 -16.653396 -0.00094252758 -0.0012373885 -0.0014301713 -0.00016002295 -16.653396 0 Loop time of 0.947317 on 1 procs for 294 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 = -16.6523779575 -16.6533963789 -16.6533963789 Force two-norm initial, final = 0.176825 2.54232e-06 Force max component initial, final = 0.16653 8.43716e-07 Final line search alpha, max atom move = 1 8.43716e-07 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8309 | 0.8309 | 0.8309 | 0.0 | 87.71 Neigh | 0.019771 | 0.019771 | 0.019771 | 0.0 | 2.09 Comm | 0.018507 | 0.018507 | 0.018507 | 0.0 | 1.95 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.04 Other | | 0.07768 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 Neighbor list builds = 19 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414772 -16.644267 -16.644267 79.995801 -19.334579 10.795146 248.52684 -16.644267 0 414800 -16.645026 -16.645026 1.1958853 -1.3773722 8.7329858 -3.7679577 -16.645026 0 414900 -16.645067 -16.645067 0.51327456 0.70265727 -0.113339 0.95050539 -16.645067 0 415000 -16.645067 -16.645067 0.51151234 0.50594833 -0.22139397 1.2499826 -16.645067 0 415100 -16.645067 -16.645067 0.019213714 -0.089832721 0.058869291 0.088604571 -16.645067 0 415200 -16.645067 -16.645067 -0.0053016233 -0.0084156404 -0.0018786288 -0.0056106007 -16.645067 0 415300 -16.645067 -16.645067 -1.8592587e-06 -2.421816e-06 -1.166036e-06 -1.989924e-06 -16.645067 0 415400 -16.645067 -16.645067 4.480198e-11 -9.7138257e-10 2.3842749e-09 -1.2784864e-09 -16.645067 0 415449 -16.645067 -16.645067 6.3504206e-11 -8.3380298e-11 -1.6057176e-10 4.3446468e-10 -16.645067 0 Loop time of 1.37749 on 1 procs for 677 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 = -16.644267298 -16.6450672585 -16.6450672585 Force two-norm initial, final = 0.155724 6.27738e-13 Force max component initial, final = 0.146624 2.56317e-13 Final line search alpha, max atom move = 1 2.56317e-13 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1397 | 1.1397 | 1.1397 | 0.0 | 82.74 Neigh | 0.031755 | 0.031755 | 0.031755 | 0.0 | 2.31 Comm | 0.053662 | 0.053662 | 0.053662 | 0.0 | 3.90 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.06 Other | | 0.1514 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62898 ave 62898 max 62898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62898 Ave neighs/atom = 542.224 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 : 415449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415449 -16.637469 -16.637469 67.331437 -18.709857 10.084419 210.61975 -16.637469 0 415500 -16.638036 -16.638036 0.15214117 -1.2591211 0.62324301 1.0923016 -16.638036 0 415600 -16.638048 -16.638048 0.020469071 -0.019834755 0.17647039 -0.095228427 -16.638048 0 415700 -16.638048 -16.638048 0.00018131255 -0.0060915112 -0.011900347 0.018535796 -16.638048 0 415800 -16.638048 -16.638048 -9.139914e-06 -2.0098686e-05 5.1626753e-06 -1.2483731e-05 -16.638048 0 415812 -16.638048 -16.638048 4.6510186e-06 5.0211906e-06 4.1341493e-06 4.7977157e-06 -16.638048 0 Loop time of 0.626701 on 1 procs for 363 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 = -16.6374693688 -16.6380478842 -16.6380478842 Force two-norm initial, final = 0.132053 3.91609e-08 Force max component initial, final = 0.124314 6.71369e-09 Final line search alpha, max atom move = 0.5 3.35685e-09 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51884 | 0.51884 | 0.51884 | 0.0 | 82.79 Neigh | 0.022566 | 0.022566 | 0.022566 | 0.0 | 3.60 Comm | 0.022426 | 0.022426 | 0.022426 | 0.0 | 3.58 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.08 Other | | 0.06222 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 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 : 415812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415812 -16.631971 -16.631971 54.803146 -15.767639 7.8895655 172.28751 -16.631971 0 415900 -16.632359 -16.632359 1.1328738 1.007569 1.6507501 0.74030235 -16.632359 0 416000 -16.63236 -16.63236 -0.14306001 -0.051983738 -0.1395304 -0.23766588 -16.63236 0 416100 -16.63236 -16.63236 -0.2017837 -0.13388417 -0.25507624 -0.21639069 -16.63236 0 416200 -16.63236 -16.63236 0.0072305795 -0.003627998 0.039085948 -0.013766212 -16.63236 0 416300 -16.63236 -16.63236 0.0016898045 0.0026786214 0.0086374741 -0.0062466821 -16.63236 0 416400 -16.63236 -16.63236 0.0018042367 0.0032148928 0.00079487674 0.0014029406 -16.63236 0 416500 -16.63236 -16.63236 0.000186742 0.00024321056 0.00019031255 0.0001267029 -16.63236 0 416600 -16.63236 -16.63236 -1.6505455e-05 2.2232283e-06 -1.6243966e-05 -3.5495628e-05 -16.63236 0 416700 -16.63236 -16.63236 -4.0921132e-06 -1.7641309e-06 -1.2335801e-05 1.8235923e-06 -16.63236 0 416800 -16.63236 -16.63236 -3.6563041e-06 -9.7003969e-07 -7.2777542e-06 -2.7211186e-06 -16.63236 0 416869 -16.63236 -16.63236 -8.9921491e-09 -7.1352527e-07 -2.2663139e-07 9.1318021e-07 -16.63236 0 Loop time of 2.09353 on 1 procs for 1057 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6319708324 -16.6323598463 -16.6323598463 Force two-norm initial, final = 0.107922 2.43023e-09 Force max component initial, final = 0.101727 5.39184e-10 Final line search alpha, max atom move = 0.5 2.69592e-10 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7998 | 1.7998 | 1.7998 | 0.0 | 85.97 Neigh | 0.011847 | 0.011847 | 0.011847 | 0.0 | 0.57 Comm | 0.064342 | 0.064342 | 0.064342 | 0.0 | 3.07 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.01 Modify | 0.0011759 | 0.0011759 | 0.0011759 | 0.0 | 0.06 Other | | 0.2161 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 416869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416869 -16.627749 -16.627749 42.17974 -12.249013 6.1393705 132.64886 -16.627749 0 416900 -16.627966 -16.627966 13.054546 7.2577197 16.215922 15.689996 -16.627966 0 417000 -16.627982 -16.627982 0.20018421 -0.19530445 0.36570953 0.43014754 -16.627982 0 417077 -16.627982 -16.627982 -0.0009687888 -0.00099389199 -0.0021247119 0.00021223752 -16.627982 0 Loop time of 0.667552 on 1 procs for 208 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 = -16.6277493865 -16.6279824504 -16.6279824504 Force two-norm initial, final = 0.0830594 2.31499e-06 Force max component initial, final = 0.0783467 1.2552e-06 Final line search alpha, max atom move = 1 1.2552e-06 Iterations, force evaluations = 208 416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54766 | 0.54766 | 0.54766 | 0.0 | 82.04 Neigh | 0.023999 | 0.023999 | 0.023999 | 0.0 | 3.60 Comm | 0.013482 | 0.013482 | 0.013482 | 0.0 | 2.02 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.04 Other | | 0.08209 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417077 -16.624771 -16.624771 28.539482 -11.31845 3.8410994 93.095798 -16.624771 0 417100 -16.624878 -16.624878 6.0400846 16.630367 -0.96990498 2.4597916 -16.624878 0 417200 -16.624888 -16.624888 0.16862629 -0.14265786 0.30601809 0.34251864 -16.624888 0 417300 -16.624888 -16.624888 0.040996311 0.065717161 0.14281179 -0.085540018 -16.624888 0 417400 -16.624888 -16.624888 0.0024057996 0.0033002822 0.0098422866 -0.00592517 -16.624888 0 417432 -16.624888 -16.624888 -9.0132364e-06 0.00074855293 -0.00058010477 -0.00019548788 -16.624888 0 Loop time of 0.747017 on 1 procs for 355 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6247709781 -16.6248878024 -16.6248878024 Force two-norm initial, final = 0.0584373 2.64865e-06 Force max component initial, final = 0.0549989 6.61066e-07 Final line search alpha, max atom move = 0.5 3.30533e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62567 | 0.62567 | 0.62567 | 0.0 | 83.76 Neigh | 0.020852 | 0.020852 | 0.020852 | 0.0 | 2.79 Comm | 0.021483 | 0.021483 | 0.021483 | 0.0 | 2.88 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.06 Other | | 0.07843 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417432 -16.623001 -16.623001 18.551195 -4.0794682 3.0129074 56.720147 -16.623001 0 417500 -16.623043 -16.623043 -0.83917343 -0.060585208 -1.980904 -0.47603103 -16.623043 0 417600 -16.623043 -16.623043 -0.27864084 -0.6109184 0.11722791 -0.34223203 -16.623043 0 417700 -16.623044 -16.623044 0.036643632 0.15387276 -0.14047452 0.096532658 -16.623044 0 417800 -16.623044 -16.623044 0.0040869726 0.11762242 0.06744574 -0.17280724 -16.623044 0 417849 -16.623044 -16.623044 -0.00093478768 -0.0037297238 -0.013277642 0.014203003 -16.623044 0 Loop time of 1.28748 on 1 procs for 417 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 = -16.6230008751 -16.6230435653 -16.6230435653 Force two-norm initial, final = 0.0353827 1.18976e-05 Force max component initial, final = 0.0335148 8.39229e-06 Final line search alpha, max atom move = 1 8.39229e-06 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1304 | 1.1304 | 1.1304 | 0.0 | 87.80 Neigh | 0.019005 | 0.019005 | 0.019005 | 0.0 | 1.48 Comm | 0.039794 | 0.039794 | 0.039794 | 0.0 | 3.09 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.04 Other | | 0.09763 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 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 : 417849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417849 -16.622429 -16.622429 5.2684255 -2.1271891 0.63685118 17.295614 -16.622429 0 417900 -16.622433 -16.622433 0.011747871 -0.0069652817 0.10745219 -0.065243296 -16.622433 0 418000 -16.622433 -16.622433 -0.040779465 -0.049580601 -0.042185523 -0.030572272 -16.622433 0 418100 -16.622433 -16.622433 -0.00047978936 -0.00052349169 -0.00073123055 -0.00018464584 -16.622433 0 418200 -16.622433 -16.622433 -4.3742381e-05 3.5791105e-05 3.0180719e-05 -0.00019719897 -16.622433 0 418270 -16.622433 -16.622433 -3.2524106e-05 6.2187988e-05 -0.00015244121 -7.319098e-06 -16.622433 0 Loop time of 0.883578 on 1 procs for 421 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 = -16.6224289952 -16.6224334645 -16.6224334645 Force two-norm initial, final = 0.0109076 1.35342e-07 Force max component initial, final = 0.0102208 9.00871e-08 Final line search alpha, max atom move = 1 9.00871e-08 Iterations, force evaluations = 421 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75535 | 0.75535 | 0.75535 | 0.0 | 85.49 Neigh | 0.0019279 | 0.0019279 | 0.0019279 | 0.0 | 0.22 Comm | 0.024334 | 0.024334 | 0.024334 | 0.0 | 2.75 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.06 Other | | 0.1014 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 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 : 418270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418270 -16.623045 -16.623045 -5.3771581 2.2333417 -0.81461751 -17.550199 -16.623045 0 418300 -16.623049 -16.623049 0.4177878 1.024476 -2.0277239 2.2566113 -16.623049 0 418400 -16.623049 -16.623049 -0.020457559 -0.052004477 -0.032707952 0.023339751 -16.623049 0 418500 -16.623049 -16.623049 -0.00030373219 -0.00068608959 0.0007774829 -0.0010025899 -16.623049 0 418600 -16.623049 -16.623049 -9.1122231e-07 -1.230496e-06 -1.4175889e-06 -8.5581973e-08 -16.623049 0 418700 -16.623049 -16.623049 9.3084352e-07 2.5096503e-07 1.6814155e-06 8.6015002e-07 -16.623049 0 418708 -16.623049 -16.623049 -2.9860989e-07 -7.4859832e-07 9.0913268e-08 -2.3814462e-07 -16.623049 0 Loop time of 1.3832 on 1 procs for 438 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 = -16.6230448029 -16.6230492063 -16.6230492063 Force two-norm initial, final = 0.0110282 4.73602e-10 Force max component initial, final = 0.0103715 4.42378e-10 Final line search alpha, max atom move = 1 4.42378e-10 Iterations, force evaluations = 438 875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2267 | 1.2267 | 1.2267 | 0.0 | 88.69 Neigh | 0.0029263 | 0.0029263 | 0.0029263 | 0.0 | 0.21 Comm | 0.038512 | 0.038512 | 0.038512 | 0.0 | 2.78 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.04 Other | | 0.1144 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418708 -16.624855 -16.624855 -16.212093 5.8823555 -1.8922598 -52.626374 -16.624855 0 418800 -16.624895 -16.624895 1.3610421 4.0240232 0.52397766 -0.46487463 -16.624895 0 418900 -16.624895 -16.624895 -0.011903837 -0.20491918 0.43832676 -0.26911909 -16.624895 0 419000 -16.624895 -16.624895 -0.0097228536 -0.1339549 0.0087524517 0.096033887 -16.624895 0 419100 -16.624895 -16.624895 -0.013932073 -0.015686068 0.0067834707 -0.03289362 -16.624895 0 419200 -16.624895 -16.624895 -0.010714708 -0.010075695 -0.021965617 -0.00010281152 -16.624895 0 419300 -16.624895 -16.624895 0.0014274413 -0.00094863832 -0.0032746415 0.0085056038 -16.624895 0 419400 -16.624895 -16.624895 0.0066693163 0.0061320133 0.0090960085 0.0047799272 -16.624895 0 419459 -16.624895 -16.624895 4.5693907e-07 3.5453655e-05 4.3680924e-05 -7.7763762e-05 -16.624895 0 Loop time of 2.34874 on 1 procs for 751 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 = -16.6248553026 -16.6248953342 -16.6248953342 Force two-norm initial, final = 0.0329834 2.15732e-07 Force max component initial, final = 0.0310993 4.59541e-08 Final line search alpha, max atom move = 0.5 2.29771e-08 Iterations, force evaluations = 751 1501 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9822 | 1.9822 | 1.9822 | 0.0 | 84.39 Neigh | 0.0074382 | 0.0074382 | 0.0074382 | 0.0 | 0.32 Comm | 0.10406 | 0.10406 | 0.10406 | 0.0 | 4.43 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.04 Other | | 0.254 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62898 ave 62898 max 62898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62898 Ave neighs/atom = 542.224 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419459 -16.627877 -16.627877 -27.057817 9.5479276 -3.6528864 -87.068492 -16.627877 0 419500 -16.627978 -16.627978 -4.4961782 1.0160351 -5.72559 -8.7789796 -16.627978 0 419600 -16.627987 -16.627987 1.644993 0.9450936 3.6353104 0.35457489 -16.627987 0 419700 -16.627988 -16.627988 -0.61516846 -0.81944414 -0.15017206 -0.87588917 -16.627988 0 419800 -16.627988 -16.627988 0.10240857 -0.19745592 0.20835216 0.29632947 -16.627988 0 419900 -16.627988 -16.627988 -0.034173011 -0.0059237094 -0.11432272 0.017727394 -16.627988 0 420000 -16.627988 -16.627988 3.4759261e-05 8.2727332e-05 -3.9731674e-05 6.1282126e-05 -16.627988 0 420100 -16.627988 -16.627988 1.0708029e-05 -1.6444934e-05 8.8848414e-06 3.9684179e-05 -16.627988 0 420200 -16.627988 -16.627988 -3.2092882e-07 -7.2768422e-07 8.2841957e-08 -3.1794419e-07 -16.627988 0 420264 -16.627988 -16.627988 -7.2213459e-10 6.0662928e-09 -2.6859208e-09 -5.5467758e-09 -16.627988 0 Loop time of 2.48684 on 1 procs for 805 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 = -16.6278765178 -16.6279877769 -16.6279877769 Force two-norm initial, final = 0.0545582 8.2962e-12 Force max component initial, final = 0.0514473 3.58379e-12 Final line search alpha, max atom move = 1 3.58379e-12 Iterations, force evaluations = 805 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1065 | 2.1065 | 2.1065 | 0.0 | 84.70 Neigh | 0.037384 | 0.037384 | 0.037384 | 0.0 | 1.50 Comm | 0.076433 | 0.076433 | 0.076433 | 0.0 | 3.07 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.01 Modify | 0.00093627 | 0.00093627 | 0.00093627 | 0.0 | 0.04 Other | | 0.2654 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62723 ave 62723 max 62723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62723 Ave neighs/atom = 540.716 Neighbor list builds = 22 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 : 420264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420264 -16.632139 -16.632139 -38.416875 10.753509 -5.504696 -120.49944 -16.632139 0 420300 -16.632339 -16.632339 -0.38855699 -5.0767447 2.904025 1.0070488 -16.632339 0 420400 -16.632356 -16.632356 0.58733389 -0.045217057 1.23468 0.57253869 -16.632356 0 420500 -16.632357 -16.632357 0.003386493 0.024970483 0.045627042 -0.060438047 -16.632357 0 420600 -16.632357 -16.632357 0.0068475361 0.0032744226 0.029254942 -0.011986757 -16.632357 0 420700 -16.632357 -16.632357 0.0013345328 0.0014115123 0.00038700803 0.0022050782 -16.632357 0 420800 -16.632357 -16.632357 1.9381468e-07 8.6877493e-08 1.2778385e-06 -7.8327194e-07 -16.632357 0 420846 -16.632357 -16.632357 1.0089821e-06 -1.4155248e-06 1.5923804e-06 2.8500906e-06 -16.632357 0 Loop time of 1.21577 on 1 procs for 582 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 = -16.6321390177 -16.6323566063 -16.6323566063 Force two-norm initial, final = 0.0754025 2.18457e-09 Force max component initial, final = 0.0711887 1.68378e-09 Final line search alpha, max atom move = 1 1.68378e-09 Iterations, force evaluations = 582 1163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0192 | 1.0192 | 1.0192 | 0.0 | 83.83 Neigh | 0.026582 | 0.026582 | 0.026582 | 0.0 | 2.19 Comm | 0.051478 | 0.051478 | 0.051478 | 0.0 | 4.23 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.06 Other | | 0.1177 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 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 : 420846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420846 -16.637677 -16.637677 -48.657297 13.502403 -6.8689353 -152.60536 -16.637677 0 420900 -16.638022 -16.638022 5.4986436 2.0230204 5.344608 9.1283025 -16.638022 0 421000 -16.638034 -16.638034 -0.28105303 -0.70424976 -0.13811481 -0.00079451856 -16.638034 0 421100 -16.638034 -16.638034 -0.0050929393 -0.0064011405 -0.0037752594 -0.005102418 -16.638034 0 421200 -16.638034 -16.638034 8.1766885e-07 2.1124296e-05 -5.2175801e-06 -1.3453709e-05 -16.638034 0 Loop time of 0.799315 on 1 procs for 354 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6376771486 -16.6380337374 -16.6380337374 Force two-norm initial, final = 0.0955207 1.91709e-08 Force max component initial, final = 0.0901342 1.24724e-08 Final line search alpha, max atom move = 0.5 6.23622e-09 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66147 | 0.66147 | 0.66147 | 0.0 | 82.75 Neigh | 0.015035 | 0.015035 | 0.015035 | 0.0 | 1.88 Comm | 0.035313 | 0.035313 | 0.035313 | 0.0 | 4.42 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.05 Other | | 0.08703 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62843 ave 62843 max 62843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62843 Ave neighs/atom = 541.75 Neighbor list builds = 13 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 : 421200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421200 -16.644513 -16.644513 -59.693646 14.543648 -9.5454338 -184.07915 -16.644513 0 421300 -16.64504 -16.64504 0.32287571 -1.9333164 -2.8653536 5.7672971 -16.64504 0 421400 -16.64504 -16.64504 -0.25996006 -0.18213511 -0.13556458 -0.46218048 -16.64504 0 421500 -16.645041 -16.645041 0.215176 0.47988969 0.18510756 -0.019469251 -16.645041 0 421600 -16.645041 -16.645041 -0.026337726 -0.030454322 -0.02910504 -0.019453815 -16.645041 0 421645 -16.645041 -16.645041 -0.00095876428 -0.0048600858 -0.0051028763 0.0070866693 -16.645041 0 Loop time of 0.694973 on 1 procs for 445 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6445134347 -16.6450405075 -16.6450405075 Force two-norm initial, final = 0.115173 6.20987e-06 Force max component initial, final = 0.10869 4.18436e-06 Final line search alpha, max atom move = 1 4.18436e-06 Iterations, force evaluations = 445 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57371 | 0.57371 | 0.57371 | 0.0 | 82.55 Neigh | 0.0202 | 0.0202 | 0.0202 | 0.0 | 2.91 Comm | 0.026392 | 0.026392 | 0.026392 | 0.0 | 3.80 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.07 Other | | 0.07406 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62859 ave 62859 max 62859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62859 Ave neighs/atom = 541.888 Neighbor list builds = 17 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 : 421645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421645 -16.652645 -16.652645 -68.715436 14.928381 -10.091237 -210.98345 -16.652645 0 421700 -16.653325 -16.653325 1.8752795 -7.3677253 5.4682344 7.5253295 -16.653325 0 421800 -16.653359 -16.653359 -0.6730929 0.19305347 -3.2836392 1.071307 -16.653359 0 421900 -16.65336 -16.65336 0.019985938 0.058086291 -0.14831194 0.15018346 -16.65336 0 422000 -16.65336 -16.65336 -0.26107446 -0.22895548 -0.26229636 -0.29197154 -16.65336 0 422100 -16.65336 -16.65336 -2.7965466e-05 -0.00047148432 0.00014455317 0.00024303475 -16.65336 0 422200 -16.65336 -16.65336 3.0934059e-06 1.3024479e-06 3.2240922e-06 4.7536775e-06 -16.65336 0 422300 -16.65336 -16.65336 -1.536888e-08 -6.2376521e-08 1.0107246e-07 -8.4802578e-08 -16.65336 0 422315 -16.65336 -16.65336 1.1496995e-10 -2.1151063e-09 1.0057674e-09 1.4542487e-09 -16.65336 0 Loop time of 1.20761 on 1 procs for 670 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6526445153 -16.6533597452 -16.6533597452 Force two-norm initial, final = 0.132041 7.05362e-12 Force max component initial, final = 0.124528 1.69169e-12 Final line search alpha, max atom move = 0.5 8.45846e-13 Iterations, force evaluations = 670 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93589 | 0.93589 | 0.93589 | 0.0 | 77.50 Neigh | 0.013739 | 0.013739 | 0.013739 | 0.0 | 1.14 Comm | 0.05404 | 0.05404 | 0.05404 | 0.0 | 4.48 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.01 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.07 Other | | 0.203 | | | 16.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62915 ave 62915 max 62915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62915 Ave neighs/atom = 542.371 Neighbor list builds = 13 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422315 -16.661971 -16.661971 -76.629881 14.688362 -9.7813462 -234.79666 -16.661971 0 422400 -16.662864 -16.662864 1.0456449 -2.9450026 6.3227625 -0.24082541 -16.662864 0 422500 -16.662865 -16.662865 0.23776347 -0.14819895 0.094299126 0.76719024 -16.662865 0 422600 -16.662865 -16.662865 0.057789787 0.14784243 -0.16933538 0.19486231 -16.662865 0 422700 -16.662865 -16.662865 0.0016234103 0.0059712765 8.4103241e-05 -0.0011851489 -16.662865 0 422800 -16.662865 -16.662865 -0.00019126325 -0.00089028431 0.00080356291 -0.00048706834 -16.662865 0 422900 -16.662865 -16.662865 -0.00025052628 -5.9085302e-05 -0.00039855745 -0.00029393609 -16.662865 0 423000 -16.662865 -16.662865 -0.00031386558 -0.0004197838 -0.00035151287 -0.00017030008 -16.662865 0 423100 -16.662865 -16.662865 -4.1073424e-06 8.750498e-07 -5.8381978e-08 -1.3138695e-05 -16.662865 0 423200 -16.662865 -16.662865 -3.0911897e-08 -1.4690847e-08 -3.7450497e-08 -4.0594348e-08 -16.662865 0 423278 -16.662865 -16.662865 -4.4603626e-10 -6.1591456e-10 -9.7631623e-10 2.5412203e-10 -16.662865 0 Loop time of 2.92936 on 1 procs for 963 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 = -16.6619705075 -16.6628654971 -16.6628654971 Force two-norm initial, final = 0.146875 1.35423e-12 Force max component initial, final = 0.138523 5.75757e-13 Final line search alpha, max atom move = 1 5.75757e-13 Iterations, force evaluations = 963 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.416 | 2.416 | 2.416 | 0.0 | 82.48 Neigh | 0.035481 | 0.035481 | 0.035481 | 0.0 | 1.21 Comm | 0.097357 | 0.097357 | 0.097357 | 0.0 | 3.32 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.013391 | 0.013391 | 0.013391 | 0.0 | 0.46 Other | | 0.3669 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423278 -16.67223 -16.67223 -81.357869 12.518804 -9.6739975 -246.91841 -16.67223 0 423300 -16.673147 -16.673147 34.744709 5.1062825 28.605382 70.522462 -16.673147 0 423400 -16.673251 -16.673251 -7.6971738 -8.0077586 -11.956613 -3.1271495 -16.673251 0 423500 -16.673253 -16.673253 -0.12551657 -0.17654395 -0.16244216 -0.037563612 -16.673253 0 423600 -16.673253 -16.673253 -0.015374795 0.037421101 -0.031452 -0.052093487 -16.673253 0 423633 -16.673253 -16.673253 -2.2901075e-06 0.00024573835 -0.00018876452 -6.3844154e-05 -16.673253 0 Loop time of 1.13064 on 1 procs for 355 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 = -16.6722297324 -16.6732529972 -16.6732529972 Force two-norm initial, final = 0.154635 6.05589e-07 Force max component initial, final = 0.145605 1.44823e-07 Final line search alpha, max atom move = 0.5 7.24113e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92564 | 0.92564 | 0.92564 | 0.0 | 81.87 Neigh | 0.060379 | 0.060379 | 0.060379 | 0.0 | 5.34 Comm | 0.037797 | 0.037797 | 0.037797 | 0.0 | 3.34 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.03 Other | | 0.1063 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 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 : 423633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423633 -16.682861 -16.682861 -83.888677 6.5584144 -8.9651511 -249.2593 -16.682861 0 423700 -16.6839 -16.6839 -2.4394582 -2.5889548 -3.3588565 -1.3705633 -16.6839 0 423800 -16.683911 -16.683911 0.22886929 0.84080074 -0.32652522 0.17233235 -16.683911 0 423900 -16.683911 -16.683911 0.023839756 0.014545513 0.042075066 0.014898687 -16.683911 0 423988 -16.683911 -16.683911 -6.7308722e-08 7.6349308e-07 2.1291947e-06 -3.094614e-06 -16.683911 0 Loop time of 1.10543 on 1 procs for 355 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 = -16.6828608385 -16.6839114431 -16.6839114431 Force two-norm initial, final = 0.155996 1.63146e-07 Force max component initial, final = 0.146914 4.23042e-08 Final line search alpha, max atom move = 0.5 2.11521e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91832 | 0.91832 | 0.91832 | 0.0 | 83.07 Neigh | 0.018519 | 0.018519 | 0.018519 | 0.0 | 1.68 Comm | 0.06554 | 0.06554 | 0.06554 | 0.0 | 5.93 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.04 Other | | 0.1025 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 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 : 423988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423988 -16.692944 -16.692944 -76.20742 1.2832348 -3.4503782 -226.45512 -16.692944 0 424000 -16.693664 -16.693664 -19.389444 -7.0796915 -31.217785 -19.870854 -16.693664 0 424100 -16.693829 -16.693829 -3.4778893 -5.1923553 -3.1039951 -2.1373174 -16.693829 0 424200 -16.693831 -16.693831 -0.20554293 1.3063227 -0.077593908 -1.8453576 -16.693831 0 424300 -16.693831 -16.693831 0.20842301 0.06417924 0.11926938 0.44182041 -16.693831 0 424400 -16.693831 -16.693831 -0.00071950062 -0.061198894 0.045992389 0.013048003 -16.693831 0 424500 -16.693831 -16.693831 6.8471629e-06 5.2380158e-05 9.5470862e-05 -0.00012730953 -16.693831 0 424600 -16.693831 -16.693831 4.1465202e-08 -2.2501195e-07 7.4164215e-08 2.7524334e-07 -16.693831 0 424614 -16.693831 -16.693831 1.3559418e-08 -1.2084923e-08 5.5873965e-08 -3.1107901e-09 -16.693831 0 Loop time of 2.00198 on 1 procs for 626 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 = -16.6929436267 -16.6938313155 -16.6938313155 Force two-norm initial, final = 0.141904 1.13105e-10 Force max component initial, final = 0.133408 3.29033e-11 Final line search alpha, max atom move = 0.5 1.64517e-11 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.641 | 1.641 | 1.641 | 0.0 | 81.97 Neigh | 0.076115 | 0.076115 | 0.076115 | 0.0 | 3.80 Comm | 0.067313 | 0.067313 | 0.067313 | 0.0 | 3.36 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.04 Other | | 0.2167 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424614 -16.701084 -16.701084 -60.201746 -6.6636945 3.0520807 -176.99362 -16.701084 0 424700 -16.701621 -16.701621 0.31254088 0.8781477 0.57706894 -0.51759401 -16.701621 0 424800 -16.701623 -16.701623 0.0066797138 0.022103741 -0.038755441 0.036690841 -16.701623 0 424900 -16.701623 -16.701623 0.0016960206 -0.0032349328 -9.218427e-05 0.0084151789 -16.701623 0 425000 -16.701623 -16.701623 -1.7908149e-05 -0.00012966779 4.560398e-05 3.0339368e-05 -16.701623 0 425100 -16.701623 -16.701623 9.121282e-05 0.0001303528 5.1671149e-05 9.1614515e-05 -16.701623 0 425200 -16.701623 -16.701623 -1.5559068e-07 -5.0368084e-06 4.7035293e-06 -1.3349299e-07 -16.701623 0 425300 -16.701623 -16.701623 -6.5797171e-07 -7.8609947e-08 -1.3373977e-06 -5.5790751e-07 -16.701623 0 425400 -16.701623 -16.701623 1.4766896e-09 6.1820598e-10 4.3011008e-09 -4.8923796e-10 -16.701623 0 425450 -16.701623 -16.701623 3.3587643e-10 3.9925142e-12 5.379126e-10 4.6572416e-10 -16.701623 0 Loop time of 2.41538 on 1 procs for 836 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 = -16.7010835963 -16.7016227797 -16.7016227797 Force two-norm initial, final = 0.111133 7.19764e-13 Force max component initial, final = 0.104224 3.16657e-13 Final line search alpha, max atom move = 1 3.16657e-13 Iterations, force evaluations = 836 1671 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9848 | 1.9848 | 1.9848 | 0.0 | 82.17 Neigh | 0.054637 | 0.054637 | 0.054637 | 0.0 | 2.26 Comm | 0.11111 | 0.11111 | 0.11111 | 0.0 | 4.60 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.0010364 | 0.0010364 | 0.0010364 | 0.0 | 0.04 Other | | 0.2636 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 Neighbor list builds = 21 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 : 425450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425450 -16.705681 -16.705681 -34.505545 -16.447454 10.671888 -97.741069 -16.705681 0 425500 -16.705834 -16.705834 -4.2295435 0.10485019 -3.3956955 -9.3977851 -16.705834 0 425600 -16.705839 -16.705839 0.25435492 0.61185363 -1.0180872 1.1692984 -16.705839 0 425700 -16.705839 -16.705839 0.10728146 -0.23034717 0.18168373 0.37050782 -16.705839 0 425800 -16.705839 -16.705839 0.31177283 0.40651583 0.36715132 0.16165135 -16.705839 0 425900 -16.70584 -16.70584 0.00092512937 0.00058344917 0.001096481 0.001095458 -16.70584 0 425917 -16.70584 -16.70584 6.0368583e-05 7.0720198e-06 6.1385162e-05 0.00011264857 -16.70584 0 Loop time of 1.12496 on 1 procs for 467 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7056806349 -16.7058395122 -16.7058395122 Force two-norm initial, final = 0.0624084 1.68477e-07 Force max component initial, final = 0.0575374 6.63157e-08 Final line search alpha, max atom move = 0.5 3.31579e-08 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96866 | 0.96866 | 0.96866 | 0.0 | 86.11 Neigh | 0.0080328 | 0.0080328 | 0.0080328 | 0.0 | 0.71 Comm | 0.046088 | 0.046088 | 0.046088 | 0.0 | 4.10 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.05 Other | | 0.1014 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 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 : 425917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425917 -16.705713 -16.705713 -0.052163352 -24.61347 20.776391 3.6805886 -16.705713 0 426000 -16.705715 -16.705715 -0.01757321 -0.10356695 -0.006355869 0.057203189 -16.705715 0 426100 -16.705715 -16.705715 -0.015943282 -0.00468028 -0.031711895 -0.011437671 -16.705715 0 426114 -16.705715 -16.705715 0.00025404201 -0.0015784436 0.0015430129 0.00079755674 -16.705715 0 Loop time of 0.649957 on 1 procs for 197 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 = -16.7057134042 -16.7057147077 -16.7057147077 Force two-norm initial, final = 0.0191008 1.91023e-06 Force max component initial, final = 0.0144868 9.29102e-07 Final line search alpha, max atom move = 1 9.29102e-07 Iterations, force evaluations = 197 394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56677 | 0.56677 | 0.56677 | 0.0 | 87.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022905 | 0.022905 | 0.022905 | 0.0 | 3.52 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.04 Other | | 0.05996 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63202 ave 63202 max 63202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63202 Ave neighs/atom = 544.845 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 : 426114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426114 -16.701464 -16.701464 33.67113 -32.232827 30.624117 102.6221 -16.701464 0 426200 -16.701628 -16.701628 0.37547276 -0.13888984 0.33475837 0.93054973 -16.701628 0 426300 -16.701628 -16.701628 0.013408032 -0.090867379 0.19122585 -0.060134373 -16.701628 0 426400 -16.701628 -16.701628 0.077191234 0.031623362 0.12786686 0.072083477 -16.701628 0 426500 -16.701628 -16.701628 -0.017718078 0.0076786551 -0.042474496 -0.018358392 -16.701628 0 426600 -16.701628 -16.701628 -0.00064120705 -0.0009483657 -0.00032806435 -0.00064719112 -16.701628 0 426700 -16.701628 -16.701628 -0.00010469847 -0.0002476698 3.0903626e-05 -9.7329234e-05 -16.701628 0 426800 -16.701628 -16.701628 -1.3167407e-05 8.7263905e-06 -3.3729482e-05 -1.4499129e-05 -16.701628 0 426848 -16.701628 -16.701628 1.4035961e-09 6.1189663e-08 -5.4917125e-08 -2.0617502e-09 -16.701628 0 Loop time of 1.82461 on 1 procs for 734 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7014636214 -16.7016278572 -16.7016278572 Force two-norm initial, final = 0.0695939 1.89051e-09 Force max component initial, final = 0.0604003 3.86854e-10 Final line search alpha, max atom move = 0.5 1.93427e-10 Iterations, force evaluations = 734 1467 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5028 | 1.5028 | 1.5028 | 0.0 | 82.36 Neigh | 0.02296 | 0.02296 | 0.02296 | 0.0 | 1.26 Comm | 0.086467 | 0.086467 | 0.086467 | 0.0 | 4.74 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.01 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.04 Other | | 0.2114 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426848 -16.694358 -16.694358 60.536834 -33.405956 36.214092 178.80237 -16.694358 0 426900 -16.694806 -16.694806 -6.5706784 -4.6221074 -12.320418 -2.7695098 -16.694806 0 427000 -16.694821 -16.694821 -0.10187338 -0.58033432 0.093296975 0.18141721 -16.694821 0 427100 -16.694821 -16.694821 0.00094378783 -0.01468975 -0.019338521 0.036859634 -16.694821 0 427190 -16.694821 -16.694821 -0.0017258382 -0.00090035766 -0.0021385049 -0.0021386521 -16.694821 0 Loop time of 1.12191 on 1 procs for 342 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 = -16.6943580504 -16.6948209543 -16.6948209543 Force two-norm initial, final = 0.115792 1.93237e-06 Force max component initial, final = 0.105254 1.2591e-06 Final line search alpha, max atom move = 1 1.2591e-06 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99063 | 0.99063 | 0.99063 | 0.0 | 88.30 Neigh | 0.0099535 | 0.0099535 | 0.0099535 | 0.0 | 0.89 Comm | 0.035604 | 0.035604 | 0.035604 | 0.0 | 3.17 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.04 Other | | 0.08517 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 427190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427190 -16.68609 -16.68609 72.840374 -34.693694 36.998835 216.21598 -16.68609 0 427200 -16.686619 -16.686619 20.778803 50.004877 10.170502 2.1610294 -16.686619 0 427300 -16.686745 -16.686745 1.2334293 -2.3716893 1.1413142 4.9306629 -16.686745 0 427400 -16.686746 -16.686746 -1.0331504 -0.71467259 -2.0067122 -0.37806633 -16.686746 0 427500 -16.686747 -16.686747 -0.16523225 -0.065237305 -0.036336347 -0.39412309 -16.686747 0 427600 -16.686747 -16.686747 -0.0062142955 -0.0085941569 -0.027219293 0.017170563 -16.686747 0 427700 -16.686747 -16.686747 -0.00023158964 0.00011825059 -0.00043240766 -0.00038061185 -16.686747 0 427800 -16.686747 -16.686747 1.4891993e-08 1.1382289e-08 1.6087932e-07 -1.2758563e-07 -16.686747 0 427815 -16.686747 -16.686747 3.2123645e-07 1.3407168e-07 7.1973856e-07 1.098991e-07 -16.686747 0 Loop time of 1.48546 on 1 procs for 625 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6860900729 -16.6867465695 -16.6867465695 Force two-norm initial, final = 0.138813 5.38313e-10 Force max component initial, final = 0.127315 4.23914e-10 Final line search alpha, max atom move = 1 4.23914e-10 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1503 | 1.1503 | 1.1503 | 0.0 | 77.44 Neigh | 0.046985 | 0.046985 | 0.046985 | 0.0 | 3.16 Comm | 0.059573 | 0.059573 | 0.059573 | 0.0 | 4.01 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.05 Other | | 0.2277 | | | 15.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 Neighbor list builds = 18 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427815 -16.67784 -16.67784 75.618629 -32.164082 34.729043 224.29093 -16.67784 0 427900 -16.678529 -16.678529 0.65945048 -0.12802527 1.173164 0.93321272 -16.678529 0 428000 -16.678532 -16.678532 -0.15511536 -0.23844997 -0.058963055 -0.16793305 -16.678532 0 428100 -16.678532 -16.678532 0.00030035097 -0.00082957408 -0.00089689401 0.002627521 -16.678532 0 428153 -16.678532 -16.678532 -0.0029927428 -0.0054235753 -0.0016269103 -0.0019277429 -16.678532 0 Loop time of 0.611572 on 1 procs for 338 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 = -16.6778401965 -16.6785317263 -16.6785317263 Force two-norm initial, final = 0.143226 3.53765e-06 Force max component initial, final = 0.132115 3.19625e-06 Final line search alpha, max atom move = 1 3.19625e-06 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50239 | 0.50239 | 0.50239 | 0.0 | 82.15 Neigh | 0.016593 | 0.016593 | 0.016593 | 0.0 | 2.71 Comm | 0.020831 | 0.020831 | 0.020831 | 0.0 | 3.41 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.06 Other | | 0.07131 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63106 ave 63106 max 63106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63106 Ave neighs/atom = 544.017 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 : 428153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428153 -16.670326 -16.670326 70.751921 -29.329037 30.209782 211.37502 -16.670326 0 428200 -16.67091 -16.67091 -2.6382821 -3.2835053 -0.55023081 -4.0811101 -16.67091 0 428300 -16.670929 -16.670929 0.090297336 0.097119803 -0.086328809 0.26010102 -16.670929 0 428400 -16.670929 -16.670929 0.00046427823 -0.0006520053 0.0033334974 -0.0012886574 -16.670929 0 428450 -16.670929 -16.670929 0.00056365698 0.00026539439 0.00040890041 0.0010166761 -16.670929 0 Loop time of 0.481789 on 1 procs for 297 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6703259601 -16.6709290454 -16.6709290454 Force two-norm initial, final = 0.134528 9.84763e-07 Force max component initial, final = 0.124554 5.99056e-07 Final line search alpha, max atom move = 1 5.99056e-07 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39342 | 0.39342 | 0.39342 | 0.0 | 81.66 Neigh | 0.018202 | 0.018202 | 0.018202 | 0.0 | 3.78 Comm | 0.018462 | 0.018462 | 0.018462 | 0.0 | 3.83 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.07 Other | | 0.05129 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63018 ave 63018 max 63018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63018 Ave neighs/atom = 543.259 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 : 428450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428450 -16.66388 -16.66388 61.240852 -25.103013 25.309633 183.51594 -16.66388 0 428500 -16.664325 -16.664325 -0.51634595 -0.90407245 -0.34155336 -0.30341205 -16.664325 0 428600 -16.664338 -16.664338 0.30546916 -0.10039465 0.49852569 0.51827645 -16.664338 0 428700 -16.664338 -16.664338 -0.076464465 -0.23722212 -0.2069074 0.21473612 -16.664338 0 428800 -16.664338 -16.664338 -0.039480858 0.070711965 -0.13644662 -0.052707917 -16.664338 0 428900 -16.664338 -16.664338 -2.5598005e-05 0.00014079475 -0.00016900855 -4.8580215e-05 -16.664338 0 428963 -16.664338 -16.664338 3.2418023e-05 4.1649025e-05 1.9911952e-05 3.5693093e-05 -16.664338 0 Loop time of 1.3601 on 1 procs for 513 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 = -16.6638802818 -16.6643383557 -16.6643383557 Force two-norm initial, final = 0.116674 4.87052e-08 Force max component initial, final = 0.108176 2.45599e-08 Final line search alpha, max atom move = 1 2.45599e-08 Iterations, force evaluations = 513 1025 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1011 | 1.1011 | 1.1011 | 0.0 | 80.96 Neigh | 0.016608 | 0.016608 | 0.016608 | 0.0 | 1.22 Comm | 0.073153 | 0.073153 | 0.073153 | 0.0 | 5.38 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.0030982 | 0.0030982 | 0.0030982 | 0.0 | 0.23 Other | | 0.166 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 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 : 428963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428963 -16.658669 -16.658669 50.00312 -19.903173 20.022801 149.88973 -16.658669 0 429000 -16.658964 -16.658964 -10.025185 -2.3164787 -20.58766 -7.1714152 -16.658964 0 429100 -16.658976 -16.658976 -0.63921442 -0.093497103 -0.15537952 -1.6687666 -16.658976 0 429200 -16.658976 -16.658976 -0.18404219 -0.43378979 -0.28862725 0.17029045 -16.658976 0 429300 -16.658976 -16.658976 -0.027052748 -0.024267674 -0.00069611493 -0.056194456 -16.658976 0 429400 -16.658976 -16.658976 0.002392716 -0.0018739764 0.0022286147 0.0068235096 -16.658976 0 429500 -16.658976 -16.658976 2.7496195e-05 4.1999459e-05 -0.00023642564 0.00027691476 -16.658976 0 429600 -16.658976 -16.658976 -1.0203816e-05 -1.7452488e-05 -8.2007343e-06 -4.9582246e-06 -16.658976 0 429669 -16.658976 -16.658976 7.4860522e-10 1.9624312e-08 -1.5711884e-08 -1.6666119e-09 -16.658976 0 Loop time of 1.38427 on 1 procs for 706 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 = -16.6586690625 -16.6589759991 -16.6589759991 Force two-norm initial, final = 0.0951456 2.73694e-10 Force max component initial, final = 0.0883823 6.18694e-11 Final line search alpha, max atom move = 0.5 3.09347e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1829 | 1.1829 | 1.1829 | 0.0 | 85.45 Neigh | 0.012922 | 0.012922 | 0.012922 | 0.0 | 0.93 Comm | 0.052783 | 0.052783 | 0.052783 | 0.0 | 3.81 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.06 Other | | 0.1347 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63066 ave 63066 max 63066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63066 Ave neighs/atom = 543.672 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 : 429669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429669 -16.654746 -16.654746 37.426806 -15.406563 14.658893 113.02809 -16.654746 0 429700 -16.65491 -16.65491 -8.7914418 -7.2824673 -2.7336451 -16.358213 -16.65491 0 429800 -16.654923 -16.654923 -0.13581108 -0.22915133 -0.13444181 -0.043840085 -16.654923 0 429900 -16.654923 -16.654923 -0.00027781114 -0.011842932 0.064393508 -0.053384009 -16.654923 0 430000 -16.654923 -16.654923 0.0037739564 0.0068682394 0.0057407875 -0.0012871576 -16.654923 0 430100 -16.654923 -16.654923 0.00050781337 0.0014238682 -0.00091217506 0.0010117469 -16.654923 0 430200 -16.654923 -16.654923 3.5151439e-05 -2.9993174e-05 7.3123334e-06 0.00012813516 -16.654923 0 430300 -16.654923 -16.654923 0.0001031814 0.00015136272 3.3762083e-06 0.00015480528 -16.654923 0 430376 -16.654923 -16.654923 1.0699404e-07 -3.885861e-08 2.5223442e-07 1.076063e-07 -16.654923 0 Loop time of 1.11795 on 1 procs for 707 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 = -16.6547462441 -16.6549229891 -16.6549229891 Force two-norm initial, final = 0.0717096 3.08132e-08 Force max component initial, final = 0.0666645 8.4131e-09 Final line search alpha, max atom move = 0.5 4.20655e-09 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95568 | 0.95568 | 0.95568 | 0.0 | 85.48 Neigh | 0.0080633 | 0.0080633 | 0.0080633 | 0.0 | 0.72 Comm | 0.039436 | 0.039436 | 0.039436 | 0.0 | 3.53 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.07 Other | | 0.1138 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 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 : 430376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430376 -16.652144 -16.652144 24.100493 -11.778165 9.3754636 74.704181 -16.652144 0 430400 -16.652216 -16.652216 -0.29140884 1.6128705 -5.2008175 2.7137205 -16.652216 0 430500 -16.652222 -16.652222 -0.036810652 -0.075284572 -0.10504832 0.069900932 -16.652222 0 430600 -16.652222 -16.652222 -0.0030038505 -0.002046254 -0.0046484725 -0.002316825 -16.652222 0 430646 -16.652222 -16.652222 -0.00043283919 0.0011601025 -0.00066361655 -0.0017950035 -16.652222 0 Loop time of 0.616322 on 1 procs for 270 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 = -16.6521435339 -16.6522218311 -16.6522218311 Force two-norm initial, final = 0.0475022 1.71141e-06 Force max component initial, final = 0.04407 1.05891e-06 Final line search alpha, max atom move = 1 1.05891e-06 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49813 | 0.49813 | 0.49813 | 0.0 | 80.82 Neigh | 0.008147 | 0.008147 | 0.008147 | 0.0 | 1.32 Comm | 0.015941 | 0.015941 | 0.015941 | 0.0 | 2.59 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.05 Other | | 0.09374 | | | 15.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430646 -16.65086 -16.65086 12.706619 -4.4350101 4.6668163 37.888052 -16.65086 0 430700 -16.65088 -16.65088 -0.32216474 -0.094005337 0.15408704 -1.0265759 -16.65088 0 430800 -16.65088 -16.65088 0.075362209 0.1163062 0.086257231 0.023523199 -16.65088 0 430900 -16.65088 -16.65088 -0.00097387971 0.0068698083 -0.0036503693 -0.0061410782 -16.65088 0 431000 -16.65088 -16.65088 -3.2695028e-07 -0.00016316362 0.00016370925 -1.5264884e-06 -16.65088 0 431002 -16.65088 -16.65088 -1.1641085e-06 -5.5780092e-07 -2.1397868e-06 -7.9473783e-07 -16.65088 0 Loop time of 0.53155 on 1 procs for 356 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 = -16.650859921 -16.6508800717 -16.6508800717 Force two-norm initial, final = 0.0239114 6.6748e-08 Force max component initial, final = 0.0223542 1.27092e-08 Final line search alpha, max atom move = 0.5 6.35462e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44855 | 0.44855 | 0.44855 | 0.0 | 84.39 Neigh | 0.0058544 | 0.0058544 | 0.0058544 | 0.0 | 1.10 Comm | 0.020159 | 0.020159 | 0.020159 | 0.0 | 3.79 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.07 Other | | 0.05647 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431002 -16.650896 -16.650896 -0.51316768 -0.53013707 -0.19652106 -0.81284491 -16.650896 0 431100 -16.650896 -16.650896 0.0013320776 -0.0045095278 0.0084108702 9.4890401e-05 -16.650896 0 431115 -16.650896 -16.650896 -0.00026872746 -0.00076917342 -9.3549341e-06 -2.7654033e-05 -16.650896 0 Loop time of 0.17462 on 1 procs for 113 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 = -16.6508961938 -16.6508961966 -16.6508961966 Force two-norm initial, final = 0.000585761 5.25401e-07 Force max component initial, final = 0.000479618 4.53849e-07 Final line search alpha, max atom move = 1 4.53849e-07 Iterations, force evaluations = 113 225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14793 | 0.14793 | 0.14793 | 0.0 | 84.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076871 | 0.0076871 | 0.0076871 | 0.0 | 4.40 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.08 Other | | 0.01885 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 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 : 431115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431115 -16.65225 -16.65225 -12.497824 6.2059825 -4.9111608 -38.788293 -16.65225 0 431200 -16.65227 -16.65227 0.56190829 0.45068545 0.61232567 0.62271375 -16.65227 0 431300 -16.652271 -16.652271 0.0026614778 0.012812454 -0.012540806 0.0077127847 -16.652271 0 431400 -16.652271 -16.652271 0.017381778 0.031314993 0.01998889 0.00084144993 -16.652271 0 431500 -16.652271 -16.652271 -0.00011299178 0.003104585 -0.00066548167 -0.0027780787 -16.652271 0 431600 -16.652271 -16.652271 -2.0581639e-05 -0.00093218128 0.00016452078 0.00070591559 -16.652271 0 431699 -16.652271 -16.652271 1.0878097e-07 -5.6587704e-08 -1.516321e-07 5.3456271e-07 -16.652271 0 Loop time of 0.920187 on 1 procs for 584 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.652250372 -16.6522705129 -16.6522705129 Force two-norm initial, final = 0.0245045 4.32222e-10 Force max component initial, final = 0.0228869 3.15419e-10 Final line search alpha, max atom move = 1 3.15419e-10 Iterations, force evaluations = 584 1167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79047 | 0.79047 | 0.79047 | 0.0 | 85.90 Neigh | 0.0061381 | 0.0061381 | 0.0061381 | 0.0 | 0.67 Comm | 0.03196 | 0.03196 | 0.03196 | 0.0 | 3.47 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.07 Other | | 0.09076 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62898 ave 62898 max 62898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62898 Ave neighs/atom = 542.224 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 : 431699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431699 -16.654924 -16.654924 -22.959741 11.324698 -8.9916795 -71.212241 -16.654924 0 431700 -16.654928 -16.654928 12.447377 19.446184 12.918704 4.9772416 -16.654928 0 431800 -16.654999 -16.654999 -0.23787551 0.23161098 0.30055134 -1.2457889 -16.654999 0 431900 -16.655 -16.655 -0.025156669 0.23129158 -0.15927626 -0.14748533 -16.655 0 432000 -16.655 -16.655 0.019961886 0.040072754 0.082892213 -0.06307931 -16.655 0 432100 -16.655 -16.655 0.0096655347 0.010193592 0.0071802191 0.011622793 -16.655 0 432136 -16.655 -16.655 0.00076199191 0.0051032372 -0.00147477 -0.0013424915 -16.655 0 Loop time of 0.924708 on 1 procs for 437 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 = -16.6549237198 -16.6549996275 -16.6549996275 Force two-norm initial, final = 0.0452714 3.39799e-06 Force max component initial, final = 0.0420155 3.01046e-06 Final line search alpha, max atom move = 1 3.01046e-06 Iterations, force evaluations = 437 873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76647 | 0.76647 | 0.76647 | 0.0 | 82.89 Neigh | 0.0096831 | 0.0096831 | 0.0096831 | 0.0 | 1.05 Comm | 0.035973 | 0.035973 | 0.035973 | 0.0 | 3.89 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.05 Other | | 0.112 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432136 -16.658903 -16.658903 -34.734889 14.054837 -13.38461 -104.87489 -16.658903 0 432200 -16.659067 -16.659067 0.075140962 -2.029879 2.9759429 -0.72064098 -16.659067 0 432300 -16.659071 -16.659071 0.067953688 -0.5714715 0.12429841 0.65103416 -16.659071 0 432400 -16.659071 -16.659071 0.02508023 0.21159586 -0.067196133 -0.069159038 -16.659071 0 432500 -16.659071 -16.659071 -0.016117272 -0.0056284568 -0.028450313 -0.014273045 -16.659071 0 432600 -16.659071 -16.659071 -0.00029878157 0.00022399899 -0.00093989547 -0.00018044824 -16.659071 0 432700 -16.659071 -16.659071 3.2193773e-05 7.5539034e-05 -2.9654543e-05 5.0696829e-05 -16.659071 0 432748 -16.659071 -16.659071 0.00014101427 6.457182e-05 0.00024195791 0.00011651308 -16.659071 0 Loop time of 1.19616 on 1 procs for 612 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6589031379 -16.6590706612 -16.6590706612 Force two-norm initial, final = 0.0664712 1.66063e-07 Force max component initial, final = 0.0618682 1.42711e-07 Final line search alpha, max atom move = 1 1.42711e-07 Iterations, force evaluations = 612 1223 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97935 | 0.97935 | 0.97935 | 0.0 | 81.87 Neigh | 0.03451 | 0.03451 | 0.03451 | 0.0 | 2.89 Comm | 0.036541 | 0.036541 | 0.036541 | 0.0 | 3.05 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.06 Other | | 0.1449 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 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 : 432748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432748 -16.66417 -16.66417 -45.122329 17.054557 -17.311445 -135.1101 -16.66417 0 432800 -16.664447 -16.664447 -3.5191228 -3.9135677 -6.061982 -0.58181861 -16.664447 0 432900 -16.664456 -16.664456 -0.20417938 0.51365927 -0.060738255 -1.0654591 -16.664456 0 433000 -16.664457 -16.664457 -0.11052881 0.12946579 0.063255294 -0.52430751 -16.664457 0 433100 -16.664457 -16.664457 -0.024820823 -0.035279971 -0.014847323 -0.024335175 -16.664457 0 433200 -16.664457 -16.664457 0.00028369657 9.7475942e-06 0.0005658071 0.000275535 -16.664457 0 433300 -16.664457 -16.664457 0.00018631204 -0.00020432429 0.00062001794 0.00014324248 -16.664457 0 433400 -16.664457 -16.664457 4.5132167e-05 6.2639958e-05 0.00012957252 -5.6815978e-05 -16.664457 0 433500 -16.664457 -16.664457 -3.0562385e-05 -4.2101131e-05 -1.9854404e-05 -2.9731619e-05 -16.664457 0 433600 -16.664457 -16.664457 -1.4197789e-06 4.8640472e-06 -2.0939285e-06 -7.0294554e-06 -16.664457 0 433700 -16.664457 -16.664457 -1.8305419e-07 -5.174822e-07 3.3112925e-07 -3.6280961e-07 -16.664457 0 433800 -16.664457 -16.664457 -2.8513054e-07 -1.6583477e-07 -4.3544011e-07 -2.5411674e-07 -16.664457 0 433847 -16.664457 -16.664457 5.5245977e-08 -3.7268714e-10 1.0725021e-07 5.886041e-08 -16.664457 0 Loop time of 2.41234 on 1 procs for 1099 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 = -16.6641704851 -16.6644566269 -16.6644566269 Force two-norm initial, final = 0.0856413 7.25023e-11 Force max component initial, final = 0.0796885 6.32416e-11 Final line search alpha, max atom move = 1 6.32416e-11 Iterations, force evaluations = 1099 2195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9624 | 1.9624 | 1.9624 | 0.0 | 81.35 Neigh | 0.019363 | 0.019363 | 0.019363 | 0.0 | 0.80 Comm | 0.091742 | 0.091742 | 0.091742 | 0.0 | 3.80 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.01 Modify | 0.0012026 | 0.0012026 | 0.0012026 | 0.0 | 0.05 Other | | 0.3373 | | | 13.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 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 : 433847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433847 -16.670647 -16.670647 -53.867633 22.048416 -21.211718 -162.4396 -16.670647 0 433900 -16.671054 -16.671054 -0.61020597 0.14440175 -0.69838324 -1.2766364 -16.671054 0 434000 -16.671067 -16.671067 0.0072915224 -0.16015398 0.28698741 -0.10495886 -16.671067 0 434100 -16.671067 -16.671067 0.0015908277 0.0016751521 0.0016155386 0.0014817924 -16.671067 0 434200 -16.671067 -16.671067 6.8479457e-05 -0.00014253299 0.00071216851 -0.00036419715 -16.671067 0 434300 -16.671067 -16.671067 -8.2282709e-06 -5.0559396e-06 6.7821152e-06 -2.6410988e-05 -16.671067 0 434358 -16.671067 -16.671067 -1.6017851e-07 -8.7183554e-08 -1.261778e-07 -2.6717417e-07 -16.671067 0 Loop time of 1.23783 on 1 procs for 511 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 = -16.6706467299 -16.6710673227 -16.6710673227 Force two-norm initial, final = 0.103119 6.22194e-10 Force max component initial, final = 0.0957823 1.57543e-10 Final line search alpha, max atom move = 1 1.57543e-10 Iterations, force evaluations = 511 1021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0346 | 1.0346 | 1.0346 | 0.0 | 83.58 Neigh | 0.014038 | 0.014038 | 0.014038 | 0.0 | 1.13 Comm | 0.043841 | 0.043841 | 0.043841 | 0.0 | 3.54 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.01 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.05 Other | | 0.1446 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 Neighbor list builds = 11 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 : 434358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434358 -16.678143 -16.678143 -61.277188 25.292464 -25.773739 -183.35029 -16.678143 0 434400 -16.678664 -16.678664 4.9129843 -3.602706 12.9986 5.3430586 -16.678664 0 434500 -16.678687 -16.678687 -0.58560035 -2.005543 0.10052063 0.14822137 -16.678687 0 434600 -16.67869 -16.67869 -0.035853145 0.11232637 -0.74014253 0.52025673 -16.67869 0 434700 -16.67869 -16.67869 0.043811849 0.205373 -0.011055162 -0.062882293 -16.67869 0 434800 -16.67869 -16.67869 -0.017819633 -0.042956365 -0.0080770179 -0.0024255167 -16.67869 0 434900 -16.67869 -16.67869 -0.00022698518 -0.00030717143 -0.0011019353 0.00072815117 -16.67869 0 435000 -16.67869 -16.67869 -4.0011495e-06 -6.9810748e-05 -1.4519169e-05 7.2326468e-05 -16.67869 0 435039 -16.67869 -16.67869 -8.9978163e-06 -2.1988274e-05 -4.6206963e-06 -3.8447827e-07 -16.67869 0 Loop time of 2.19273 on 1 procs for 681 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 = -16.6781433819 -16.6786904049 -16.6786904049 Force two-norm initial, final = 0.116617 1.33122e-08 Force max component initial, final = 0.108078 1.29555e-08 Final line search alpha, max atom move = 1 1.29555e-08 Iterations, force evaluations = 681 1361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8624 | 1.8624 | 1.8624 | 0.0 | 84.94 Neigh | 0.017252 | 0.017252 | 0.017252 | 0.0 | 0.79 Comm | 0.10602 | 0.10602 | 0.10602 | 0.0 | 4.84 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.00096941 | 0.00096941 | 0.00096941 | 0.0 | 0.04 Other | | 0.2059 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 Neighbor list builds = 11 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 : 435039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435039 -16.686293 -16.686293 -66.466667 26.441891 -29.863023 -195.97887 -16.686293 0 435100 -16.686906 -16.686906 -9.718774 4.9338916 -15.968208 -18.122006 -16.686906 0 435200 -16.68692 -16.68692 0.38440756 1.1203904 0.94365942 -0.91082714 -16.68692 0 435300 -16.68692 -16.68692 0.01685893 0.00040140567 0.039593377 0.010582007 -16.68692 0 435400 -16.68692 -16.68692 0.00021801253 -0.00027723245 -0.00022778529 0.0011590553 -16.68692 0 Loop time of 1.19836 on 1 procs for 361 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6862926721 -16.6869199763 -16.6869199763 Force two-norm initial, final = 0.124739 1.47678e-06 Force max component initial, final = 0.115482 6.83016e-07 Final line search alpha, max atom move = 0.5 3.41508e-07 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98998 | 0.98998 | 0.98998 | 0.0 | 82.61 Neigh | 0.043495 | 0.043495 | 0.043495 | 0.0 | 3.63 Comm | 0.05277 | 0.05277 | 0.05277 | 0.0 | 4.40 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.04 Other | | 0.1116 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63098 ave 63098 max 63098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63098 Ave neighs/atom = 543.948 Neighbor list builds = 19 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435400 -16.694407 -16.694407 -63.563308 28.869103 -31.586431 -187.9726 -16.694407 0 435500 -16.695001 -16.695001 -3.7160251 -5.8373192 -3.8533225 -1.4574336 -16.695001 0 435600 -16.695002 -16.695002 -0.05161556 0.55104022 0.16120184 -0.86708874 -16.695002 0 435700 -16.695002 -16.695002 0.034106485 0.015284344 -0.011383125 0.098418237 -16.695002 0 435800 -16.695002 -16.695002 0.00029026548 0.00049393322 0.0002306598 0.00014620342 -16.695002 0 435900 -16.695002 -16.695002 -6.7092136e-06 -1.8600587e-05 8.3984889e-06 -9.9255427e-06 -16.695002 0 436000 -16.695002 -16.695002 -2.9902344e-05 -2.833837e-05 -3.3220843e-05 -2.8147819e-05 -16.695002 0 436065 -16.695002 -16.695002 5.4864029e-06 -2.6928265e-06 7.3786261e-06 1.1773409e-05 -16.695002 0 Loop time of 2.40048 on 1 procs for 665 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 = -16.6944069938 -16.6950016591 -16.6950016591 Force two-norm initial, final = 0.120407 8.63832e-09 Force max component initial, final = 0.110723 6.93543e-09 Final line search alpha, max atom move = 1 6.93543e-09 Iterations, force evaluations = 665 1327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9864 | 1.9864 | 1.9864 | 0.0 | 82.75 Neigh | 0.015741 | 0.015741 | 0.015741 | 0.0 | 0.66 Comm | 0.090887 | 0.090887 | 0.090887 | 0.0 | 3.79 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.04 Other | | 0.3063 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 Neighbor list builds = 13 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 : 436065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436065 -16.701369 -16.701369 -54.533741 28.282913 -31.818532 -160.0656 -16.701369 0 436100 -16.701765 -16.701765 -2.7048316 -1.8433121 -5.5459985 -0.72518413 -16.701765 0 436200 -16.701794 -16.701794 0.22547841 0.036379753 -1.036777 1.6768325 -16.701794 0 436300 -16.701794 -16.701794 -0.0097589985 0.020335084 -0.0043246226 -0.045287457 -16.701794 0 436400 -16.701794 -16.701794 -2.2701095e-05 -2.3203782e-05 6.2265552e-05 -0.00010716506 -16.701794 0 436493 -16.701794 -16.701794 1.8662845e-05 -3.6076794e-05 4.722924e-05 4.483609e-05 -16.701794 0 Loop time of 1.46384 on 1 procs for 428 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 = -16.7013692927 -16.7017941526 -16.7017941526 Force two-norm initial, final = 0.103283 4.96751e-08 Force max component initial, final = 0.0942518 2.78049e-08 Final line search alpha, max atom move = 1 2.78049e-08 Iterations, force evaluations = 428 855 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2341 | 1.2341 | 1.2341 | 0.0 | 84.31 Neigh | 0.061195 | 0.061195 | 0.061195 | 0.0 | 4.18 Comm | 0.028522 | 0.028522 | 0.028522 | 0.0 | 1.95 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.04 Other | | 0.1393 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436493 -16.705704 -16.705704 -32.724391 27.588482 -29.154222 -96.607432 -16.705704 0 436500 -16.705811 -16.705811 7.5828942 7.5789508 7.6820334 7.4876983 -16.705811 0 436600 -16.70586 -16.70586 -1.2826696 -2.1679574 -1.6472025 -0.032848899 -16.70586 0 436700 -16.70586 -16.70586 -0.035832247 -0.0069111096 -0.11284243 0.012256799 -16.70586 0 436800 -16.70586 -16.70586 -0.0040859312 -0.0055096779 -0.0061175914 -0.00063052439 -16.70586 0 436864 -16.70586 -16.70586 -0.00056768399 -0.0019708085 -0.0013735513 0.0016413078 -16.70586 0 Loop time of 0.597637 on 1 procs for 371 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 = -16.7057035395 -16.7058604424 -16.7058604424 Force two-norm initial, final = 0.0650425 1.90715e-06 Force max component initial, final = 0.0568693 1.15978e-06 Final line search alpha, max atom move = 1 1.15978e-06 Iterations, force evaluations = 371 741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49298 | 0.49298 | 0.49298 | 0.0 | 82.49 Neigh | 0.009871 | 0.009871 | 0.009871 | 0.0 | 1.65 Comm | 0.02147 | 0.02147 | 0.02147 | 0.0 | 3.59 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.07 Other | | 0.07277 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436864 -16.705946 -16.705946 -0.45921272 24.831241 -22.825989 -3.3828893 -16.705946 0 436900 -16.705947 -16.705947 0.45994557 0.23349938 0.73643123 0.40990611 -16.705947 0 437000 -16.705947 -16.705947 0.014510133 0.0087327978 0.020512291 0.01428531 -16.705947 0 437052 -16.705947 -16.705947 0.00011275702 0.00013644223 0.00013335528 6.8473552e-05 -16.705947 0 Loop time of 0.484416 on 1 procs for 188 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 = -16.7059459927 -16.7059474019 -16.7059474019 Force two-norm initial, final = 0.0199684 1.45443e-07 Force max component initial, final = 0.0146149 8.02982e-08 Final line search alpha, max atom move = 1 8.02982e-08 Iterations, force evaluations = 188 376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41334 | 0.41334 | 0.41334 | 0.0 | 85.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011009 | 0.011009 | 0.011009 | 0.0 | 2.27 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.01 Modify | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.05 Other | | 0.05973 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 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 : 437052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437052 -16.701522 -16.701522 37.243998 17.896003 -11.572417 105.40841 -16.701522 0 437100 -16.701685 -16.701685 -0.33090045 -1.7016862 1.1372285 -0.42824358 -16.701685 0 437200 -16.701691 -16.701691 0.0088973359 -0.041957916 -0.16089461 0.22954453 -16.701691 0 437300 -16.701691 -16.701691 0.088077744 0.13149916 0.20131777 -0.068583698 -16.701691 0 437400 -16.701691 -16.701691 -0.066478698 -0.072096482 -0.048498089 -0.078841522 -16.701691 0 437500 -16.701691 -16.701691 2.4449838e-05 0.00015485102 -7.7634833e-05 -3.8666717e-06 -16.701691 0 437513 -16.701691 -16.701691 1.5167928e-06 -8.7202705e-06 -1.8940712e-05 3.221136e-05 -16.701691 0 Loop time of 1.04585 on 1 procs for 461 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7015221598 -16.701690856 -16.701690856 Force two-norm initial, final = 0.0673357 3.34302e-08 Force max component initial, final = 0.0620397 1.89577e-08 Final line search alpha, max atom move = 0.5 9.47886e-09 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86938 | 0.86938 | 0.86938 | 0.0 | 83.13 Neigh | 0.034402 | 0.034402 | 0.034402 | 0.0 | 3.29 Comm | 0.026541 | 0.026541 | 0.026541 | 0.0 | 2.54 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.05 Other | | 0.1149 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 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 : 437513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437513 -16.69326 -16.69326 70.402695 9.636648 -2.1780218 203.74946 -16.69326 0 437600 -16.693855 -16.693855 -1.9792232 1.7190111 -3.5717614 -4.0849192 -16.693855 0 437700 -16.693859 -16.693859 0.062736494 0.10958361 0.036569807 0.042056065 -16.693859 0 437800 -16.693859 -16.693859 0.012151606 0.010165388 0.016689925 0.0095995065 -16.693859 0 437900 -16.693859 -16.693859 2.5754904e-05 -0.0025883723 -0.00038499975 0.0030506368 -16.693859 0 437949 -16.693859 -16.693859 7.1377669e-06 9.9887138e-07 2.1347749e-06 1.8279654e-05 -16.693859 0 Loop time of 0.830882 on 1 procs for 436 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 = -16.6932596466 -16.6938589149 -16.6938589149 Force two-norm initial, final = 0.127993 6.096e-08 Force max component initial, final = 0.119941 1.21896e-08 Final line search alpha, max atom move = 0.5 6.09479e-09 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68362 | 0.68362 | 0.68362 | 0.0 | 82.28 Neigh | 0.030635 | 0.030635 | 0.030635 | 0.0 | 3.69 Comm | 0.026216 | 0.026216 | 0.026216 | 0.0 | 3.16 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.06 Other | | 0.0898 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 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 : 437949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437949 -16.682898 -16.682898 92.100006 -2.2070294 6.164017 272.34303 -16.682898 0 438000 -16.683874 -16.683874 -9.6197094 -6.1939026 -7.1439094 -15.521316 -16.683874 0 438100 -16.683902 -16.683902 3.0480971 3.5583878 4.4007875 1.1851158 -16.683902 0 438200 -16.683905 -16.683905 -0.42056775 -1.3477904 0.94928494 -0.86319778 -16.683905 0 438300 -16.683905 -16.683905 0.44015056 0.31304518 0.37950165 0.62790484 -16.683905 0 438400 -16.683906 -16.683906 -0.0040670789 0.007319545 -0.028146758 0.0086259767 -16.683906 0 438500 -16.683906 -16.683906 0.00056200875 0.00033600024 0.00090838413 0.00044164188 -16.683906 0 438546 -16.683906 -16.683906 5.2282048e-05 7.9031828e-05 -1.3064362e-05 9.087868e-05 -16.683906 0 Loop time of 1.27816 on 1 procs for 597 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6828975493 -16.683905855 -16.683905855 Force two-norm initial, final = 0.170679 9.55704e-08 Force max component initial, final = 0.160373 5.35106e-08 Final line search alpha, max atom move = 1 5.35106e-08 Iterations, force evaluations = 597 1193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0362 | 1.0362 | 1.0362 | 0.0 | 81.07 Neigh | 0.038015 | 0.038015 | 0.038015 | 0.0 | 2.97 Comm | 0.050252 | 0.050252 | 0.050252 | 0.0 | 3.93 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.06 Other | | 0.1528 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63058 ave 63058 max 63058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63058 Ave neighs/atom = 543.603 Neighbor list builds = 33 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 : 438546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438546 -16.672026 -16.672026 101.67243 -7.7029403 10.634564 302.08565 -16.672026 0 438600 -16.6732 -16.6732 -0.45863624 2.5437201 -5.178863 1.2592342 -16.6732 0 438700 -16.673229 -16.673229 -0.32768241 -0.15129638 -0.52519852 -0.30655234 -16.673229 0 438800 -16.673229 -16.673229 -0.00019716175 0.0040617945 0.001743808 -0.0063970878 -16.673229 0 438889 -16.673229 -16.673229 -4.147049e-05 -0.0020249178 0.00019973625 0.0017007701 -16.673229 0 Loop time of 0.682551 on 1 procs for 343 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 = -16.6720264266 -16.6732292568 -16.6732292568 Force two-norm initial, final = 0.189253 1.57486e-06 Force max component initial, final = 0.177963 1.19364e-06 Final line search alpha, max atom move = 1 1.19364e-06 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54289 | 0.54289 | 0.54289 | 0.0 | 79.54 Neigh | 0.056929 | 0.056929 | 0.056929 | 0.0 | 8.34 Comm | 0.022369 | 0.022369 | 0.022369 | 0.0 | 3.28 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.06 Other | | 0.05987 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 Neighbor list builds = 28 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 : 438889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438889 -16.661653 -16.661653 99.482094 -14.549206 12.325019 300.67047 -16.661653 0 438900 -16.662604 -16.662604 -13.237082 -11.381793 -15.465438 -12.864016 -16.662604 0 439000 -16.662826 -16.662826 1.2730046 0.62562676 -2.5920148 5.785402 -16.662826 0 439100 -16.662827 -16.662827 0.26245491 0.22849724 -0.1488261 0.70769359 -16.662827 0 439200 -16.662827 -16.662827 0.015835941 0.029208093 0.020306736 -0.002007005 -16.662827 0 439300 -16.662827 -16.662827 0.0016074434 0.023004046 0.0039609216 -0.022142638 -16.662827 0 439400 -16.662827 -16.662827 -1.6445505e-05 -0.00012139416 -3.5772025e-05 0.00010782967 -16.662827 0 439500 -16.662827 -16.662827 -3.1251952e-05 1.6485148e-05 -4.4406127e-05 -6.5834876e-05 -16.662827 0 439595 -16.662827 -16.662827 1.8696255e-09 4.4001231e-07 -3.619678e-07 -7.243564e-08 -16.662827 0 Loop time of 1.75666 on 1 procs for 706 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6616533292 -16.6628268102 -16.6628268102 Force two-norm initial, final = 0.188399 8.9904e-10 Force max component initial, final = 0.177216 2.59501e-10 Final line search alpha, max atom move = 0.5 1.2975e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4761 | 1.4761 | 1.4761 | 0.0 | 84.03 Neigh | 0.022384 | 0.022384 | 0.022384 | 0.0 | 1.27 Comm | 0.062395 | 0.062395 | 0.062395 | 0.0 | 3.55 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.05 Other | | 0.1948 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 Neighbor list builds = 21 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 : 439595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439595 -16.658854 -16.658854 34.772277 8.0949993 -9.4213541 105.64319 -16.658854 0 439600 -16.658953 -16.658953 -62.730455 -49.852695 -64.371296 -73.967374 -16.658953 0 439700 -16.659008 -16.659008 -1.6689978 -2.5110002 -3.1028173 0.60682421 -16.659008 0 439800 -16.659009 -16.659009 -0.61734264 -1.7380787 0.018884023 -0.1328332 -16.659009 0 439900 -16.659009 -16.659009 -0.3730623 -0.56465895 0.089330796 -0.64385875 -16.659009 0 440000 -16.65901 -16.65901 0.00043059292 0.0015565556 -0.006278847 0.0060140702 -16.65901 0 440100 -16.65901 -16.65901 2.1666282e-06 0.00010656996 -0.00027706975 0.00017699968 -16.65901 0 440174 -16.65901 -16.65901 -1.5836548e-05 0.00022893998 -0.00013104395 -0.00014540568 -16.65901 0 Loop time of 1.75518 on 1 procs for 579 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 = -16.6588543039 -16.6590096205 -16.6590096205 Force two-norm initial, final = 0.0664218 1.78978e-07 Force max component initial, final = 0.0622971 1.35029e-07 Final line search alpha, max atom move = 1 1.35029e-07 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.393 | 1.393 | 1.393 | 0.0 | 79.36 Neigh | 0.010898 | 0.010898 | 0.010898 | 0.0 | 0.62 Comm | 0.079191 | 0.079191 | 0.079191 | 0.0 | 4.51 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.04 Other | | 0.2712 | | | 15.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440174 -16.648378 -16.648378 94.056034 -15.495345 9.8608269 287.80262 -16.648378 0 440200 -16.649324 -16.649324 -10.733827 -14.270125 -4.3039032 -13.627451 -16.649324 0 440300 -16.649427 -16.649427 -0.28277939 2.0457894 -4.274829 1.3807015 -16.649427 0 440400 -16.649428 -16.649428 0.20991946 0.38518111 0.07488392 0.16969335 -16.649428 0 440500 -16.649428 -16.649428 -0.14070315 -0.13806934 -0.16308497 -0.12095514 -16.649428 0 440600 -16.649428 -16.649428 -0.0049508082 0.0022155916 0.0023705844 -0.019438601 -16.649428 0 440700 -16.649428 -16.649428 -0.00085452111 -0.00078562283 -0.00040061896 -0.0013773215 -16.649428 0 440800 -16.649428 -16.649428 -0.0011479467 -0.0018001904 -0.00077556466 -0.000868085 -16.649428 0 440900 -16.649428 -16.649428 3.0440273e-05 2.6668192e-05 2.5659087e-05 3.8993539e-05 -16.649428 0 440912 -16.649428 -16.649428 6.7912552e-08 4.0206183e-07 8.7405112e-07 -1.0723753e-06 -16.649428 0 Loop time of 1.2317 on 1 procs for 738 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6483784495 -16.6494280774 -16.6494280774 Force two-norm initial, final = 0.179949 2.32382e-08 Force max component initial, final = 0.169747 4.75464e-09 Final line search alpha, max atom move = 0.5 2.37732e-09 Iterations, force evaluations = 738 1475 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0408 | 1.0408 | 1.0408 | 0.0 | 84.50 Neigh | 0.021904 | 0.021904 | 0.021904 | 0.0 | 1.78 Comm | 0.042662 | 0.042662 | 0.042662 | 0.0 | 3.46 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.02 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.06 Other | | 0.1253 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 Neighbor list builds = 21 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 : 440912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440912 -16.640326 -16.640326 80.184365 -18.102983 8.353854 250.30223 -16.640326 0 441000 -16.641128 -16.641128 -1.6405917 4.6253861 3.7352855 -13.282447 -16.641128 0 441100 -16.641129 -16.641129 0.44145055 -0.03492732 0.5894559 0.76982306 -16.641129 0 441200 -16.64113 -16.64113 0.49488629 0.37241696 0.71376776 0.39847414 -16.64113 0 441300 -16.64113 -16.64113 -0.021586543 0.072659788 -0.0059512777 -0.13146814 -16.64113 0 441400 -16.64113 -16.64113 -1.5809421e-05 -6.7323854e-06 -5.6427057e-05 1.573118e-05 -16.64113 0 441421 -16.64113 -16.64113 0.00015866659 3.8812112e-05 0.00030358188 0.00013360579 -16.64113 0 Loop time of 0.966826 on 1 procs for 509 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 = -16.6403258733 -16.6411295849 -16.6411295849 Force two-norm initial, final = 0.156671 2.06651e-07 Force max component initial, final = 0.147702 1.79211e-07 Final line search alpha, max atom move = 1 1.79211e-07 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79828 | 0.79828 | 0.79828 | 0.0 | 82.57 Neigh | 0.016861 | 0.016861 | 0.016861 | 0.0 | 1.74 Comm | 0.052864 | 0.052864 | 0.052864 | 0.0 | 5.47 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.06 Other | | 0.09815 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 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 : 441421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441421 -16.633595 -16.633595 66.881237 -17.859617 7.5378302 210.9655 -16.633595 0 441500 -16.63417 -16.63417 3.7323183 -0.11078524 4.9882954 6.3194447 -16.63417 0 441600 -16.634173 -16.634173 -0.085957774 -0.14818345 -0.07494275 -0.034747125 -16.634173 0 441700 -16.634173 -16.634173 -0.0023602692 -0.0011738718 -0.0082639163 0.0023569805 -16.634173 0 441776 -16.634173 -16.634173 -4.3703309e-07 -8.9987963e-07 -5.5749639e-08 -3.5547001e-07 -16.634173 0 Loop time of 0.609121 on 1 procs for 355 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 = -16.6335946078 -16.6341727834 -16.6341727834 Force two-norm initial, final = 0.132121 3.415e-08 Force max component initial, final = 0.124544 6.44935e-09 Final line search alpha, max atom move = 0.5 3.22468e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49699 | 0.49699 | 0.49699 | 0.0 | 81.59 Neigh | 0.034341 | 0.034341 | 0.034341 | 0.0 | 5.64 Comm | 0.020513 | 0.020513 | 0.020513 | 0.0 | 3.37 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.06 Other | | 0.05681 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 17 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 : 441776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441776 -16.628173 -16.628173 53.925559 -15.832906 6.6973143 170.91227 -16.628173 0 441800 -16.628517 -16.628517 -27.422572 -42.37182 -25.203643 -14.692254 -16.628517 0 441900 -16.628557 -16.628557 -0.11290989 -0.14111799 -0.1080545 -0.089557169 -16.628557 0 442000 -16.628557 -16.628557 0.14176369 0.12317552 -0.036957306 0.33907287 -16.628557 0 442100 -16.628557 -16.628557 0.0024845267 0.0022433251 0.0056263317 -0.00041607681 -16.628557 0 442131 -16.628557 -16.628557 -1.4344e-06 -8.5639012e-05 3.7956568e-05 4.3379244e-05 -16.628557 0 Loop time of 0.561075 on 1 procs for 355 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 = -16.6281730757 -16.6285566405 -16.6285566405 Force two-norm initial, final = 0.107065 4.88782e-07 Force max component initial, final = 0.100936 1.15576e-07 Final line search alpha, max atom move = 0.5 5.7788e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4596 | 0.4596 | 0.4596 | 0.0 | 81.91 Neigh | 0.020159 | 0.020159 | 0.020159 | 0.0 | 3.59 Comm | 0.021316 | 0.021316 | 0.021316 | 0.0 | 3.80 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.07 Other | | 0.05954 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 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 : 442131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442131 -16.624017 -16.624017 41.289413 -12.606957 4.78499 131.69021 -16.624017 0 442200 -16.624243 -16.624243 -0.10145344 -2.4681374 3.3151409 -1.1513638 -16.624243 0 442300 -16.624246 -16.624246 -0.011558336 -0.028753616 -0.0086750544 0.0027536641 -16.624246 0 442400 -16.624246 -16.624246 -0.0091834651 -0.019387768 -0.0021007788 -0.0060618485 -16.624246 0 442500 -16.624246 -16.624246 -0.00011970833 -0.00010293658 -0.00012701732 -0.0001291711 -16.624246 0 442600 -16.624246 -16.624246 -5.8195524e-06 -1.6722465e-05 1.7719786e-05 -1.8455978e-05 -16.624246 0 442700 -16.624246 -16.624246 1.6360204e-06 8.5119904e-07 2.6755259e-06 1.3813362e-06 -16.624246 0 442791 -16.624246 -16.624246 -8.7180549e-08 -5.3359302e-08 -9.2124116e-08 -1.1605823e-07 -16.624246 0 Loop time of 1.68148 on 1 procs for 660 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 = -16.624017092 -16.6242464527 -16.6242464527 Force two-norm initial, final = 0.0824406 9.31504e-11 Force max component initial, final = 0.0777969 6.85622e-11 Final line search alpha, max atom move = 1 6.85622e-11 Iterations, force evaluations = 660 1317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3752 | 1.3752 | 1.3752 | 0.0 | 81.78 Neigh | 0.0078557 | 0.0078557 | 0.0078557 | 0.0 | 0.47 Comm | 0.038452 | 0.038452 | 0.038452 | 0.0 | 2.29 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.04 Other | | 0.2591 | | | 15.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 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 : 442791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442791 -16.621091 -16.621091 28.626553 -10.00848 3.1508707 92.737267 -16.621091 0 442800 -16.621182 -16.621182 3.8292796 30.140231 -17.37177 -1.2806219 -16.621182 0 442900 -16.621206 -16.621206 -0.0096970905 -0.022798721 0.26662484 -0.27291739 -16.621206 0 443000 -16.621207 -16.621207 0.017281996 0.012946648 0.011752726 0.027146613 -16.621207 0 443100 -16.621207 -16.621207 2.2305249e-05 0.00015411123 1.9476738e-05 -0.00010667223 -16.621207 0 443146 -16.621207 -16.621207 -4.2246471e-08 7.4047908e-07 1.2461805e-07 -9.9183655e-07 -16.621207 0 Loop time of 1.18335 on 1 procs for 355 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 = -16.6210910773 -16.6212065348 -16.6212065348 Force two-norm initial, final = 0.0580848 1.53389e-08 Force max component initial, final = 0.0547985 3.23649e-09 Final line search alpha, max atom move = 0.5 1.61825e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0391 | 1.0391 | 1.0391 | 0.0 | 87.81 Neigh | 0.0095932 | 0.0095932 | 0.0095932 | 0.0 | 0.81 Comm | 0.035852 | 0.035852 | 0.035852 | 0.0 | 3.03 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.04 Other | | 0.09822 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 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 : 443146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443146 -16.619359 -16.619359 17.12356 -5.4419261 2.0221098 54.790496 -16.619359 0 443200 -16.6194 -16.6194 0.26941228 -0.47081034 -0.207793 1.4868402 -16.6194 0 443300 -16.6194 -16.6194 0.15577744 0.15826569 0.39643935 -0.087372704 -16.6194 0 443400 -16.6194 -16.6194 -0.13131008 -0.19884819 -0.17170395 -0.023378106 -16.6194 0 443500 -16.6194 -16.6194 1.7924704e-05 -0.00037896512 0.00037713259 5.5606646e-05 -16.6194 0 443501 -16.6194 -16.6194 1.7924704e-05 -0.00037896512 0.00037713259 5.5606646e-05 -16.6194 0 Loop time of 1.11869 on 1 procs for 355 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 = -16.6193591073 -16.6194000824 -16.6194000824 Force two-norm initial, final = 0.0342844 2.04818e-06 Force max component initial, final = 0.0323814 3.87324e-07 Final line search alpha, max atom move = 0.5 1.93662e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87062 | 0.87062 | 0.87062 | 0.0 | 77.83 Neigh | 0.017293 | 0.017293 | 0.017293 | 0.0 | 1.55 Comm | 0.076869 | 0.076869 | 0.076869 | 0.0 | 6.87 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.04 Other | | 0.1534 | | | 13.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 443501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443501 -16.618808 -16.618808 5.5524275 -1.6304869 0.76908915 17.51868 -16.618808 0 443600 -16.618813 -16.618813 -0.013703723 -0.048198927 0.029298218 -0.022210461 -16.618813 0 443700 -16.618813 -16.618813 -0.019759348 -0.0034745069 -0.0080614304 -0.047742105 -16.618813 0 443800 -16.618813 -16.618813 -2.8504058e-05 -0.00012211668 -3.4683804e-05 7.1288313e-05 -16.618813 0 443874 -16.618813 -16.618813 2.0595537e-07 -1.2857908e-07 7.7363494e-07 -2.7189739e-08 -16.618813 0 Loop time of 1.17305 on 1 procs for 373 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 = -16.6188083218 -16.6188126864 -16.6188126864 Force two-norm initial, final = 0.0109809 2.17513e-08 Force max component initial, final = 0.0103547 5.38594e-09 Final line search alpha, max atom move = 0.5 2.69297e-09 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96483 | 0.96483 | 0.96483 | 0.0 | 82.25 Neigh | 0.0029011 | 0.0029011 | 0.0029011 | 0.0 | 0.25 Comm | 0.054189 | 0.054189 | 0.054189 | 0.0 | 4.62 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.04 Other | | 0.1506 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443874 -16.619427 -16.619427 -5.4306139 2.1978235 -0.67437194 -17.815293 -16.619427 0 443900 -16.619431 -16.619431 -0.85833532 -1.4995395 0.063961133 -1.1394276 -16.619431 0 444000 -16.619431 -16.619431 -0.028277462 -0.091741614 -0.034863667 0.041772894 -16.619431 0 444100 -16.619431 -16.619431 -0.0085810572 0.0014238997 -0.017520476 -0.0096465948 -16.619431 0 444200 -16.619431 -16.619431 -0.0027471582 -0.0012821163 -0.0010260621 -0.0059332964 -16.619431 0 444248 -16.619431 -16.619431 -3.906467e-07 3.4636072e-05 -2.8503147e-05 -7.304865e-06 -16.619431 0 Loop time of 0.778123 on 1 procs for 374 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6194265292 -16.6194310541 -16.6194310541 Force two-norm initial, final = 0.0111831 3.66649e-07 Force max component initial, final = 0.0105304 1.13383e-07 Final line search alpha, max atom move = 0.5 5.66913e-08 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67655 | 0.67655 | 0.67655 | 0.0 | 86.95 Neigh | 0.0028479 | 0.0028479 | 0.0028479 | 0.0 | 0.37 Comm | 0.024494 | 0.024494 | 0.024494 | 0.0 | 3.15 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.07 Other | | 0.0736 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444248 -16.621219 -16.621219 -16.148047 5.7247106 -1.4434477 -52.725403 -16.621219 0 444300 -16.621257 -16.621257 -0.77168094 -0.45999604 0.62696724 -2.482014 -16.621257 0 444400 -16.621259 -16.621259 0.42140499 0.19944347 0.12183069 0.94294081 -16.621259 0 444500 -16.621259 -16.621259 0.03837678 0.12646057 0.050772031 -0.06210226 -16.621259 0 444600 -16.621259 -16.621259 0.0075764433 -0.010684307 0.021272297 0.01214134 -16.621259 0 444700 -16.621259 -16.621259 2.2863088e-05 -1.037822e-05 3.5598376e-05 4.3369107e-05 -16.621259 0 444800 -16.621259 -16.621259 7.4630248e-07 3.1068254e-07 1.5548275e-06 3.7339742e-07 -16.621259 0 444900 -16.621259 -16.621259 4.2494008e-08 7.2560462e-08 4.6116756e-08 8.8048058e-09 -16.621259 0 444997 -16.621259 -16.621259 -5.5988362e-10 -6.2900249e-10 -6.1952786e-10 -4.311205e-10 -16.621259 0 Loop time of 2.16582 on 1 procs for 749 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 = -16.6212190039 -16.6212590861 -16.6212590861 Force two-norm initial, final = 0.0330182 1.13879e-12 Force max component initial, final = 0.0311644 3.71742e-13 Final line search alpha, max atom move = 1 3.71742e-13 Iterations, force evaluations = 749 1497 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8316 | 1.8316 | 1.8316 | 0.0 | 84.57 Neigh | 0.0068355 | 0.0068355 | 0.0068355 | 0.0 | 0.32 Comm | 0.084148 | 0.084148 | 0.084148 | 0.0 | 3.89 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.01 Modify | 0.00093937 | 0.00093937 | 0.00093937 | 0.0 | 0.04 Other | | 0.242 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 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 : 444997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444997 -16.62421 -16.62421 -26.919259 9.2237368 -2.9041901 -87.077324 -16.62421 0 445000 -16.624235 -16.624235 -5.1798496 -83.026981 -33.079715 100.56715 -16.624235 0 445100 -16.624319 -16.624319 -1.7172704 -2.9850839 -3.7647236 1.5979963 -16.624319 0 445200 -16.624321 -16.624321 0.56168723 -0.19251971 0.25581252 1.6217689 -16.624321 0 445300 -16.624321 -16.624321 -0.032975451 -0.071836424 0.41050484 -0.43759477 -16.624321 0 445400 -16.624321 -16.624321 -0.0010224513 -0.01969276 0.023030059 -0.0064046533 -16.624321 0 445500 -16.624321 -16.624321 -0.020121349 -0.024749324 -0.014154994 -0.021459729 -16.624321 0 445600 -16.624321 -16.624321 0.0030067987 0.0021329887 2.5411393e-05 0.0068619961 -16.624321 0 445700 -16.624321 -16.624321 0.0013587024 0.0022412034 0.0019273629 -9.2459163e-05 -16.624321 0 445800 -16.624321 -16.624321 -0.0010154478 -0.0017277368 -0.0015421958 0.00022358908 -16.624321 0 445900 -16.624321 -16.624321 -0.0004573002 -0.0010611484 -0.00089812388 0.00058737166 -16.624321 0 446000 -16.624321 -16.624321 -0.00031714618 -0.0010110127 -0.00079742964 0.00085700381 -16.624321 0 446058 -16.624321 -16.624321 -1.3229247e-06 6.9426099e-05 6.742789e-05 -0.00014082276 -16.624321 0 Loop time of 2.77033 on 1 procs for 1061 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6242099657 -16.624320947 -16.624320947 Force two-norm initial, final = 0.0545129 3.04367e-07 Force max component initial, final = 0.0514633 8.32273e-08 Final line search alpha, max atom move = 0.5 4.16137e-08 Iterations, force evaluations = 1061 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.329 | 2.329 | 2.329 | 0.0 | 84.07 Neigh | 0.018212 | 0.018212 | 0.018212 | 0.0 | 0.66 Comm | 0.10253 | 0.10253 | 0.10253 | 0.0 | 3.70 Output | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.01 Modify | 0.0012455 | 0.0012455 | 0.0012455 | 0.0 | 0.04 Other | | 0.319 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 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 : 446058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446058 -16.628429 -16.628429 -38.226688 10.281491 -4.443921 -120.51763 -16.628429 0 446100 -16.628634 -16.628634 -1.0730733 -0.1430849 1.6781464 -4.7542816 -16.628634 0 446200 -16.628646 -16.628646 0.017348942 0.019604611 0.098971686 -0.066529473 -16.628646 0 446300 -16.628646 -16.628646 0.019211093 0.01299863 0.029837742 0.014796907 -16.628646 0 446400 -16.628646 -16.628646 0.0051683257 0.0089122361 0.0012756407 0.0053171002 -16.628646 0 446500 -16.628646 -16.628646 -0.0016774534 -0.0012362017 -0.0029953694 -0.00080078915 -16.628646 0 446600 -16.628646 -16.628646 0.00052165648 0.0004403683 0.00031330498 0.00081129616 -16.628646 0 446700 -16.628646 -16.628646 -1.2084946e-05 -7.9973411e-05 8.7714681e-05 -4.3996107e-05 -16.628646 0 446719 -16.628646 -16.628646 -1.7235771e-05 -7.9524329e-05 9.8078325e-05 -7.0261309e-05 -16.628646 0 Loop time of 1.72176 on 1 procs for 661 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 = -16.6284289115 -16.6286459617 -16.6286459617 Force two-norm initial, final = 0.0753441 9.24478e-08 Force max component initial, final = 0.0712144 5.79419e-08 Final line search alpha, max atom move = 1 5.79419e-08 Iterations, force evaluations = 661 1321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4384 | 1.4384 | 1.4384 | 0.0 | 83.54 Neigh | 0.047084 | 0.047084 | 0.047084 | 0.0 | 2.73 Comm | 0.03906 | 0.03906 | 0.03906 | 0.0 | 2.27 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.01 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.04 Other | | 0.1963 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 446719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446719 -16.633919 -16.633919 -48.71583 12.739446 -6.0258664 -152.86107 -16.633919 0 446800 -16.634274 -16.634274 1.2861793 1.9747204 2.4197397 -0.53592213 -16.634274 0 446900 -16.634275 -16.634275 0.028633151 -0.15824383 0.065741728 0.17840155 -16.634275 0 447000 -16.634275 -16.634275 -0.00022119004 -0.0011424299 -0.0045485678 0.0050274276 -16.634275 0 447100 -16.634275 -16.634275 -0.0016007138 -0.00023241549 -0.0023326575 -0.0022370683 -16.634275 0 447200 -16.634275 -16.634275 -0.00010505382 0.00017337657 -0.0004940338 5.4957709e-06 -16.634275 0 447213 -16.634275 -16.634275 -6.9416444e-05 -8.9327785e-05 -0.00013208432 1.3162771e-05 -16.634275 0 Loop time of 0.988531 on 1 procs for 494 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 = -16.6339186745 -16.6342754537 -16.6342754537 Force two-norm initial, final = 0.0955939 9.61478e-08 Force max component initial, final = 0.0903039 7.80079e-08 Final line search alpha, max atom move = 1 7.80079e-08 Iterations, force evaluations = 494 987 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84462 | 0.84462 | 0.84462 | 0.0 | 85.44 Neigh | 0.0068908 | 0.0068908 | 0.0068908 | 0.0 | 0.70 Comm | 0.032349 | 0.032349 | 0.032349 | 0.0 | 3.27 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.07 Other | | 0.1039 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62851 ave 62851 max 62851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62851 Ave neighs/atom = 541.819 Neighbor list builds = 7 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 : 447213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447213 -16.640712 -16.640712 -58.72897 14.068924 -6.5225297 -183.7333 -16.640712 0 447300 -16.641235 -16.641235 -2.2228123 -7.6692123 -1.9799775 2.9807528 -16.641235 0 447400 -16.641239 -16.641239 -0.12584813 -0.72865784 -0.078442235 0.42955567 -16.641239 0 447500 -16.641239 -16.641239 -0.041896165 0.23193173 -0.34670723 -0.010912998 -16.641239 0 447600 -16.641239 -16.641239 0.012972182 -0.00082816567 0.016301402 0.023443311 -16.641239 0 447700 -16.641239 -16.641239 6.4302994e-07 -4.1644591e-06 -2.8400541e-06 8.933603e-06 -16.641239 0 447800 -16.641239 -16.641239 -7.7860698e-08 -5.6649302e-08 -1.386947e-07 -3.8238096e-08 -16.641239 0 447895 -16.641239 -16.641239 -9.9859755e-10 -2.2910477e-09 -1.6611658e-09 9.5642084e-10 -16.641239 0 Loop time of 1.27311 on 1 procs for 682 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 = -16.6407123121 -16.6412393059 -16.6412393059 Force two-norm initial, final = 0.114885 2.03884e-12 Force max component initial, final = 0.108508 1.35246e-12 Final line search alpha, max atom move = 1 1.35246e-12 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0437 | 1.0437 | 1.0437 | 0.0 | 81.98 Neigh | 0.023881 | 0.023881 | 0.023881 | 0.0 | 1.88 Comm | 0.045308 | 0.045308 | 0.045308 | 0.0 | 3.56 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.021472 | 0.021472 | 0.021472 | 0.0 | 1.69 Other | | 0.1386 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62835 ave 62835 max 62835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62835 Ave neighs/atom = 541.681 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 : 447895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447895 -16.648825 -16.648825 -69.407845 13.693803 -8.9863191 -212.93102 -16.648825 0 447900 -16.649285 -16.649285 -65.329468 -21.904421 -29.218469 -144.86551 -16.649285 0 448000 -16.649549 -16.649549 -2.0995443 -2.9113804 -3.7438891 0.35663651 -16.649549 0 448100 -16.649549 -16.649549 -0.35861849 -0.57626331 -0.33893197 -0.16066019 -16.649549 0 448200 -16.649549 -16.649549 -0.013915151 0.0017487544 -0.04366907 0.00017486091 -16.649549 0 448300 -16.649549 -16.649549 -0.0013013565 -0.0031601655 -0.00074738544 3.481514e-06 -16.649549 0 448400 -16.649549 -16.649549 -7.3392829e-06 -1.1762026e-05 -1.0696725e-05 4.4090189e-07 -16.649549 0 448479 -16.649549 -16.649549 2.7110479e-07 1.8677327e-07 1.7667664e-07 4.4986446e-07 -16.649549 0 Loop time of 1.39391 on 1 procs for 584 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6488251771 -16.6495491144 -16.6495491144 Force two-norm initial, final = 0.13312 4.28526e-10 Force max component initial, final = 0.125704 2.6558e-10 Final line search alpha, max atom move = 1 2.6558e-10 Iterations, force evaluations = 584 1167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2038 | 1.2038 | 1.2038 | 0.0 | 86.36 Neigh | 0.018755 | 0.018755 | 0.018755 | 0.0 | 1.35 Comm | 0.049241 | 0.049241 | 0.049241 | 0.0 | 3.53 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.05 Other | | 0.1212 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62875 ave 62875 max 62875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62875 Ave neighs/atom = 542.026 Neighbor list builds = 15 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 : 448479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448479 -16.658207 -16.658207 -77.706142 13.383691 -8.2150729 -238.28704 -16.658207 0 448500 -16.65903 -16.65903 -4.3959518 -2.7017631 -9.6338539 -0.85223848 -16.65903 0 448600 -16.65913 -16.65913 0.54062364 0.059653281 -0.81531803 2.3775357 -16.65913 0 448700 -16.65913 -16.65913 -0.13809699 0.031268728 -0.017799244 -0.42776046 -16.65913 0 448800 -16.65913 -16.65913 0.041961581 -0.0026508883 0.026009187 0.10252645 -16.65913 0 448892 -16.65913 -16.65913 0.00081310338 0.00031275414 0.0059485348 -0.0038219788 -16.65913 0 Loop time of 1.12972 on 1 procs for 413 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6582071455 -16.6591301715 -16.6591301715 Force two-norm initial, final = 0.148923 4.25471e-06 Force max component initial, final = 0.14061 3.50864e-06 Final line search alpha, max atom move = 1 3.50864e-06 Iterations, force evaluations = 413 825 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93416 | 0.93416 | 0.93416 | 0.0 | 82.69 Neigh | 0.027545 | 0.027545 | 0.027545 | 0.0 | 2.44 Comm | 0.040761 | 0.040761 | 0.040761 | 0.0 | 3.61 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.05 Other | | 0.1266 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 23 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 : 448892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448892 -16.668663 -16.668663 -83.986431 9.986399 -7.3937469 -254.55195 -16.668663 0 448900 -16.669396 -16.669396 -1.69852 -0.89998273 18.393944 -22.589521 -16.669396 0 449000 -16.66974 -16.66974 2.3873819 1.0932263 3.2034201 2.8654993 -16.66974 0 449100 -16.669743 -16.669743 0.51999868 0.81984882 1.010308 -0.27016079 -16.669743 0 449200 -16.669743 -16.669743 0.0062770569 0.23002177 0.25202638 -0.46321698 -16.669743 0 449300 -16.669743 -16.669743 -0.0036133276 -0.0057155415 0.010172729 -0.01529717 -16.669743 0 449400 -16.669743 -16.669743 -1.1861993e-05 5.2332372e-05 1.8285139e-05 -0.00010620349 -16.669743 0 449500 -16.669743 -16.669743 -1.5192943e-06 -1.4156038e-06 -2.1817974e-06 -9.6048165e-07 -16.669743 0 449600 -16.669743 -16.669743 -1.1358308e-09 9.3672732e-09 -6.378416e-09 -6.3963498e-09 -16.669743 0 449643 -16.669743 -16.669743 3.235893e-08 4.9568628e-08 3.534138e-08 1.2166782e-08 -16.669743 0 Loop time of 1.60762 on 1 procs for 751 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6686626918 -16.6697431151 -16.6697431151 Force two-norm initial, final = 0.159176 3.69032e-11 Force max component initial, final = 0.150135 2.92176e-11 Final line search alpha, max atom move = 1 2.92176e-11 Iterations, force evaluations = 751 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3512 | 1.3512 | 1.3512 | 0.0 | 84.05 Neigh | 0.031581 | 0.031581 | 0.031581 | 0.0 | 1.96 Comm | 0.061409 | 0.061409 | 0.061409 | 0.0 | 3.82 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.02 Modify | 0.00094318 | 0.00094318 | 0.00094318 | 0.0 | 0.06 Other | | 0.1622 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 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 : 449643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449643 -16.679731 -16.679731 -86.956426 4.9661062 -5.7691609 -260.06622 -16.679731 0 449700 -16.680843 -16.680843 -21.846583 -51.671683 -35.331793 21.463728 -16.680843 0 449800 -16.680881 -16.680881 -0.20993477 0.61462345 1.176124 -2.4205518 -16.680881 0 449900 -16.680881 -16.680881 -0.074011291 -0.37923579 0.086155457 0.071046459 -16.680881 0 450000 -16.680881 -16.680881 -0.00951624 -0.0085186407 -0.0019104377 -0.018119641 -16.680881 0 450100 -16.680881 -16.680881 -0.0001219625 -0.0008302595 -0.0010332982 0.0014976702 -16.680881 0 450200 -16.680881 -16.680881 1.5487078e-06 1.1000833e-05 7.6338656e-06 -1.3988575e-05 -16.680881 0 450240 -16.680881 -16.680881 2.3856385e-07 2.2371742e-08 -2.4266405e-07 9.3598385e-07 -16.680881 0 Loop time of 1.67549 on 1 procs for 597 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6797314162 -16.6808813684 -16.6808813684 Force two-norm initial, final = 0.162684 5.78927e-10 Force max component initial, final = 0.153309 5.51796e-10 Final line search alpha, max atom move = 1 5.51796e-10 Iterations, force evaluations = 597 1193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3499 | 1.3499 | 1.3499 | 0.0 | 80.57 Neigh | 0.038994 | 0.038994 | 0.038994 | 0.0 | 2.33 Comm | 0.12352 | 0.12352 | 0.12352 | 0.0 | 7.37 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.01 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.05 Other | | 0.1621 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63018 ave 63018 max 63018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63018 Ave neighs/atom = 543.259 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 : 450240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450240 -16.69062 -16.69062 -84.041046 -2.0956558 -2.3681514 -247.65933 -16.69062 0 450300 -16.691648 -16.691648 -6.6237635 16.269362 -5.5722857 -30.568367 -16.691648 0 450400 -16.691671 -16.691671 0.14397897 0.050266988 0.52470102 -0.1430311 -16.691671 0 450500 -16.691672 -16.691672 -0.2468599 0.24044292 -0.51232977 -0.46869285 -16.691672 0 450600 -16.691672 -16.691672 -0.00010322005 -0.00024203467 -0.00042404269 0.00035641722 -16.691672 0 450624 -16.691672 -16.691672 0.00031279514 0.00073632024 0.00036816118 -0.00016609599 -16.691672 0 Loop time of 0.991719 on 1 procs for 384 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 = -16.6906197151 -16.6916717244 -16.6916717244 Force two-norm initial, final = 0.155006 8.39619e-07 Force max component initial, final = 0.14592 4.33578e-07 Final line search alpha, max atom move = 0.5 2.16789e-07 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78188 | 0.78188 | 0.78188 | 0.0 | 78.84 Neigh | 0.031873 | 0.031873 | 0.031873 | 0.0 | 3.21 Comm | 0.039378 | 0.039378 | 0.039378 | 0.0 | 3.97 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.05 Other | | 0.1379 | | | 13.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450624 -16.700067 -16.700067 -71.810212 -11.41852 4.76287 -208.77499 -16.700067 0 450700 -16.700809 -16.700809 0.2052215 7.9199173 -4.7388082 -2.5654446 -16.700809 0 450800 -16.700812 -16.700812 0.10751852 -0.87404863 1.5228013 -0.32619708 -16.700812 0 450900 -16.700812 -16.700812 0.10065346 1.1009824 -0.32886299 -0.47015908 -16.700812 0 451000 -16.700812 -16.700812 -0.11087722 -0.078700385 -0.10173884 -0.15219245 -16.700812 0 451034 -16.700812 -16.700812 8.972059e-05 0.00094711337 0.00095087727 -0.0016288289 -16.700812 0 Loop time of 1.39837 on 1 procs for 410 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 = -16.7000671478 -16.7008124682 -16.7008124682 Force two-norm initial, final = 0.13096 1.67755e-06 Force max component initial, final = 0.122951 9.59321e-07 Final line search alpha, max atom move = 1 9.59321e-07 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0746 | 1.0746 | 1.0746 | 0.0 | 76.84 Neigh | 0.095584 | 0.095584 | 0.095584 | 0.0 | 6.84 Comm | 0.026993 | 0.026993 | 0.026993 | 0.0 | 1.93 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.03 Other | | 0.2006 | | | 14.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451034 -16.706481 -16.706481 -47.248278 -20.785839 14.719645 -135.67864 -16.706481 0 451100 -16.706788 -16.706788 -2.9674819 4.3623742 -0.1759882 -13.088832 -16.706788 0 451200 -16.706794 -16.706794 -0.21372997 0.35536286 -0.92207362 -0.074479134 -16.706794 0 451300 -16.706795 -16.706795 -0.01065165 0.2074861 -0.40270125 0.1632602 -16.706795 0 451400 -16.706795 -16.706795 0.026216233 0.02382638 0.027381245 0.027441074 -16.706795 0 451500 -16.706795 -16.706795 0.0012789533 0.0012768429 0.0024560231 0.00010399376 -16.706795 0 451600 -16.706795 -16.706795 3.778364e-06 -2.6832062e-05 2.656804e-05 1.1599114e-05 -16.706795 0 451700 -16.706795 -16.706795 9.3817393e-11 1.1138765e-08 -1.3337445e-08 2.4801322e-09 -16.706795 0 451779 -16.706795 -16.706795 3.004552e-09 3.2460101e-09 2.413795e-09 3.3538509e-09 -16.706795 0 Loop time of 1.94949 on 1 procs for 745 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 = -16.7064807614 -16.7067948968 -16.7067948968 Force two-norm initial, final = 0.0864984 3.99674e-12 Force max component initial, final = 0.0798722 1.97449e-12 Final line search alpha, max atom move = 1 1.97449e-12 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6866 | 1.6866 | 1.6866 | 0.0 | 86.51 Neigh | 0.012022 | 0.012022 | 0.012022 | 0.0 | 0.62 Comm | 0.049005 | 0.049005 | 0.049005 | 0.0 | 2.51 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 0.05 Other | | 0.2007 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63202 ave 63202 max 63202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63202 Ave neighs/atom = 544.845 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451779 -16.708518 -16.708518 -15.111481 -29.929102 24.504097 -39.909438 -16.708518 0 451800 -16.708542 -16.708542 -1.2581805 -1.7227921 -1.0808102 -0.97093905 -16.708542 0 451900 -16.708545 -16.708545 -0.010646373 0.008620352 0.013609821 -0.054169291 -16.708545 0 452000 -16.708545 -16.708545 -0.0037587007 -0.0013407085 -0.000299623 -0.0096357706 -16.708545 0 452100 -16.708545 -16.708545 0.002794604 0.00074513604 0.0029208471 0.0047178287 -16.708545 0 452171 -16.708545 -16.708545 -1.5637744e-05 -4.0017536e-05 -3.6000479e-05 2.9104781e-05 -16.708545 0 Loop time of 1.12129 on 1 procs for 392 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 = -16.7085179494 -16.7085451613 -16.7085451613 Force two-norm initial, final = 0.0338599 1.06816e-07 Force max component initial, final = 0.0234885 2.35522e-08 Final line search alpha, max atom move = 0.5 1.17761e-08 Iterations, force evaluations = 392 783 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98666 | 0.98666 | 0.98666 | 0.0 | 87.99 Neigh | 0.003984 | 0.003984 | 0.003984 | 0.0 | 0.36 Comm | 0.025818 | 0.025818 | 0.025818 | 0.0 | 2.30 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.05 Other | | 0.1041 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63210 ave 63210 max 63210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63210 Ave neighs/atom = 544.914 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 : 452171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452171 -16.706003 -16.706003 19.7474 -37.489087 34.815256 61.916033 -16.706003 0 452200 -16.706062 -16.706062 -6.6790762 -1.0047186 -3.3773169 -15.655193 -16.706062 0 452300 -16.706066 -16.706066 0.022411578 -0.032075158 0.061190445 0.038119448 -16.706066 0 452400 -16.706066 -16.706066 0.00040682519 -0.00043766946 0.0012595328 0.00039861228 -16.706066 0 452500 -16.706066 -16.706066 0.00010655549 -1.9747977e-05 0.0001270218 0.00021239266 -16.706066 0 452537 -16.706066 -16.706066 4.5274511e-07 7.8683072e-07 8.5441072e-07 -2.8300612e-07 -16.706066 0 Loop time of 0.94423 on 1 procs for 366 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7060027826 -16.7060659725 -16.7060659725 Force two-norm initial, final = 0.0491979 2.39168e-09 Force max component initial, final = 0.0364377 5.09736e-10 Final line search alpha, max atom move = 0.5 2.54868e-10 Iterations, force evaluations = 366 731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80369 | 0.80369 | 0.80369 | 0.0 | 85.12 Neigh | 0.0051758 | 0.0051758 | 0.0051758 | 0.0 | 0.55 Comm | 0.039277 | 0.039277 | 0.039277 | 0.0 | 4.16 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.05 Other | | 0.09552 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 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 : 452537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452537 -16.700073 -16.700073 48.468645 -40.356133 41.367397 144.39467 -16.700073 0 452600 -16.700383 -16.700383 -1.3871522 0.90847898 -4.1095438 -0.96039186 -16.700383 0 452700 -16.700389 -16.700389 -0.022404631 0.2234823 -0.31084704 0.020150855 -16.700389 0 452800 -16.700389 -16.700389 0.27124063 0.22032215 0.24352938 0.34987037 -16.700389 0 452900 -16.700389 -16.700389 0.0050818666 -0.037418331 0.04140293 0.011261001 -16.700389 0 453000 -16.700389 -16.700389 0.003848252 0.0044343281 0.0049946519 0.0021157759 -16.700389 0 453100 -16.700389 -16.700389 -5.2532703e-05 -5.9844752e-05 -7.7537497e-05 -2.021586e-05 -16.700389 0 453200 -16.700389 -16.700389 1.2708341e-05 1.3454144e-05 3.0679005e-05 -6.0081265e-06 -16.700389 0 453243 -16.700389 -16.700389 4.0183767e-09 -1.3304226e-08 2.8143783e-08 -2.7844274e-09 -16.700389 0 Loop time of 1.48979 on 1 procs for 706 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 = -16.700073322 -16.7003892595 -16.7003892595 Force two-norm initial, final = 0.0968752 1.02163e-09 Force max component initial, final = 0.0849843 1.74422e-10 Final line search alpha, max atom move = 0.5 8.72111e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2444 | 1.2444 | 1.2444 | 0.0 | 83.53 Neigh | 0.048377 | 0.048377 | 0.048377 | 0.0 | 3.25 Comm | 0.046417 | 0.046417 | 0.046417 | 0.0 | 3.12 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.02 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.06 Other | | 0.1494 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 453243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453243 -16.69244 -16.69244 67.303594 -38.167153 43.045309 197.03263 -16.69244 0 453300 -16.692976 -16.692976 8.5189199 0.25824236 30.359476 -5.0609584 -16.692976 0 453400 -16.692987 -16.692987 0.47416909 1.3601918 1.2993177 -1.2370022 -16.692987 0 453500 -16.692987 -16.692987 -0.044509708 0.47987104 -0.38827968 -0.22512049 -16.692987 0 453600 -16.692987 -16.692987 0.00062923398 0.016184582 -0.0086793803 -0.0056174998 -16.692987 0 453700 -16.692987 -16.692987 0.00010686447 0.00028678944 0.00035521374 -0.00032140977 -16.692987 0 453800 -16.692987 -16.692987 -0.00010915907 -0.00010326943 -0.00010804917 -0.0001161586 -16.692987 0 453900 -16.692987 -16.692987 3.7739726e-06 -3.2880644e-06 -1.4003802e-06 1.6010362e-05 -16.692987 0 454000 -16.692987 -16.692987 -8.9528095e-07 -1.2608032e-06 -1.1492104e-06 -2.7582924e-07 -16.692987 0 454100 -16.692987 -16.692987 -1.6469923e-09 -4.5158519e-09 -2.630197e-09 2.205072e-09 -16.692987 0 454128 -16.692987 -16.692987 1.1744946e-09 2.7355879e-10 1.8650542e-10 3.0634196e-09 -16.692987 0 Loop time of 2.25109 on 1 procs for 885 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6924399505 -16.6929874229 -16.6929874229 Force two-norm initial, final = 0.128 2.71969e-12 Force max component initial, final = 0.115991 1.80328e-12 Final line search alpha, max atom move = 1 1.80328e-12 Iterations, force evaluations = 885 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9242 | 1.9242 | 1.9242 | 0.0 | 85.48 Neigh | 0.0061119 | 0.0061119 | 0.0061119 | 0.0 | 0.27 Comm | 0.094504 | 0.094504 | 0.094504 | 0.0 | 4.20 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.0010538 | 0.0010538 | 0.0010538 | 0.0 | 0.05 Other | | 0.225 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 454128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454128 -16.684485 -16.684485 71.815773 -36.15797 40.562125 211.04316 -16.684485 0 454200 -16.685101 -16.685101 -5.2392848 -15.726564 -2.740645 2.7493541 -16.685101 0 454300 -16.685107 -16.685107 -0.23403563 -0.65777729 0.19065914 -0.23498875 -16.685107 0 454400 -16.685107 -16.685107 -0.0043317799 -0.0003713869 0.0037509794 -0.016374932 -16.685107 0 454500 -16.685107 -16.685107 -0.0012209476 0.0032428695 -0.0043993442 -0.002506368 -16.685107 0 454571 -16.685107 -16.685107 0.0028363652 0.0024203565 0.0022207913 0.0038679479 -16.685107 0 Loop time of 1.13231 on 1 procs for 443 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6844848219 -16.6851074186 -16.6851074186 Force two-norm initial, final = 0.136091 3.1293e-06 Force max component initial, final = 0.124278 2.27761e-06 Final line search alpha, max atom move = 1 2.27761e-06 Iterations, force evaluations = 443 885 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99297 | 0.99297 | 0.99297 | 0.0 | 87.69 Neigh | 0.012892 | 0.012892 | 0.012892 | 0.0 | 1.14 Comm | 0.026191 | 0.026191 | 0.026191 | 0.0 | 2.31 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.05 Other | | 0.09962 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 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 : 454571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454571 -16.677061 -16.677061 69.480894 -32.219371 35.521774 205.14028 -16.677061 0 454600 -16.677584 -16.677584 4.2099131 10.638678 2.8824436 -0.89138232 -16.677584 0 454700 -16.677633 -16.677633 0.57514745 2.1753674 -0.73197369 0.28204864 -16.677633 0 454800 -16.677633 -16.677633 -0.00059784671 -0.0023605843 -0.0027627712 0.0033298154 -16.677633 0 454900 -16.677633 -16.677633 -1.8664323e-05 4.509845e-05 1.9641635e-05 -0.00012073306 -16.677633 0 454917 -16.677633 -16.677633 -5.8860088e-06 -1.761311e-05 2.0899093e-05 -2.0944009e-05 -16.677633 0 Loop time of 0.531964 on 1 procs for 346 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6770611338 -16.6776328265 -16.6776328265 Force two-norm initial, final = 0.131394 7.15382e-08 Force max component initial, final = 0.120844 1.50391e-08 Final line search alpha, max atom move = 0.5 7.51955e-09 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44466 | 0.44466 | 0.44466 | 0.0 | 83.59 Neigh | 0.010229 | 0.010229 | 0.010229 | 0.0 | 1.92 Comm | 0.019864 | 0.019864 | 0.019864 | 0.0 | 3.73 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.07 Other | | 0.05674 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63090 ave 63090 max 63090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63090 Ave neighs/atom = 543.879 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 : 454917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454917 -16.670616 -16.670616 60.86979 -26.895926 29.874434 179.63086 -16.670616 0 455000 -16.671059 -16.671059 -0.99936237 -0.26227659 -1.2664193 -1.4693912 -16.671059 0 455100 -16.671061 -16.671061 0.069593481 0.23060507 -0.0032243691 -0.018600259 -16.671061 0 455200 -16.671061 -16.671061 0.02878587 0.043141026 0.041641949 0.0015746342 -16.671061 0 455284 -16.671061 -16.671061 3.3722371e-06 0.0002193302 0.00036207849 -0.00057129198 -16.671061 0 Loop time of 0.950955 on 1 procs for 367 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 = -16.670616342 -16.6710605359 -16.6710605359 Force two-norm initial, final = 0.114881 2.35473e-06 Force max component initial, final = 0.105852 6.44077e-07 Final line search alpha, max atom move = 0.5 3.22038e-07 Iterations, force evaluations = 367 733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75952 | 0.75952 | 0.75952 | 0.0 | 79.87 Neigh | 0.019061 | 0.019061 | 0.019061 | 0.0 | 2.00 Comm | 0.022935 | 0.022935 | 0.022935 | 0.0 | 2.41 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.05 Other | | 0.1489 | | | 15.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63018 ave 63018 max 63018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63018 Ave neighs/atom = 543.259 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455284 -16.665364 -16.665364 50.200506 -21.225601 23.633112 148.19401 -16.665364 0 455300 -16.665626 -16.665626 8.0068254 17.510359 -5.7120461 12.222163 -16.665626 0 455400 -16.665667 -16.665667 -0.088829921 -0.059639382 -0.12119354 -0.085656839 -16.665667 0 455500 -16.665667 -16.665667 -0.015476842 -0.022997459 -0.0055381616 -0.017894904 -16.665667 0 455600 -16.665667 -16.665667 0.0041073067 0.0052141293 0.0039432607 0.00316453 -16.665667 0 455664 -16.665667 -16.665667 -0.00043220733 -0.00018182174 -0.00049827526 -0.000616525 -16.665667 0 Loop time of 0.818934 on 1 procs for 380 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 = -16.6653638458 -16.6656666986 -16.6656666986 Force two-norm initial, final = 0.0945366 4.80427e-07 Force max component initial, final = 0.0873542 3.63409e-07 Final line search alpha, max atom move = 1 3.63409e-07 Iterations, force evaluations = 380 759 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72203 | 0.72203 | 0.72203 | 0.0 | 88.17 Neigh | 0.011733 | 0.011733 | 0.011733 | 0.0 | 1.43 Comm | 0.022141 | 0.022141 | 0.022141 | 0.0 | 2.70 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.05 Other | | 0.06249 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63066 ave 63066 max 63066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63066 Ave neighs/atom = 543.672 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 : 455664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455664 -16.661398 -16.661398 38.265938 -16.007366 17.777865 113.02731 -16.661398 0 455700 -16.661566 -16.661566 -9.0969529 -10.810134 -7.7616321 -8.7190922 -16.661566 0 455800 -16.661574 -16.661574 -0.044511081 -0.22864767 0.1369019 -0.041787475 -16.661574 0 455900 -16.661574 -16.661574 -0.0029421451 0.010585958 -0.0020193407 -0.017393053 -16.661574 0 456000 -16.661574 -16.661574 -2.9719096e-05 -4.3673971e-05 -4.1349656e-05 -4.1336603e-06 -16.661574 0 456100 -16.661574 -16.661574 2.0615604e-05 4.2015709e-05 4.0580013e-05 -2.074891e-05 -16.661574 0 456200 -16.661574 -16.661574 6.4687967e-07 8.1859708e-07 7.2851894e-07 3.9352298e-07 -16.661574 0 456300 -16.661574 -16.661574 1.6659182e-07 1.7386411e-07 1.70837e-07 1.5507435e-07 -16.661574 0 456400 -16.661574 -16.661574 -2.748538e-08 -2.7453485e-08 -3.5866798e-08 -1.9135857e-08 -16.661574 0 456404 -16.661574 -16.661574 3.4351405e-10 4.8693664e-10 -1.716505e-09 2.2601105e-09 -16.661574 0 Loop time of 1.44461 on 1 procs for 740 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 = -16.6613980876 -16.6615741365 -16.6615741365 Force two-norm initial, final = 0.0719856 3.01107e-12 Force max component initial, final = 0.0666422 1.33257e-12 Final line search alpha, max atom move = 1 1.33257e-12 Iterations, force evaluations = 740 1479 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2208 | 1.2208 | 1.2208 | 0.0 | 84.51 Neigh | 0.006532 | 0.006532 | 0.006532 | 0.0 | 0.45 Comm | 0.058276 | 0.058276 | 0.058276 | 0.0 | 4.03 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.02 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.06 Other | | 0.1579 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 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 : 456404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456404 -16.658766 -16.658766 23.550754 -12.402687 10.732012 72.322936 -16.658766 0 456500 -16.658843 -16.658843 0.27196975 0.53316044 0.62792341 -0.34517459 -16.658843 0 456600 -16.658843 -16.658843 -0.034443366 -0.012176142 -0.049988539 -0.041165417 -16.658843 0 456700 -16.658843 -16.658843 -0.0059313562 -0.0096844323 -0.0045556254 -0.003554011 -16.658843 0 456765 -16.658843 -16.658843 -7.8449215e-08 4.6786984e-06 -6.4478967e-06 1.5338507e-06 -16.658843 0 Loop time of 1.07437 on 1 procs for 361 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6587659021 -16.6588433481 -16.6588433481 Force two-norm initial, final = 0.0463419 3.35232e-08 Force max component initial, final = 0.0426511 6.85085e-09 Final line search alpha, max atom move = 0.5 3.42542e-09 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94058 | 0.94058 | 0.94058 | 0.0 | 87.55 Neigh | 0.0057011 | 0.0057011 | 0.0057011 | 0.0 | 0.53 Comm | 0.037594 | 0.037594 | 0.037594 | 0.0 | 3.50 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.05 Other | | 0.08989 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63026 ave 63026 max 63026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63026 Ave neighs/atom = 543.328 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456765 -16.657479 -16.657479 11.567203 -5.1868062 5.2129209 34.675494 -16.657479 0 456800 -16.657497 -16.657497 -3.0818061 -1.5014467 -3.7578908 -3.9860808 -16.657497 0 456900 -16.657497 -16.657497 0.50120885 0.75431148 0.39251333 0.35680175 -16.657497 0 457000 -16.657497 -16.657497 -0.03696621 -0.019859499 -0.059977782 -0.031061349 -16.657497 0 457100 -16.657497 -16.657497 0.019949943 0.022226418 0.017779062 0.019844349 -16.657497 0 457200 -16.657497 -16.657497 9.202268e-05 0.00015706717 -0.00042276288 0.00054176375 -16.657497 0 457300 -16.657497 -16.657497 1.8144508e-06 -2.8879314e-06 7.2588252e-06 1.0724585e-06 -16.657497 0 457400 -16.657497 -16.657497 8.0849247e-08 5.3673726e-08 2.9056769e-08 1.5981724e-07 -16.657497 0 457403 -16.657497 -16.657497 -2.1183751e-08 -3.6490588e-08 -6.8486645e-09 -2.0212001e-08 -16.657497 0 Loop time of 1.0968 on 1 procs for 638 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 = -16.6574786538 -16.6574974725 -16.6574974725 Force two-norm initial, final = 0.0222289 2.58927e-11 Force max component initial, final = 0.0204519 2.1524e-11 Final line search alpha, max atom move = 1 2.1524e-11 Iterations, force evaluations = 638 1275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91996 | 0.91996 | 0.91996 | 0.0 | 83.88 Neigh | 0.0049999 | 0.0049999 | 0.0049999 | 0.0 | 0.46 Comm | 0.050573 | 0.050573 | 0.050573 | 0.0 | 4.61 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.07 Other | | 0.1204 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457403 -16.657528 -16.657528 -0.17836044 0.067009193 -0.071945568 -0.53014494 -16.657528 0 457500 -16.657528 -16.657528 0.00075239212 -0.0027303783 -0.0030895273 0.008077082 -16.657528 0 457600 -16.657528 -16.657528 2.9828912e-09 -1.9673926e-08 -1.2868733e-08 4.1491333e-08 -16.657528 0 457700 -16.657528 -16.657528 -2.783189e-10 9.2006795e-12 3.9959556e-11 -8.8411695e-10 -16.657528 0 457730 -16.657528 -16.657528 4.542451e-10 3.3075357e-10 3.5474186e-10 6.7723988e-10 -16.657528 0 Loop time of 0.619178 on 1 procs for 327 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 = -16.6575278248 -16.6575278278 -16.6575278278 Force two-norm initial, final = 0.000329523 5.89203e-13 Force max component initial, final = 0.000312704 3.99468e-13 Final line search alpha, max atom move = 1 3.99468e-13 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54917 | 0.54917 | 0.54917 | 0.0 | 88.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01766 | 0.01766 | 0.01766 | 0.0 | 2.85 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.06 Other | | 0.05192 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 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 : 457730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457730 -16.658921 -16.658921 -11.862433 5.3455193 -5.4089882 -35.52383 -16.658921 0 457800 -16.65894 -16.65894 0.0084827664 -0.32309153 0.073806807 0.27473302 -16.65894 0 457900 -16.65894 -16.65894 -0.04247675 -0.13039427 -0.08444592 0.087409938 -16.65894 0 458000 -16.65894 -16.65894 0.057544185 0.036072686 0.014697526 0.12186234 -16.65894 0 458100 -16.65894 -16.65894 -8.1317215e-05 -9.7150011e-05 -5.6159195e-05 -9.0642441e-05 -16.65894 0 458138 -16.65894 -16.65894 3.4994098e-07 -2.6520189e-05 2.0556991e-05 7.0130206e-06 -16.65894 0 Loop time of 1.13385 on 1 procs for 408 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6589206648 -16.6589403271 -16.6589403271 Force two-norm initial, final = 0.0227116 1.27195e-07 Force max component initial, final = 0.0209536 2.72644e-08 Final line search alpha, max atom move = 0.5 1.36322e-08 Iterations, force evaluations = 408 815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99764 | 0.99764 | 0.99764 | 0.0 | 87.99 Neigh | 0.005163 | 0.005163 | 0.005163 | 0.0 | 0.46 Comm | 0.056787 | 0.056787 | 0.056787 | 0.0 | 5.01 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.05 Other | | 0.07365 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458138 -16.661652 -16.661652 -23.343463 12.130886 -10.689212 -71.472064 -16.661652 0 458200 -16.661728 -16.661728 -0.083037204 0.33296295 -1.2045138 0.62243923 -16.661728 0 458300 -16.661729 -16.661729 -0.36235716 0.027957771 -0.43257586 -0.68245339 -16.661729 0 458400 -16.661729 -16.661729 -0.038076589 -0.065207211 0.039576798 -0.088599353 -16.661729 0 458500 -16.661729 -16.661729 -0.032035893 0.024983304 -0.10402726 -0.017063722 -16.661729 0 458600 -16.661729 -16.661729 -0.0011019077 0.00013568377 0.00031115717 -0.0037525641 -16.661729 0 458700 -16.661729 -16.661729 -0.00046466107 -0.0006055732 -0.00055571194 -0.00023269808 -16.661729 0 458800 -16.661729 -16.661729 -3.7510925e-05 -0.00010972422 -2.8385446e-05 2.5576889e-05 -16.661729 0 458900 -16.661729 -16.661729 2.073226e-06 2.5945258e-06 1.951724e-06 1.6734281e-06 -16.661729 0 458987 -16.661729 -16.661729 -1.7818754e-08 1.1777405e-08 1.0335023e-08 -7.556869e-08 -16.661729 0 Loop time of 2.2708 on 1 procs for 849 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 = -16.6616515021 -16.661728618 -16.661728618 Force two-norm initial, final = 0.0456565 4.58194e-11 Force max component initial, final = 0.0421547 4.45714e-11 Final line search alpha, max atom move = 1 4.45714e-11 Iterations, force evaluations = 849 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9044 | 1.9044 | 1.9044 | 0.0 | 83.86 Neigh | 0.0077558 | 0.0077558 | 0.0077558 | 0.0 | 0.34 Comm | 0.12193 | 0.12193 | 0.12193 | 0.0 | 5.37 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.0011692 | 0.0011692 | 0.0011692 | 0.0 | 0.05 Other | | 0.2354 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 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 : 458987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458987 -16.665703 -16.665703 -34.91532 14.70894 -15.355999 -104.0989 -16.665703 0 459000 -16.665841 -16.665841 -6.2226179 -2.655838 -2.9011638 -13.110852 -16.665841 0 459100 -16.665871 -16.665871 1.9973823 2.1884133 1.9340354 1.8696983 -16.665871 0 459200 -16.665871 -16.665871 -0.14415276 0.54729509 -0.051677077 -0.9280763 -16.665871 0 459300 -16.665872 -16.665872 -0.1229132 -0.033544073 -0.38371442 0.048518878 -16.665872 0 459400 -16.665872 -16.665872 -0.0075089776 -0.0011627335 0.00122794 -0.022592139 -16.665872 0 459464 -16.665872 -16.665872 -0.0023471759 -0.00092184166 -0.0012996805 -0.0048200056 -16.665872 0 Loop time of 1.26432 on 1 procs for 477 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 = -16.6657034976 -16.6658715388 -16.6658715388 Force two-norm initial, final = 0.066274 3.00094e-06 Force max component initial, final = 0.06139 2.84252e-06 Final line search alpha, max atom move = 1 2.84252e-06 Iterations, force evaluations = 477 953 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0254 | 1.0254 | 1.0254 | 0.0 | 81.11 Neigh | 0.0099542 | 0.0099542 | 0.0099542 | 0.0 | 0.79 Comm | 0.066497 | 0.066497 | 0.066497 | 0.0 | 5.26 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.05 Other | | 0.1616 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62978 ave 62978 max 62978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62978 Ave neighs/atom = 542.914 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 : 459464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459464 -16.671034 -16.671034 -44.457722 20.248246 -19.707671 -133.91374 -16.671034 0 459500 -16.671298 -16.671298 -0.63185749 -1.4972226 -6.4323245 6.0339747 -16.671298 0 459600 -16.671317 -16.671317 0.11279157 -0.90627452 -0.51386455 1.7585138 -16.671317 0 459700 -16.671317 -16.671317 0.0069457322 -0.24332098 -0.026043277 0.29020145 -16.671317 0 459800 -16.671317 -16.671317 0.00095218174 -0.12052955 0.011328984 0.11205711 -16.671317 0 459900 -16.671317 -16.671317 -0.0011182984 -0.013892287 -0.0001997821 0.010737174 -16.671317 0 459905 -16.671317 -16.671317 2.6843152e-05 0.00032436693 -0.00088427893 0.00064044146 -16.671317 0 Loop time of 1.49407 on 1 procs for 441 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 = -16.6710336145 -16.6713174347 -16.6713174347 Force two-norm initial, final = 0.0853874 1.0241e-06 Force max component initial, final = 0.0789566 5.21259e-07 Final line search alpha, max atom move = 1 5.21259e-07 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2166 | 1.2166 | 1.2166 | 0.0 | 81.43 Neigh | 0.029277 | 0.029277 | 0.029277 | 0.0 | 1.96 Comm | 0.091707 | 0.091707 | 0.091707 | 0.0 | 6.14 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.04 Other | | 0.1558 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 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 : 459905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459905 -16.677522 -16.677522 -54.334519 23.477451 -26.201878 -160.27913 -16.677522 0 460000 -16.677933 -16.677933 0.19847632 -4.8216684 5.7951319 -0.37803448 -16.677933 0 460100 -16.677934 -16.677934 -0.50305249 -0.39471201 -1.7671833 0.65273785 -16.677934 0 460200 -16.677934 -16.677934 -0.11769223 0.023568627 -0.14492821 -0.23171711 -16.677934 0 460300 -16.677934 -16.677934 0.001706515 0.0028687064 0.0034519197 -0.0012010811 -16.677934 0 460400 -16.677934 -16.677934 -0.00052213938 -0.00039424577 -0.00043640467 -0.00073576771 -16.677934 0 460500 -16.677934 -16.677934 1.1382153e-06 3.6835661e-05 -1.4330621e-06 -3.1987953e-05 -16.677934 0 460600 -16.677934 -16.677934 1.2269269e-06 4.3273618e-07 1.8433209e-06 1.4047235e-06 -16.677934 0 460611 -16.677934 -16.677934 -1.1023913e-09 -1.3402221e-09 -6.6095078e-09 4.6425559e-09 -16.677934 0 Loop time of 1.39484 on 1 procs for 706 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 = -16.6775217913 -16.6779340935 -16.6779340935 Force two-norm initial, final = 0.102352 1.45068e-10 Force max component initial, final = 0.0944778 3.09489e-11 Final line search alpha, max atom move = 0.5 1.54745e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.138 | 1.138 | 1.138 | 0.0 | 81.59 Neigh | 0.054242 | 0.054242 | 0.054242 | 0.0 | 3.89 Comm | 0.070251 | 0.070251 | 0.070251 | 0.0 | 5.04 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.06 Other | | 0.1314 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63026 ave 63026 max 63026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63026 Ave neighs/atom = 543.328 Neighbor list builds = 19 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460611 -16.684922 -16.684922 -60.586731 27.815008 -30.848056 -178.72714 -16.684922 0 460700 -16.685445 -16.685445 -0.27985963 3.6508989 -4.1464688 -0.34400896 -16.685445 0 460800 -16.685446 -16.685446 -0.2325323 -0.56890671 0.12086421 -0.2495544 -16.685446 0 460900 -16.685446 -16.685446 0.0058871177 0.016079395 0.014365859 -0.012783901 -16.685446 0 460966 -16.685446 -16.685446 -1.0846239e-05 -5.6222531e-05 2.362437e-05 5.9443221e-08 -16.685446 0 Loop time of 0.612042 on 1 procs for 355 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 = -16.6849218384 -16.6854464418 -16.6854464418 Force two-norm initial, final = 0.114453 3.91416e-07 Force max component initial, final = 0.10532 8.43631e-08 Final line search alpha, max atom move = 0.5 4.21816e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51332 | 0.51332 | 0.51332 | 0.0 | 83.87 Neigh | 0.016493 | 0.016493 | 0.016493 | 0.0 | 2.69 Comm | 0.02225 | 0.02225 | 0.02225 | 0.0 | 3.64 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.07 Other | | 0.05943 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 Neighbor list builds = 15 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 : 460966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460966 -16.692779 -16.692779 -62.565292 31.138341 -34.787972 -184.04625 -16.692779 0 461000 -16.693315 -16.693315 3.212988 -2.0542028 11.300943 0.39222327 -16.693315 0 461100 -16.693345 -16.693345 0.1337226 0.17496823 0.03100683 0.19519275 -16.693345 0 461200 -16.693345 -16.693345 -0.0050125677 -0.0040421496 -0.004352781 -0.0066427726 -16.693345 0 461278 -16.693345 -16.693345 -0.00069525998 -0.00042174156 -0.00083285819 -0.0008311802 -16.693345 0 Loop time of 0.970781 on 1 procs for 312 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 = -16.692779364 -16.693344668 -16.693344668 Force two-norm initial, final = 0.118492 9.52991e-07 Force max component initial, final = 0.108417 4.90486e-07 Final line search alpha, max atom move = 1 4.90486e-07 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86413 | 0.86413 | 0.86413 | 0.0 | 89.01 Neigh | 0.004945 | 0.004945 | 0.004945 | 0.0 | 0.51 Comm | 0.018914 | 0.018914 | 0.018914 | 0.0 | 1.95 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.04 Other | | 0.08232 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63058 ave 63058 max 63058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63058 Ave neighs/atom = 543.603 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461278 -16.700239 -16.700239 -58.119209 33.643277 -37.208329 -170.79257 -16.700239 0 461300 -16.700685 -16.700685 2.5652842 6.3115819 3.042827 -1.6585562 -16.700685 0 461400 -16.700734 -16.700734 0.88945736 1.3556452 1.319352 -0.0066250637 -16.700734 0 461500 -16.700735 -16.700735 -0.29227931 0.16399095 -1.654312 0.61348316 -16.700735 0 461600 -16.700735 -16.700735 0.20960432 -0.18527637 0.62281139 0.19127794 -16.700735 0 461700 -16.700735 -16.700735 0.0076789643 -0.0097986648 0.024084082 0.0087514751 -16.700735 0 461800 -16.700735 -16.700735 0.013823173 0.0078049733 0.029591148 0.0040733987 -16.700735 0 461900 -16.700735 -16.700735 -0.0037084295 -0.0023211181 -0.0082396786 -0.00056449182 -16.700735 0 461917 -16.700735 -16.700735 -0.00089520496 0.00036701526 -0.0045322271 0.001479597 -16.700735 0 Loop time of 1.98107 on 1 procs for 639 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 = -16.7002392439 -16.7007353117 -16.7007353117 Force two-norm initial, final = 0.111051 2.99469e-06 Force max component initial, final = 0.100575 2.66833e-06 Final line search alpha, max atom move = 1 2.66833e-06 Iterations, force evaluations = 639 1277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6774 | 1.6774 | 1.6774 | 0.0 | 84.67 Neigh | 0.034043 | 0.034043 | 0.034043 | 0.0 | 1.72 Comm | 0.089715 | 0.089715 | 0.089715 | 0.0 | 4.53 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.04 Other | | 0.1788 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 461917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461917 -16.706061 -16.706061 -44.468692 34.480257 -37.202167 -130.68417 -16.706061 0 462000 -16.706347 -16.706347 -0.38214856 -0.64773635 -0.14797576 -0.35073358 -16.706347 0 462100 -16.706351 -16.706351 -0.048823971 -0.039201969 -0.048553197 -0.058716747 -16.706351 0 462200 -16.706351 -16.706351 -0.0022857635 0.0070831194 6.3284317e-05 -0.014003694 -16.706351 0 462272 -16.706351 -16.706351 -1.0613407e-07 2.7671708e-06 -2.0748141e-06 -1.010759e-06 -16.706351 0 Loop time of 0.861762 on 1 procs for 355 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7060606264 -16.706350526 -16.706350526 Force two-norm initial, final = 0.0872471 4.51387e-08 Force max component initial, final = 0.076932 1.19065e-08 Final line search alpha, max atom move = 0.5 5.95324e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71543 | 0.71543 | 0.71543 | 0.0 | 83.02 Neigh | 0.016179 | 0.016179 | 0.016179 | 0.0 | 1.88 Comm | 0.038346 | 0.038346 | 0.038346 | 0.0 | 4.45 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.06 Other | | 0.09123 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63114 ave 63114 max 63114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63114 Ave neighs/atom = 544.086 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462272 -16.708672 -16.708672 -18.773932 34.384953 -33.111874 -57.594875 -16.708672 0 462300 -16.708727 -16.708727 0.25708241 -2.8180988 0.36123223 3.2281138 -16.708727 0 462400 -16.70873 -16.70873 0.16676204 0.57783114 -0.27191375 0.19436874 -16.70873 0 462500 -16.70873 -16.70873 0.15403471 0.24497286 0.13534874 0.081782533 -16.70873 0 462600 -16.70873 -16.70873 0.0073342079 0.060712597 -0.042413703 0.0037037301 -16.70873 0 462700 -16.70873 -16.70873 0.0035648177 0.017956924 -0.012972268 0.0057097966 -16.70873 0 462800 -16.70873 -16.70873 -0.00029852401 -0.00029400357 -0.00016618201 -0.00043538645 -16.70873 0 462822 -16.70873 -16.70873 0.00039300009 0.0014681607 -0.0004655629 0.00017640248 -16.70873 0 Loop time of 1.28786 on 1 procs for 550 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 = -16.7086724379 -16.7087299284 -16.7087299284 Force two-norm initial, final = 0.0457897 9.19569e-07 Force max component initial, final = 0.0338976 8.63881e-07 Final line search alpha, max atom move = 1 8.63881e-07 Iterations, force evaluations = 550 1099 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0943 | 1.0943 | 1.0943 | 0.0 | 84.97 Neigh | 0.0072293 | 0.0072293 | 0.0072293 | 0.0 | 0.56 Comm | 0.04693 | 0.04693 | 0.04693 | 0.0 | 3.64 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.05 Other | | 0.1386 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 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 : 462822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462822 -16.706819 -16.706819 16.03488 30.575591 -25.979962 43.509011 -16.706819 0 462900 -16.70685 -16.70685 0.0094760919 -0.082468762 0.12860568 -0.017708642 -16.70685 0 463000 -16.70685 -16.70685 -0.014655698 -0.031364061 0.0054062286 -0.018009263 -16.70685 0 463100 -16.70685 -16.70685 -0.012824445 0.0081209877 -0.02884072 -0.017753602 -16.70685 0 463200 -16.70685 -16.70685 0.0034050553 0.0036161845 0.00097237381 0.0056266076 -16.70685 0 463300 -16.70685 -16.70685 1.3812983e-05 1.5893983e-06 3.591624e-06 3.6257927e-05 -16.70685 0 463400 -16.70685 -16.70685 3.1537002e-07 1.024083e-07 3.3160314e-07 5.1209862e-07 -16.70685 0 463500 -16.70685 -16.70685 -6.0459133e-09 -9.8251737e-09 -4.7705127e-09 -3.5420536e-09 -16.70685 0 463519 -16.70685 -16.70685 -6.5149398e-10 -4.7577041e-10 -9.5302952e-10 -5.25682e-10 -16.70685 0 Loop time of 1.23822 on 1 procs for 697 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 = -16.7068189205 -16.7068498354 -16.7068498354 Force two-norm initial, final = 0.0361149 8.97016e-13 Force max component initial, final = 0.025605 5.60947e-13 Final line search alpha, max atom move = 1 5.60947e-13 Iterations, force evaluations = 697 1393 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0182 | 1.0182 | 1.0182 | 0.0 | 82.23 Neigh | 0.0018899 | 0.0018899 | 0.0018899 | 0.0 | 0.15 Comm | 0.043386 | 0.043386 | 0.043386 | 0.0 | 3.50 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 0.07 Other | | 0.1737 | | | 14.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 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 : 463519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463519 -16.700399 -16.700399 54.654807 24.348855 -14.922616 154.53818 -16.700399 0 463600 -16.700749 -16.700749 0.21925555 3.3353389 -4.2296655 1.5520933 -16.700749 0 463700 -16.70075 -16.70075 0.0063348929 0.46848348 0.052185019 -0.50166382 -16.70075 0 463800 -16.70075 -16.70075 0.0097474684 -0.099955032 0.17997693 -0.050779495 -16.70075 0 463900 -16.70075 -16.70075 0.019521255 0.019768422 0.019108618 0.019686726 -16.70075 0 464000 -16.70075 -16.70075 -0.0023421482 -0.0027139331 -0.0078466738 0.0035341623 -16.70075 0 464060 -16.70075 -16.70075 0.0065905876 0.0092056903 0.0073100636 0.0032560088 -16.70075 0 Loop time of 1.40909 on 1 procs for 541 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 = -16.7003988217 -16.7007501386 -16.7007501386 Force two-norm initial, final = 0.0983877 7.77741e-06 Force max component initial, final = 0.0909522 5.4194e-06 Final line search alpha, max atom move = 1 5.4194e-06 Iterations, force evaluations = 541 1081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1793 | 1.1793 | 1.1793 | 0.0 | 83.69 Neigh | 0.041681 | 0.041681 | 0.041681 | 0.0 | 2.96 Comm | 0.064823 | 0.064823 | 0.064823 | 0.0 | 4.60 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.05 Other | | 0.1224 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 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 : 464060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464060 -16.690675 -16.690675 84.586541 14.06035 -5.0319777 244.73125 -16.690675 0 464100 -16.691484 -16.691484 -0.3876816 10.761888 3.6317069 -15.55664 -16.691484 0 464200 -16.691517 -16.691517 -0.14033486 -0.46681199 0.21247877 -0.16667136 -16.691517 0 464300 -16.691518 -16.691518 -0.0082219414 0.035106424 0.049810474 -0.10958272 -16.691518 0 464400 -16.691518 -16.691518 0.0019206554 0.0017371022 0.021997775 -0.017972911 -16.691518 0 464500 -16.691518 -16.691518 -0.0002222816 -0.0002079157 -0.00029356748 -0.00016536163 -16.691518 0 464600 -16.691518 -16.691518 4.1905049e-07 7.0882864e-07 4.9331682e-07 5.5006001e-08 -16.691518 0 464700 -16.691518 -16.691518 -1.1113243e-08 -9.1531429e-08 9.4307427e-09 4.8760957e-08 -16.691518 0 464732 -16.691518 -16.691518 -2.2264161e-09 6.0032592e-09 1.9210824e-09 -1.460359e-08 -16.691518 0 Loop time of 1.56731 on 1 procs for 672 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 = -16.6906749714 -16.6915176517 -16.6915176517 Force two-norm initial, final = 0.153767 1.15397e-11 Force max component initial, final = 0.144071 8.59627e-12 Final line search alpha, max atom move = 1 8.59627e-12 Iterations, force evaluations = 672 1343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2912 | 1.2912 | 1.2912 | 0.0 | 82.39 Neigh | 0.027979 | 0.027979 | 0.027979 | 0.0 | 1.79 Comm | 0.083246 | 0.083246 | 0.083246 | 0.0 | 5.31 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.05 Other | | 0.1639 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 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 : 464732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464732 -16.679465 -16.679465 101.17074 1.5384915 3.140678 298.83304 -16.679465 0 464800 -16.680658 -16.680658 0.82822921 0.75815996 -0.085683748 1.8122114 -16.680658 0 464900 -16.680671 -16.680671 -0.10679721 -0.094502257 -0.34159413 0.11570475 -16.680671 0 465000 -16.680671 -16.680671 0.028425074 0.035333991 0.035737375 0.014203856 -16.680671 0 465099 -16.680671 -16.680671 -3.2701232e-06 -3.4318944e-05 2.5139711e-05 -6.3113728e-07 -16.680671 0 Loop time of 1.27394 on 1 procs for 367 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 = -16.6794651557 -16.6806708727 -16.6806708727 Force two-norm initial, final = 0.187342 3.80621e-07 Force max component initial, final = 0.175989 8.49096e-08 Final line search alpha, max atom move = 0.5 4.24548e-08 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0006 | 1.0006 | 1.0006 | 0.0 | 78.54 Neigh | 0.038552 | 0.038552 | 0.038552 | 0.0 | 3.03 Comm | 0.048967 | 0.048967 | 0.048967 | 0.0 | 3.84 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.01 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.04 Other | | 0.1852 | | | 14.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63058 ave 63058 max 63058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63058 Ave neighs/atom = 543.603 Neighbor list builds = 21 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 : 465099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465099 -16.668188 -16.668188 107.26189 -5.2693339 7.385541 319.66946 -16.668188 0 465100 -16.668266 -16.668266 -75.591754 -85.664154 -79.693242 -61.417866 -16.668266 0 465200 -16.669515 -16.669515 -1.3456406 0.22059426 -0.49573102 -3.7617852 -16.669515 0 465300 -16.669516 -16.669516 -0.23469592 0.91455954 -0.14521408 -1.4734332 -16.669516 0 465400 -16.669517 -16.669517 -0.038502074 -0.5599492 0.12368275 0.32076023 -16.669517 0 465500 -16.669517 -16.669517 -0.0012920943 -0.013885843 -0.0021267157 0.012136276 -16.669517 0 465600 -16.669517 -16.669517 0.0024479877 0.0025864183 0.0024654109 0.0022921341 -16.669517 0 465689 -16.669517 -16.669517 -5.3181275e-06 -3.5695954e-05 3.3572827e-05 -1.3831255e-05 -16.669517 0 Loop time of 1.60718 on 1 procs for 590 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6681879577 -16.6695168207 -16.6695168207 Force two-norm initial, final = 0.20011 3.76248e-08 Force max component initial, final = 0.188349 2.10454e-08 Final line search alpha, max atom move = 1 2.10454e-08 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2974 | 1.2974 | 1.2974 | 0.0 | 80.72 Neigh | 0.05783 | 0.05783 | 0.05783 | 0.0 | 3.60 Comm | 0.08908 | 0.08908 | 0.08908 | 0.0 | 5.54 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.04 Other | | 0.162 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 Neighbor list builds = 27 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 : 465689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465689 -16.657668 -16.657668 102.31127 -12.664136 9.2030081 310.39495 -16.657668 0 465700 -16.658672 -16.658672 -13.998534 -12.293165 -16.174619 -13.527818 -16.658672 0 465800 -16.658905 -16.658905 0.53633479 0.38617064 0.42060999 0.80222374 -16.658905 0 465900 -16.658906 -16.658906 -0.15720732 -0.1718375 -0.26540977 -0.034374699 -16.658906 0 466000 -16.658906 -16.658906 -0.0015980334 -0.018787326 0.02310405 -0.0091108245 -16.658906 0 466100 -16.658906 -16.658906 0.0045309078 0.0037654184 0.0062960937 0.0035312113 -16.658906 0 466200 -16.658906 -16.658906 -7.5131814e-05 1.4820188e-05 -0.00016809934 -7.2116287e-05 -16.658906 0 466300 -16.658906 -16.658906 6.9536374e-05 6.8018434e-05 9.2536787e-05 4.8053902e-05 -16.658906 0 466400 -16.658906 -16.658906 -4.7137248e-09 -6.5483647e-09 5.2060373e-10 -8.1134134e-09 -16.658906 0 466401 -16.658906 -16.658906 -4.7137248e-09 -6.5483647e-09 5.2060373e-10 -8.1134134e-09 -16.658906 0 Loop time of 1.32342 on 1 procs for 712 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 = -16.657668162 -16.6589059061 -16.6589059061 Force two-norm initial, final = 0.194294 2.5396e-10 Force max component initial, final = 0.182979 5.59535e-11 Final line search alpha, max atom move = 0.5 2.79767e-11 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0732 | 1.0732 | 1.0732 | 0.0 | 81.10 Neigh | 0.02081 | 0.02081 | 0.02081 | 0.0 | 1.57 Comm | 0.041842 | 0.041842 | 0.041842 | 0.0 | 3.16 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.02 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.06 Other | | 0.1865 | | | 14.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466401 -16.65539 -16.65539 30.875054 7.2464072 -9.0353162 94.414072 -16.65539 0 466500 -16.655513 -16.655513 0.23433451 -1.1353614 0.22963231 1.6087326 -16.655513 0 466600 -16.655513 -16.655513 0.034502864 0.66152294 0.25284479 -0.81085913 -16.655513 0 466700 -16.655513 -16.655513 -0.12506247 0.18274098 0.068665238 -0.62659362 -16.655513 0 466800 -16.655514 -16.655514 -0.016446938 -0.024904644 -0.0087250586 -0.01571111 -16.655514 0 466848 -16.655514 -16.655514 0.0036866179 0.0056614153 -0.0003113153 0.0057097535 -16.655514 0 Loop time of 0.657808 on 1 procs for 447 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 = -16.655389546 -16.6555135255 -16.6555135255 Force two-norm initial, final = 0.0593714 5.05629e-06 Force max component initial, final = 0.055686 3.36761e-06 Final line search alpha, max atom move = 1 3.36761e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55544 | 0.55544 | 0.55544 | 0.0 | 84.44 Neigh | 0.0065277 | 0.0065277 | 0.0065277 | 0.0 | 0.99 Comm | 0.025059 | 0.025059 | 0.025059 | 0.0 | 3.81 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.08 Other | | 0.07011 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466848 -16.64484 -16.64484 96.257713 -13.400474 7.4502852 294.72333 -16.64484 0 466900 -16.64588 -16.64588 2.473127 4.8742228 -0.33530011 2.8804584 -16.64588 0 467000 -16.645913 -16.645913 -0.11013559 -0.16347952 -0.085501553 -0.08142569 -16.645913 0 467100 -16.645913 -16.645913 -0.023921073 -0.018593969 -0.021150145 -0.032019104 -16.645913 0 467200 -16.645913 -16.645913 -2.3271231e-05 -1.91422e-05 -6.1936801e-05 1.1265309e-05 -16.645913 0 467300 -16.645913 -16.645913 1.2384646e-05 1.3289667e-05 2.7502958e-06 2.1113974e-05 -16.645913 0 467398 -16.645913 -16.645913 1.9558053e-06 9.1826418e-06 -1.7178976e-06 -1.5973283e-06 -16.645913 0 Loop time of 1.08564 on 1 procs for 550 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6448400326 -16.6459132718 -16.6459132718 Force two-norm initial, final = 0.18391 5.74257e-09 Force max component initial, final = 0.173859 5.42003e-09 Final line search alpha, max atom move = 1 5.42003e-09 Iterations, force evaluations = 550 1099 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93646 | 0.93646 | 0.93646 | 0.0 | 86.26 Neigh | 0.014115 | 0.014115 | 0.014115 | 0.0 | 1.30 Comm | 0.034236 | 0.034236 | 0.034236 | 0.0 | 3.15 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.06 Other | | 0.1 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 13 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 : 467398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467398 -16.636844 -16.636844 80.959781 -16.315861 7.2071317 251.98807 -16.636844 0 467400 -16.63691 -16.63691 15.983863 52.099149 46.052629 -50.200189 -16.63691 0 467500 -16.637653 -16.637653 -0.031296565 0.36279654 0.85931594 -1.3160022 -16.637653 0 467600 -16.637653 -16.637653 -0.69981225 -0.32211705 -1.3766771 -0.4006426 -16.637653 0 467700 -16.637654 -16.637654 0.26304734 0.51767607 0.15589474 0.11557122 -16.637654 0 467800 -16.637654 -16.637654 0.11261242 0.22500084 0.12081795 -0.0079815166 -16.637654 0 467900 -16.637654 -16.637654 0.002905321 -0.0075676748 0.024715648 -0.0084320104 -16.637654 0 468000 -16.637654 -16.637654 -0.004076761 0.0019421498 -0.010347039 -0.0038253944 -16.637654 0 468100 -16.637654 -16.637654 -0.00039237155 -0.00046859288 -0.00032002445 -0.00038849733 -16.637654 0 468115 -16.637654 -16.637654 -7.1658549e-07 -6.7272356e-06 1.3342724e-06 3.2432067e-06 -16.637654 0 Loop time of 1.2289 on 1 procs for 717 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 = -16.6368442587 -16.6376538008 -16.6376538008 Force two-norm initial, final = 0.157568 2.58029e-07 Force max component initial, final = 0.148724 4.21226e-08 Final line search alpha, max atom move = 0.5 2.10613e-08 Iterations, force evaluations = 717 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0017 | 1.0017 | 1.0017 | 0.0 | 81.51 Neigh | 0.040192 | 0.040192 | 0.040192 | 0.0 | 3.27 Comm | 0.041912 | 0.041912 | 0.041912 | 0.0 | 3.41 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.06 Other | | 0.1441 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 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 : 468115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468115 -16.630183 -16.630183 66.840127 -16.599987 5.3836539 211.73671 -16.630183 0 468200 -16.630757 -16.630757 -0.022844143 0.17107862 0.10762359 -0.34723463 -16.630757 0 468300 -16.63076 -16.63076 0.16515299 -0.056366242 0.42325676 0.12856844 -16.63076 0 468400 -16.63076 -16.63076 0.026377854 0.027458888 0.066817638 -0.015142964 -16.63076 0 468500 -16.63076 -16.63076 -0.010669162 -0.016749889 -0.0044574272 -0.010800169 -16.63076 0 468599 -16.63076 -16.63076 -0.0015931057 -0.00071770046 -0.003084208 -0.00097740862 -16.63076 0 Loop time of 0.851382 on 1 procs for 484 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 = -16.6301829066 -16.6307596207 -16.6307596207 Force two-norm initial, final = 0.132423 2.04219e-06 Force max component initial, final = 0.125023 1.82172e-06 Final line search alpha, max atom move = 1 1.82172e-06 Iterations, force evaluations = 484 967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72578 | 0.72578 | 0.72578 | 0.0 | 85.25 Neigh | 0.015174 | 0.015174 | 0.015174 | 0.0 | 1.78 Comm | 0.028747 | 0.028747 | 0.028747 | 0.0 | 3.38 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.07 Other | | 0.08097 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 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 : 468599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468599 -16.624831 -16.624831 53.295341 -15.320197 4.8200267 170.38619 -16.624831 0 468600 -16.624854 -16.624854 -38.767133 -43.905836 -38.66237 -33.733193 -16.624854 0 468700 -16.62521 -16.62521 2.222713 0.9005929 3.5505087 2.2170375 -16.62521 0 468800 -16.625211 -16.625211 -0.057836313 -0.2870843 0.30083627 -0.18726091 -16.625211 0 468900 -16.625211 -16.625211 0.0090166764 0.056949956 -0.081509222 0.051609296 -16.625211 0 469000 -16.625211 -16.625211 -0.0066434776 0.0039822123 -0.026941616 0.0030289708 -16.625211 0 469100 -16.625211 -16.625211 -0.0012380052 0.0012738484 -0.0043433602 -0.00064450383 -16.625211 0 469200 -16.625211 -16.625211 -2.2075536e-05 1.1066803e-05 -6.3439907e-05 -1.3853505e-05 -16.625211 0 469229 -16.625211 -16.625211 4.3516732e-05 7.5242785e-05 3.4731639e-05 2.0575773e-05 -16.625211 0 Loop time of 1.5722 on 1 procs for 630 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6248312012 -16.6252110668 -16.6252110668 Force two-norm initial, final = 0.106645 5.07111e-08 Force max component initial, final = 0.100645 4.44601e-08 Final line search alpha, max atom move = 1 4.44601e-08 Iterations, force evaluations = 630 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3054 | 1.3054 | 1.3054 | 0.0 | 83.03 Neigh | 0.012914 | 0.012914 | 0.012914 | 0.0 | 0.82 Comm | 0.054279 | 0.054279 | 0.054279 | 0.0 | 3.45 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.02 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.05 Other | | 0.1986 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 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 : 469229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469229 -16.620738 -16.620738 41.104048 -12.002943 4.279281 131.03581 -16.620738 0 469300 -16.620963 -16.620963 -0.06730929 -1.9468057 -0.30872392 2.0536018 -16.620963 0 469400 -16.620965 -16.620965 0.19790749 0.43474708 -0.13436932 0.2933447 -16.620965 0 469500 -16.620965 -16.620965 0.115342 0.039860357 0.21503666 0.091128978 -16.620965 0 469600 -16.620965 -16.620965 0.0011616757 -0.021228345 0.011163401 0.013549971 -16.620965 0 469700 -16.620965 -16.620965 0.00046160656 -0.0038369498 0.0047732595 0.00044850996 -16.620965 0 469800 -16.620965 -16.620965 1.0035288e-05 2.2018976e-05 -4.1464227e-06 1.2233309e-05 -16.620965 0 469900 -16.620965 -16.620965 -3.8777831e-07 4.4017918e-08 -5.4025079e-07 -6.6710204e-07 -16.620965 0 469960 -16.620965 -16.620965 3.1183542e-08 1.1856911e-08 5.9635193e-08 2.2058522e-08 -16.620965 0 Loop time of 1.30593 on 1 procs for 731 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 = -16.6207382148 -16.6209646383 -16.6209646383 Force two-norm initial, final = 0.0819708 6.5365e-11 Force max component initial, final = 0.0774249 3.52443e-11 Final line search alpha, max atom move = 1 3.52443e-11 Iterations, force evaluations = 731 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.119 | 1.119 | 1.119 | 0.0 | 85.69 Neigh | 0.0097721 | 0.0097721 | 0.0097721 | 0.0 | 0.75 Comm | 0.041641 | 0.041641 | 0.041641 | 0.0 | 3.19 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.06 Other | | 0.1345 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 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 : 469960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469960 -16.617863 -16.617863 28.495868 -9.306129 2.7134622 92.08027 -16.617863 0 470000 -16.617972 -16.617972 0.23313537 0.16330979 -2.2511753 2.7872716 -16.617972 0 470100 -16.617976 -16.617976 -0.50222819 -1.0005409 -0.43987216 -0.066271525 -16.617976 0 470200 -16.617976 -16.617976 -0.017497359 -0.028857262 -0.014873693 -0.0087611237 -16.617976 0 470300 -16.617976 -16.617976 -0.00019266557 -0.00029059659 0.00051903623 -0.00080643635 -16.617976 0 470323 -16.617976 -16.617976 4.4902838e-06 4.3602956e-06 4.2244701e-06 4.8860856e-06 -16.617976 0 Loop time of 0.692978 on 1 procs for 363 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6178632511 -16.6179764686 -16.6179764686 Force two-norm initial, final = 0.0576138 3.18011e-08 Force max component initial, final = 0.0544206 6.26364e-09 Final line search alpha, max atom move = 0.5 3.13182e-09 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55075 | 0.55075 | 0.55075 | 0.0 | 79.48 Neigh | 0.035855 | 0.035855 | 0.035855 | 0.0 | 5.17 Comm | 0.031821 | 0.031821 | 0.031821 | 0.0 | 4.59 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.06 Other | | 0.07404 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63026 ave 63026 max 63026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63026 Ave neighs/atom = 543.328 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470323 -16.616164 -16.616164 16.636098 -5.589262 1.3373288 54.160228 -16.616164 0 470400 -16.616204 -16.616204 -1.4724585 -1.7623804 -1.0839997 -1.5709955 -16.616204 0 470500 -16.616204 -16.616204 -0.0053257937 -0.08135184 -0.060767981 0.12614244 -16.616204 0 470600 -16.616204 -16.616204 -0.001432582 -0.0012247014 -0.0018360473 -0.0012369974 -16.616204 0 470700 -16.616204 -16.616204 -4.9139986e-05 0.00020963677 0.00040102364 -0.00075808037 -16.616204 0 470762 -16.616204 -16.616204 -1.0295363e-06 1.752186e-05 -1.6854203e-05 -3.7562653e-06 -16.616204 0 Loop time of 0.82122 on 1 procs for 439 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 = -16.6161639479 -16.6162037336 -16.6162037336 Force two-norm initial, final = 0.0338814 1.57493e-08 Force max component initial, final = 0.032015 1.03586e-08 Final line search alpha, max atom move = 1 1.03586e-08 Iterations, force evaluations = 439 877 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68004 | 0.68004 | 0.68004 | 0.0 | 82.81 Neigh | 0.005821 | 0.005821 | 0.005821 | 0.0 | 0.71 Comm | 0.045615 | 0.045615 | 0.045615 | 0.0 | 5.55 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.07 Other | | 0.08909 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 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 : 470762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470762 -16.615631 -16.615631 6.0818422 -0.33854106 0.82465387 17.759414 -16.615631 0 470800 -16.615635 -16.615635 0.29840628 -0.075958935 0.60112104 0.37005674 -16.615635 0 470900 -16.615635 -16.615635 0.056888474 0.059817294 0.14520487 -0.034356745 -16.615635 0 470926 -16.615635 -16.615635 0.0058301507 -0.0036728695 0.00951137 0.011651952 -16.615635 0 Loop time of 0.336156 on 1 procs for 164 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 = -16.6156305528 -16.6156348432 -16.6156348432 Force two-norm initial, final = 0.0110526 1.16068e-05 Force max component initial, final = 0.010499 6.8884e-06 Final line search alpha, max atom move = 1 6.8884e-06 Iterations, force evaluations = 164 328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29404 | 0.29404 | 0.29404 | 0.0 | 87.47 Neigh | 0.0028498 | 0.0028498 | 0.0028498 | 0.0 | 0.85 Comm | 0.0099571 | 0.0099571 | 0.0099571 | 0.0 | 2.96 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.06 Other | | 0.02905 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470926 -16.616252 -16.616252 -5.0252165 2.2025471 0.47701191 -17.755208 -16.616252 0 471000 -16.616256 -16.616256 0.013613746 0.057699624 -0.065736302 0.048877917 -16.616256 0 471100 -16.616256 -16.616256 0.0021681535 8.641815e-05 0.0031450036 0.0032730388 -16.616256 0 471185 -16.616256 -16.616256 8.2709048e-05 0.0001200554 4.1000783e-05 8.7070966e-05 -16.616256 0 Loop time of 0.616999 on 1 procs for 259 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 = -16.6162516206 -16.6162561669 -16.6162561669 Force two-norm initial, final = 0.0111554 9.79565e-08 Force max component initial, final = 0.0104969 7.09741e-08 Final line search alpha, max atom move = 1 7.09741e-08 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52921 | 0.52921 | 0.52921 | 0.0 | 85.77 Neigh | 0.0020502 | 0.0020502 | 0.0020502 | 0.0 | 0.33 Comm | 0.028733 | 0.028733 | 0.028733 | 0.0 | 4.66 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.05 Other | | 0.05667 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471185 -16.61803 -16.61803 -15.87653 5.9505696 -0.78879601 -52.791363 -16.61803 0 471200 -16.618063 -16.618063 3.6179041 8.4320006 5.9564401 -3.5347283 -16.618063 0 471300 -16.61807 -16.61807 2.2161269 -0.15291261 5.1615841 1.6397094 -16.61807 0 471400 -16.61807 -16.61807 0.079201644 0.29806887 0.077987009 -0.13845095 -16.61807 0 471500 -16.61807 -16.61807 0.053527051 0.062810412 0.088950039 0.0088207017 -16.61807 0 471600 -16.61807 -16.61807 -0.0082436047 -0.0062139443 -0.0065733502 -0.01194352 -16.61807 0 471700 -16.61807 -16.61807 0.0021747424 0.0028044821 0.0014945625 0.0022251825 -16.61807 0 471800 -16.61807 -16.61807 -0.00019433712 -0.0004597054 1.3471586e-05 -0.00013677753 -16.61807 0 471900 -16.61807 -16.61807 0.00012784027 0.00011917025 5.6439517e-05 0.00020791103 -16.61807 0 472000 -16.61807 -16.61807 3.7122625e-06 4.2315924e-06 3.2227012e-06 3.6824938e-06 -16.61807 0 472100 -16.61807 -16.61807 -4.2306128e-08 3.5662761e-07 -2.1491012e-07 -2.6863587e-07 -16.61807 0 472187 -16.61807 -16.61807 3.3798848e-09 3.5136629e-08 4.811981e-08 -7.3116784e-08 -16.61807 0 Loop time of 1.91394 on 1 procs for 1002 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 = -16.6180300916 -16.618070201 -16.618070201 Force two-norm initial, final = 0.0330575 5.83983e-11 Force max component initial, final = 0.0312092 4.32251e-11 Final line search alpha, max atom move = 1 4.32251e-11 Iterations, force evaluations = 1002 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6131 | 1.6131 | 1.6131 | 0.0 | 84.28 Neigh | 0.01076 | 0.01076 | 0.01076 | 0.0 | 0.56 Comm | 0.086589 | 0.086589 | 0.086589 | 0.0 | 4.52 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.00099754 | 0.00099754 | 0.00099754 | 0.0 | 0.05 Other | | 0.2023 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 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 : 472187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472187 -16.620994 -16.620994 -26.573005 9.1793352 -2.0700592 -86.828291 -16.620994 0 472200 -16.621084 -16.621084 -8.3330174 -10.529306 -13.487765 -0.98198053 -16.621084 0 472300 -16.621104 -16.621104 -0.52173964 -0.62218744 -0.68939736 -0.25363413 -16.621104 0 472400 -16.621104 -16.621104 -0.0037273535 0.0020244402 0.0016609667 -0.014867467 -16.621104 0 472500 -16.621104 -16.621104 -0.00062522981 0.0015203564 -0.0010744791 -0.0023215668 -16.621104 0 472600 -16.621104 -16.621104 -8.2299509e-05 0.00015742606 3.9800462e-05 -0.00044412505 -16.621104 0 472639 -16.621104 -16.621104 8.102168e-06 -1.066918e-05 -2.9093293e-06 3.7885014e-05 -16.621104 0 Loop time of 1.32654 on 1 procs for 452 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6209936023 -16.6211040655 -16.6211040655 Force two-norm initial, final = 0.0543436 3.26847e-08 Force max component initial, final = 0.0513257 2.23945e-08 Final line search alpha, max atom move = 1 2.23945e-08 Iterations, force evaluations = 452 903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1136 | 1.1136 | 1.1136 | 0.0 | 83.95 Neigh | 0.015595 | 0.015595 | 0.015595 | 0.0 | 1.18 Comm | 0.028257 | 0.028257 | 0.028257 | 0.0 | 2.13 Output | 0.015829 | 0.015829 | 0.015829 | 0.0 | 1.19 Modify | 0.015707 | 0.015707 | 0.015707 | 0.0 | 1.18 Other | | 0.1376 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 472639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472639 -16.625175 -16.625175 -38.293577 9.7540412 -4.0652293 -120.56954 -16.625175 0 472700 -16.625388 -16.625388 0.063288095 -8.6999967 1.0658269 7.8240341 -16.625388 0 472800 -16.625391 -16.625391 0.040607824 0.094080818 -0.094093607 0.12183626 -16.625391 0 472900 -16.625391 -16.625391 0.00064780095 0.024203484 -0.026858991 0.0045989097 -16.625391 0 472999 -16.625391 -16.625391 -6.8075277e-06 0.00071200421 -0.00050977371 -0.00022265309 -16.625391 0 Loop time of 1.01739 on 1 procs for 360 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6251746139 -16.6253913612 -16.6253913612 Force two-norm initial, final = 0.0753252 8.99819e-07 Force max component initial, final = 0.0712583 4.20691e-07 Final line search alpha, max atom move = 0.5 2.10345e-07 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84291 | 0.84291 | 0.84291 | 0.0 | 82.85 Neigh | 0.028461 | 0.028461 | 0.028461 | 0.0 | 2.80 Comm | 0.05758 | 0.05758 | 0.05758 | 0.0 | 5.66 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.04 Other | | 0.08792 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 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 : 472999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472999 -16.63062 -16.63062 -48.329962 12.3372 -4.360435 -152.96665 -16.63062 0 473000 -16.630639 -16.630639 25.545736 36.840453 30.974291 8.8224631 -16.630639 0 473100 -16.630975 -16.630975 -0.5947999 -1.6717525 0.52013973 -0.6327869 -16.630975 0 473200 -16.630976 -16.630976 -0.63030495 -0.004557 -0.65449321 -1.2318646 -16.630976 0 473300 -16.630977 -16.630977 -0.23079937 -0.028683371 -0.55799832 -0.10571643 -16.630977 0 473400 -16.630977 -16.630977 -0.015234555 -0.028470977 -0.024444942 0.0072122527 -16.630977 0 473500 -16.630977 -16.630977 0.010966364 0.0045314789 0.014754654 0.013612959 -16.630977 0 473600 -16.630977 -16.630977 -0.001173741 -0.00019477198 0.0018401253 -0.0051665763 -16.630977 0 473700 -16.630977 -16.630977 -0.00021067113 -0.00050978223 -0.0006370113 0.00051478013 -16.630977 0 473723 -16.630977 -16.630977 -4.8145705e-08 -3.028558e-06 3.253271e-06 -3.691501e-07 -16.630977 0 Loop time of 2.26962 on 1 procs for 724 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 = -16.6306202295 -16.63097666 -16.63097666 Force two-norm initial, final = 0.0955841 1.21059e-08 Force max component initial, final = 0.0903829 2.05741e-09 Final line search alpha, max atom move = 0.5 1.0287e-09 Iterations, force evaluations = 724 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9402 | 1.9402 | 1.9402 | 0.0 | 85.48 Neigh | 0.017976 | 0.017976 | 0.017976 | 0.0 | 0.79 Comm | 0.067397 | 0.067397 | 0.067397 | 0.0 | 2.97 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.04 Other | | 0.243 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62851 ave 62851 max 62851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62851 Ave neighs/atom = 541.819 Neighbor list builds = 13 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 : 473723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473723 -16.637375 -16.637375 -59.129639 13.034897 -5.831729 -184.59208 -16.637375 0 473800 -16.637899 -16.637899 8.6214287 1.1468996 12.921236 11.79615 -16.637899 0 473900 -16.637905 -16.637905 0.21158766 0.46582262 0.68078647 -0.5118461 -16.637905 0 474000 -16.637905 -16.637905 0.0004493755 0.00080173128 -0.0011159193 0.0016623146 -16.637905 0 474061 -16.637905 -16.637905 5.9457945e-05 5.4095099e-05 3.1686895e-05 9.2591843e-05 -16.637905 0 Loop time of 0.991791 on 1 procs for 338 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 = -16.6373747303 -16.6379045439 -16.6379045439 Force two-norm initial, final = 0.115317 9.23004e-08 Force max component initial, final = 0.109035 5.46923e-08 Final line search alpha, max atom move = 1 5.46923e-08 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75207 | 0.75207 | 0.75207 | 0.0 | 75.83 Neigh | 0.047832 | 0.047832 | 0.047832 | 0.0 | 4.82 Comm | 0.059401 | 0.059401 | 0.059401 | 0.0 | 5.99 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Modify | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.04 Other | | 0.132 | | | 13.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62835 ave 62835 max 62835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62835 Ave neighs/atom = 541.681 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 : 474061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474061 -16.645471 -16.645471 -68.680257 13.085316 -6.0842629 -213.04182 -16.645471 0 474100 -16.646151 -16.646151 -0.18879172 16.075223 -3.6377102 -13.003888 -16.646151 0 474200 -16.646197 -16.646197 0.021740555 0.12303677 -0.091920061 0.034104952 -16.646197 0 474300 -16.646197 -16.646197 0.014698978 0.039369499 -0.0028030525 0.0075304869 -16.646197 0 474400 -16.646197 -16.646197 0.0010082312 0.0011490655 -0.0010469229 0.002922551 -16.646197 0 474500 -16.646197 -16.646197 0.00060618896 0.0021668671 -0.0014086357 0.0010603355 -16.646197 0 474600 -16.646197 -16.646197 -5.9245454e-06 -7.4760986e-06 -4.887255e-06 -5.4102827e-06 -16.646197 0 474700 -16.646197 -16.646197 1.1972715e-07 1.6782854e-07 1.6586535e-07 2.5487555e-08 -16.646197 0 474800 -16.646197 -16.646197 -5.3316215e-08 -1.1189917e-08 -8.5756997e-08 -6.3001729e-08 -16.646197 0 474803 -16.646197 -16.646197 -1.0786443e-10 -5.7251753e-10 1.9298389e-09 -1.6809146e-09 -16.646197 0 Loop time of 1.7433 on 1 procs for 742 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.645471014 -16.6461973289 -16.6461973289 Force two-norm initial, final = 0.133144 6.72465e-12 Force max component initial, final = 0.125791 1.6649e-12 Final line search alpha, max atom move = 0.5 8.32448e-13 Iterations, force evaluations = 742 1483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4994 | 1.4994 | 1.4994 | 0.0 | 86.01 Neigh | 0.015011 | 0.015011 | 0.015011 | 0.0 | 0.86 Comm | 0.043348 | 0.043348 | 0.043348 | 0.0 | 2.49 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.05 Other | | 0.1844 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62883 ave 62883 max 62883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62883 Ave neighs/atom = 542.095 Neighbor list builds = 15 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 : 474803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474803 -16.654882 -16.654882 -78.579675 11.588012 -6.6648167 -240.66222 -16.654882 0 474900 -16.655825 -16.655825 0.77877291 -1.0102801 0.73823456 2.6083643 -16.655825 0 475000 -16.655825 -16.655825 0.23307205 0.32060082 0.13250479 0.24611055 -16.655825 0 475100 -16.655825 -16.655825 0.0080934997 0.012669893 0.0049741844 0.0066364219 -16.655825 0 475200 -16.655825 -16.655825 0.0019832134 -0.00025988224 0.0039714787 0.0022380438 -16.655825 0 475227 -16.655825 -16.655825 -0.002584083 0.00049812766 -0.0060195817 -0.0022307949 -16.655825 0 Loop time of 1.32765 on 1 procs for 424 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 = -16.6548824388 -16.6558254718 -16.6558254718 Force two-norm initial, final = 0.150307 3.8768e-06 Force max component initial, final = 0.142037 3.55113e-06 Final line search alpha, max atom move = 1 3.55113e-06 Iterations, force evaluations = 424 847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1255 | 1.1255 | 1.1255 | 0.0 | 84.78 Neigh | 0.036751 | 0.036751 | 0.036751 | 0.0 | 2.77 Comm | 0.038053 | 0.038053 | 0.038053 | 0.0 | 2.87 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.04 Other | | 0.1267 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 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 : 475227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475227 -16.665487 -16.665487 -85.562523 8.5753707 -5.238547 -260.02439 -16.665487 0 475300 -16.666604 -16.666604 -4.999274 -1.3809491 -7.0954853 -6.5213877 -16.666604 0 475400 -16.666613 -16.666613 -0.11975656 0.002575695 -0.17957998 -0.1822654 -16.666613 0 475500 -16.666613 -16.666613 0.032635133 -0.049750507 0.082116398 0.065539507 -16.666613 0 475600 -16.666613 -16.666613 -0.0012023825 0.0016804802 -0.0046135084 -0.00067411938 -16.666613 0 475700 -16.666613 -16.666613 -7.1415756e-08 7.5527154e-05 -0.00013052281 5.478141e-05 -16.666613 0 475800 -16.666613 -16.666613 -2.7489685e-06 -2.9655729e-06 -2.0884573e-06 -3.1928754e-06 -16.666613 0 475882 -16.666613 -16.666613 9.922745e-08 -2.8510995e-08 6.6585859e-08 2.5960749e-07 -16.666613 0 Loop time of 1.04878 on 1 procs for 655 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 = -16.6654869663 -16.6666128451 -16.6666128451 Force two-norm initial, final = 0.162484 1.62143e-10 Force max component initial, final = 0.153388 1.53148e-10 Final line search alpha, max atom move = 1 1.53148e-10 Iterations, force evaluations = 655 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86242 | 0.86242 | 0.86242 | 0.0 | 82.23 Neigh | 0.035441 | 0.035441 | 0.035441 | 0.0 | 3.38 Comm | 0.039632 | 0.039632 | 0.039632 | 0.0 | 3.78 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.07 Other | | 0.1103 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 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 : 475882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475882 -16.676906 -16.676906 -89.809937 3.236002 -2.8787878 -269.78703 -16.676906 0 475900 -16.677985 -16.677985 -22.680135 -53.673087 -33.843236 19.475918 -16.677985 0 476000 -16.678142 -16.678142 1.8788233 1.5423283 2.101425 1.9927167 -16.678142 0 476100 -16.678144 -16.678144 0.0062418521 -0.036275449 0.22911467 -0.17411366 -16.678144 0 476169 -16.678144 -16.678144 -0.010317199 -0.021908996 -0.010161601 0.0011190013 -16.678144 0 Loop time of 0.737943 on 1 procs for 287 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 = -16.6769059309 -16.6781436792 -16.6781436792 Force two-norm initial, final = 0.168668 1.47233e-05 Force max component initial, final = 0.159063 1.29088e-05 Final line search alpha, max atom move = 1 1.29088e-05 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63143 | 0.63143 | 0.63143 | 0.0 | 85.57 Neigh | 0.028008 | 0.028008 | 0.028008 | 0.0 | 3.80 Comm | 0.018131 | 0.018131 | 0.018131 | 0.0 | 2.46 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.01 Modify | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.05 Other | | 0.05996 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63018 ave 63018 max 63018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63018 Ave neighs/atom = 543.259 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 : 476169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476169 -16.68847 -16.68847 -89.942409 -4.5426333 -1.0408166 -264.24378 -16.68847 0 476200 -16.689597 -16.689597 1.8053559 18.23699 0.20356382 -13.024486 -16.689597 0 476300 -16.68967 -16.68967 0.21132746 0.49367781 -1.8889432 2.0292478 -16.68967 0 476400 -16.689671 -16.689671 0.0040316775 -0.035069327 0.01724674 0.029917619 -16.689671 0 476500 -16.689671 -16.689671 0.0010381342 0.00011432921 0.0013844011 0.0016156724 -16.689671 0 476600 -16.689671 -16.689671 -0.00099351528 0.00037511961 -0.0017541907 -0.0016014748 -16.689671 0 476700 -16.689671 -16.689671 2.3689062e-05 5.6958776e-05 -9.3535437e-06 2.3461954e-05 -16.689671 0 476724 -16.689671 -16.689671 -2.2308012e-06 -5.4843907e-06 -1.8085889e-07 -1.027154e-06 -16.689671 0 Loop time of 1.83985 on 1 procs for 555 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 = -16.6884697633 -16.6896705359 -16.6896705359 Force two-norm initial, final = 0.165338 3.37575e-09 Force max component initial, final = 0.155711 3.22972e-09 Final line search alpha, max atom move = 1 3.22972e-09 Iterations, force evaluations = 555 1109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5781 | 1.5781 | 1.5781 | 0.0 | 85.77 Neigh | 0.018114 | 0.018114 | 0.018114 | 0.0 | 0.98 Comm | 0.047752 | 0.047752 | 0.047752 | 0.0 | 2.60 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.04 Other | | 0.195 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 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 : 476724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476724 -16.699052 -16.699052 -81.177522 -15.098415 6.5209042 -234.95506 -16.699052 0 476800 -16.699986 -16.699986 -0.39671892 -0.94834378 0.87172421 -1.1135372 -16.699986 0 476900 -16.699997 -16.699997 0.056782448 -0.44641959 0.22716998 0.38959696 -16.699997 0 477000 -16.699997 -16.699997 0.20634326 0.14734691 0.25798344 0.21369942 -16.699997 0 477100 -16.699998 -16.699998 0.001820399 0.0028657507 0.0027445255 -0.00014907916 -16.699998 0 477200 -16.699998 -16.699998 -0.0002854291 0.00090971448 -0.0019953938 0.00022939202 -16.699998 0 477300 -16.699998 -16.699998 -0.00037474387 0.001462616 -0.00058977376 -0.0019970738 -16.699998 0 477400 -16.699998 -16.699998 -0.00049691927 -0.00071745407 0.00059355555 -0.0013668593 -16.699998 0 477430 -16.699998 -16.699998 1.4595674e-06 3.1524578e-05 1.2081809e-05 -3.9227685e-05 -16.699998 0 Loop time of 1.31861 on 1 procs for 706 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6990524554 -16.6999975143 -16.6999975143 Force two-norm initial, final = 0.147391 2.77959e-07 Force max component initial, final = 0.13838 5.50023e-08 Final line search alpha, max atom move = 0.5 2.75011e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0795 | 1.0795 | 1.0795 | 0.0 | 81.87 Neigh | 0.017716 | 0.017716 | 0.017716 | 0.0 | 1.34 Comm | 0.061878 | 0.061878 | 0.061878 | 0.0 | 4.69 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.07 Other | | 0.1583 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 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 : 477430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477430 -16.707105 -16.707105 -60.440987 -25.665954 16.025377 -171.68239 -16.707105 0 477500 -16.7076 -16.7076 -0.56473712 -4.8472609 0.6003042 2.5527454 -16.7076 0 477600 -16.707611 -16.707611 0.19182391 -0.31387591 0.18439137 0.70495628 -16.707611 0 477700 -16.707611 -16.707611 -0.0063342587 -0.021332772 0.062470911 -0.060140915 -16.707611 0 477800 -16.707611 -16.707611 -0.01615507 -0.0099314132 -0.031415372 -0.0071184251 -16.707611 0 477899 -16.707611 -16.707611 0.00041939708 -0.013022784 0.0083512592 0.0059297165 -16.707611 0 Loop time of 1.40227 on 1 procs for 469 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7071045938 -16.7076111266 -16.7076111266 Force two-norm initial, final = 0.109166 9.97276e-06 Force max component initial, final = 0.10107 7.66396e-06 Final line search alpha, max atom move = 1 7.66396e-06 Iterations, force evaluations = 469 937 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1145 | 1.1145 | 1.1145 | 0.0 | 79.48 Neigh | 0.014885 | 0.014885 | 0.014885 | 0.0 | 1.06 Comm | 0.073464 | 0.073464 | 0.073464 | 0.0 | 5.24 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.0044661 | 0.0044661 | 0.0044661 | 0.0 | 0.32 Other | | 0.1949 | | | 13.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 Neighbor list builds = 13 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477899 -16.711094 -16.711094 -28.736859 -34.546512 28.879633 -80.543699 -16.711094 0 477900 -16.7111 -16.7111 17.729328 11.441348 30.612635 11.134001 -16.7111 0 478000 -16.711205 -16.711205 -0.39763816 -0.53589508 0.35232678 -1.0093462 -16.711205 0 478100 -16.711205 -16.711205 0.00019442037 0.0094717518 0.0061133875 -0.015001878 -16.711205 0 478200 -16.711205 -16.711205 -0.0014298697 -0.0014518629 -0.0010461314 -0.0017916147 -16.711205 0 478254 -16.711205 -16.711205 -2.8974513e-07 -4.6471039e-07 2.5255587e-07 -6.5708088e-07 -16.711205 0 Loop time of 0.648148 on 1 procs for 355 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 = -16.7110935407 -16.7112051613 -16.7112051613 Force two-norm initial, final = 0.0571723 3.22997e-08 Force max component initial, final = 0.0474017 7.66432e-09 Final line search alpha, max atom move = 0.5 3.83216e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54334 | 0.54334 | 0.54334 | 0.0 | 83.83 Neigh | 0.0078952 | 0.0078952 | 0.0078952 | 0.0 | 1.22 Comm | 0.037323 | 0.037323 | 0.037323 | 0.0 | 5.76 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.07 Other | | 0.05905 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 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 : 478254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478254 -16.710405 -16.710405 5.391916 -43.242058 38.808229 20.609577 -16.710405 0 478300 -16.710415 -16.710415 0.33824713 -0.22778615 0.36722356 0.87530398 -16.710415 0 478400 -16.710415 -16.710415 -0.0050763982 0.015249796 -0.016068 -0.01441099 -16.710415 0 478500 -16.710415 -16.710415 0.00075776547 -0.0058163748 0.0044037877 0.0036858836 -16.710415 0 478600 -16.710415 -16.710415 0.00026149778 0.00081626211 0.00020078934 -0.00023255811 -16.710415 0 478614 -16.710415 -16.710415 -0.00037954565 -4.3125428e-05 -3.5284751e-05 -0.0010602268 -16.710415 0 Loop time of 0.814633 on 1 procs for 360 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7104050293 -16.71041542 -16.71041542 Force two-norm initial, final = 0.0365612 6.28427e-07 Force max component initial, final = 0.0254452 6.23863e-07 Final line search alpha, max atom move = 1 6.23863e-07 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71073 | 0.71073 | 0.71073 | 0.0 | 87.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037737 | 0.037737 | 0.037737 | 0.0 | 4.63 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.05 Other | | 0.06559 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 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 : 478614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478614 -16.705811 -16.705811 36.736364 -46.501637 46.659915 110.05081 -16.705811 0 478700 -16.706002 -16.706002 -0.16664606 -0.20542691 -0.1343845 -0.16012679 -16.706002 0 478800 -16.706002 -16.706002 0.32483875 0.38386841 0.3315404 0.25910744 -16.706002 0 478900 -16.706002 -16.706002 -0.0077909542 -0.013615284 -0.020922683 0.011165105 -16.706002 0 479000 -16.706002 -16.706002 0.00036119994 -0.0003419109 0.00085006758 0.00057544315 -16.706002 0 479100 -16.706002 -16.706002 0.0010430938 0.00061758632 0.0011259285 0.0013857664 -16.706002 0 479174 -16.706002 -16.706002 2.6612176e-06 3.3803849e-05 -1.1779214e-05 -1.4040982e-05 -16.706002 0 Loop time of 1.05605 on 1 procs for 560 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 = -16.7058113131 -16.7060022401 -16.7060022401 Force two-norm initial, final = 0.0793061 2.2769e-08 Force max component initial, final = 0.0647596 1.98992e-08 Final line search alpha, max atom move = 1 1.98992e-08 Iterations, force evaluations = 560 1119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91244 | 0.91244 | 0.91244 | 0.0 | 86.40 Neigh | 0.0096602 | 0.0096602 | 0.0096602 | 0.0 | 0.91 Comm | 0.031304 | 0.031304 | 0.031304 | 0.0 | 2.96 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.05 Other | | 0.1019 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 479174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479174 -16.698949 -16.698949 60.190695 -42.593057 49.283847 173.88129 -16.698949 0 479200 -16.699343 -16.699343 9.9090673 6.0748469 7.3136713 16.338684 -16.699343 0 479300 -16.699382 -16.699382 1.2494721 1.69477 0.75751509 1.2961313 -16.699382 0 479400 -16.699382 -16.699382 -0.0045352492 -0.089260471 -0.038792173 0.1144469 -16.699382 0 479500 -16.699382 -16.699382 0.00020119573 -0.0031309044 -0.0052759141 0.0090104057 -16.699382 0 479600 -16.699382 -16.699382 0.0045304605 0.0011511957 0.016886084 -0.0044458985 -16.699382 0 479700 -16.699382 -16.699382 0.00042385926 0.00072557629 0.0005321845 1.3816984e-05 -16.699382 0 479800 -16.699382 -16.699382 9.0983236e-06 2.2370895e-05 -1.5269735e-05 2.0193811e-05 -16.699382 0 479881 -16.699382 -16.699382 -1.5891633e-08 3.5067126e-08 1.874939e-09 -8.4616964e-08 -16.699382 0 Loop time of 1.78311 on 1 procs for 707 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6989489442 -16.6993821987 -16.6993821987 Force two-norm initial, final = 0.115467 1.94376e-09 Force max component initial, final = 0.102338 3.73028e-10 Final line search alpha, max atom move = 0.5 1.86514e-10 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4654 | 1.4654 | 1.4654 | 0.0 | 82.18 Neigh | 0.035638 | 0.035638 | 0.035638 | 0.0 | 2.00 Comm | 0.055996 | 0.055996 | 0.055996 | 0.0 | 3.14 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 0.05 Other | | 0.2249 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 479881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479881 -16.691373 -16.691373 67.113902 -41.115002 46.622321 195.83439 -16.691373 0 479900 -16.691845 -16.691845 1.2593396 -16.764165 11.319803 9.2223809 -16.691845 0 480000 -16.69192 -16.69192 -1.4515243 -1.5950809 -1.1495746 -1.6099175 -16.69192 0 480100 -16.69192 -16.69192 0.0020375863 -0.0056919891 0.0080229759 0.0037817723 -16.69192 0 480200 -16.69192 -16.69192 0.0013463517 0.0021830133 0.00040919863 0.0014468433 -16.69192 0 480236 -16.69192 -16.69192 1.4249721e-08 -8.5611323e-06 -3.1332769e-06 1.1737158e-05 -16.69192 0 Loop time of 0.999116 on 1 procs for 355 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 = -16.6913725225 -16.6919198968 -16.6919198968 Force two-norm initial, final = 0.128165 2.24084e-08 Force max component initial, final = 0.11529 6.9094e-09 Final line search alpha, max atom move = 0.5 3.4547e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80764 | 0.80764 | 0.80764 | 0.0 | 80.84 Neigh | 0.020458 | 0.020458 | 0.020458 | 0.0 | 2.05 Comm | 0.054136 | 0.054136 | 0.054136 | 0.0 | 5.42 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.04 Other | | 0.1164 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 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 : 480236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480236 -16.684086 -16.684086 67.794692 -34.406105 41.485318 196.30486 -16.684086 0 480300 -16.684612 -16.684612 -8.6514163 -7.6055919 -2.3932445 -15.955413 -16.684612 0 480400 -16.68462 -16.68462 0.80430374 -0.99652021 2.4662841 0.94314727 -16.68462 0 480500 -16.684621 -16.684621 0.017986945 -0.10263675 0.24803876 -0.091441177 -16.684621 0 480600 -16.684621 -16.684621 0.042948166 -0.10181001 0.17953827 0.051116232 -16.684621 0 480700 -16.684621 -16.684621 3.1010616e-05 -0.00063122297 0.00043972249 0.00028453233 -16.684621 0 480722 -16.684621 -16.684621 3.6327338e-06 1.1851621e-05 4.6850188e-06 -5.6384387e-06 -16.684621 0 Loop time of 1.15179 on 1 procs for 486 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6840861324 -16.6846207255 -16.6846207255 Force two-norm initial, final = 0.126916 1.84058e-08 Force max component initial, final = 0.115604 6.98248e-09 Final line search alpha, max atom move = 0.5 3.49124e-09 Iterations, force evaluations = 486 971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95302 | 0.95302 | 0.95302 | 0.0 | 82.74 Neigh | 0.034455 | 0.034455 | 0.034455 | 0.0 | 2.99 Comm | 0.046319 | 0.046319 | 0.046319 | 0.0 | 4.02 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.05 Other | | 0.1172 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 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 : 480722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480722 -16.677669 -16.677669 59.116954 -29.807821 34.587363 172.57132 -16.677669 0 480800 -16.678094 -16.678094 -0.12032033 -0.30163493 -0.2593503 0.20002425 -16.678094 0 480900 -16.678095 -16.678095 0.18266661 0.47640109 0.15559931 -0.084000574 -16.678095 0 481000 -16.678095 -16.678095 0.003716557 -0.0074601774 0.0073980876 0.011211761 -16.678095 0 481100 -16.678095 -16.678095 -0.00017742357 -0.00047313111 -0.00016541919 0.00010627959 -16.678095 0 481200 -16.678095 -16.678095 -4.7342414e-07 5.8030475e-07 -1.7461736e-06 -2.5440359e-07 -16.678095 0 481300 -16.678095 -16.678095 -1.63687e-08 -2.8539262e-08 2.2865118e-08 -4.3431957e-08 -16.678095 0 481359 -16.678095 -16.678095 -1.9832799e-10 -5.1092616e-11 -4.6073872e-10 -8.3152644e-11 -16.678095 0 Loop time of 1.78373 on 1 procs for 637 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6776691004 -16.678094972 -16.678094972 Force two-norm initial, final = 0.111519 3.80258e-13 Force max component initial, final = 0.10166 2.71485e-13 Final line search alpha, max atom move = 1 2.71485e-13 Iterations, force evaluations = 637 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4924 | 1.4924 | 1.4924 | 0.0 | 83.67 Neigh | 0.010449 | 0.010449 | 0.010449 | 0.0 | 0.59 Comm | 0.065579 | 0.065579 | 0.065579 | 0.0 | 3.68 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.05 Other | | 0.2143 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481359 -16.672391 -16.672391 48.431885 -23.738218 26.616273 142.4176 -16.672391 0 481400 -16.672669 -16.672669 0.53617181 8.0191983 -0.91208143 -5.4986015 -16.672669 0 481500 -16.672684 -16.672684 -0.31178088 -0.0059688833 -0.51643245 -0.41294132 -16.672684 0 481600 -16.672684 -16.672684 -0.037122301 -0.039422183 -0.018620306 -0.053324414 -16.672684 0 481700 -16.672684 -16.672684 -0.0051817316 -0.0071051516 -0.0037956648 -0.0046443783 -16.672684 0 481766 -16.672684 -16.672684 -0.0015616572 -0.0011842031 -0.0010704508 -0.0024303178 -16.672684 0 Loop time of 1.24478 on 1 procs for 407 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 = -16.6723908021 -16.6726835677 -16.6726835677 Force two-norm initial, final = 0.0917688 1.74501e-06 Force max component initial, final = 0.0839219 1.43207e-06 Final line search alpha, max atom move = 1 1.43207e-06 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1004 | 1.1004 | 1.1004 | 0.0 | 88.40 Neigh | 0.023369 | 0.023369 | 0.023369 | 0.0 | 1.88 Comm | 0.024331 | 0.024331 | 0.024331 | 0.0 | 1.95 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.04 Other | | 0.0961 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63074 ave 63074 max 63074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63074 Ave neighs/atom = 543.741 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 : 481766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481766 -16.668392 -16.668392 37.65848 -17.565066 20.323747 110.21676 -16.668392 0 481800 -16.668557 -16.668557 -6.531025 -8.5764727 -13.380304 2.3637016 -16.668557 0 481900 -16.668564 -16.668564 0.55103816 0.55393788 0.65079506 0.44838152 -16.668564 0 482000 -16.668564 -16.668564 -0.008820582 -0.014302952 0.024520657 -0.036679451 -16.668564 0 482100 -16.668564 -16.668564 -0.0039452295 0.00037666602 0.0014441527 -0.013656507 -16.668564 0 482200 -16.668564 -16.668564 -2.2096633e-05 5.6594581e-05 0.00010850469 -0.00023138917 -16.668564 0 482300 -16.668564 -16.668564 8.1261033e-07 9.4444386e-07 8.0761373e-07 6.857734e-07 -16.668564 0 482389 -16.668564 -16.668564 1.9320374e-11 9.600691e-11 1.6389246e-10 -2.0193825e-10 -16.668564 0 Loop time of 1.53012 on 1 procs for 623 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6683916332 -16.6685643247 -16.6685643247 Force two-norm initial, final = 0.0707828 6.42191e-13 Force max component initial, final = 0.0649632 1.58019e-13 Final line search alpha, max atom move = 1 1.58019e-13 Iterations, force evaluations = 623 1245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3115 | 1.3115 | 1.3115 | 0.0 | 85.71 Neigh | 0.0099661 | 0.0099661 | 0.0099661 | 0.0 | 0.65 Comm | 0.037522 | 0.037522 | 0.037522 | 0.0 | 2.45 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.05 Other | | 0.1702 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 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 : 482389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482389 -16.665734 -16.665734 24.815302 -12.775293 13.487077 73.734121 -16.665734 0 482400 -16.665796 -16.665796 -4.7486139 -5.1743305 -4.3011298 -4.7703813 -16.665796 0 482500 -16.665812 -16.665812 0.45542669 -0.069201398 0.95886215 0.47661933 -16.665812 0 482600 -16.665812 -16.665812 -0.0030536275 0.062155965 -0.072789586 0.0014727387 -16.665812 0 482700 -16.665812 -16.665812 -0.0030687333 -0.010818167 0.0010960079 0.00051595964 -16.665812 0 482733 -16.665812 -16.665812 0.0009011316 -0.0012923206 -0.003692287 0.0076880024 -16.665812 0 Loop time of 1.04879 on 1 procs for 344 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 = -16.6657340097 -16.6658116661 -16.6658116661 Force two-norm initial, final = 0.0473928 6.56026e-06 Force max component initial, final = 0.0434684 4.53225e-06 Final line search alpha, max atom move = 1 4.53225e-06 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86089 | 0.86089 | 0.86089 | 0.0 | 82.08 Neigh | 0.0049117 | 0.0049117 | 0.0049117 | 0.0 | 0.47 Comm | 0.032487 | 0.032487 | 0.032487 | 0.0 | 3.10 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.04 Other | | 0.15 | | | 14.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482733 -16.66444 -16.66444 12.506546 -5.3816956 6.3949955 36.506338 -16.66444 0 482800 -16.664459 -16.664459 -0.48255679 -0.23622561 -0.35867732 -0.85276742 -16.664459 0 482900 -16.664459 -16.664459 0.011735294 0.0061993634 0.062780663 -0.033774144 -16.664459 0 483000 -16.664459 -16.664459 0.018684748 0.048809889 0.010266577 -0.0030222223 -16.664459 0 483100 -16.664459 -16.664459 0.0003990777 -0.0012648543 -0.00093589153 0.0033979789 -16.664459 0 483200 -16.664459 -16.664459 0.00024491518 0.00059157646 0.00054008481 -0.00039691572 -16.664459 0 483230 -16.664459 -16.664459 0.00014848563 0.00045031311 0.00039425154 -0.00039910777 -16.664459 0 Loop time of 1.00197 on 1 procs for 497 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 = -16.6644397745 -16.6644589584 -16.6644589584 Force two-norm initial, final = 0.0233389 4.5291e-07 Force max component initial, final = 0.0215244 2.65528e-07 Final line search alpha, max atom move = 1 2.65528e-07 Iterations, force evaluations = 497 993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86283 | 0.86283 | 0.86283 | 0.0 | 86.11 Neigh | 0.0048573 | 0.0048573 | 0.0048573 | 0.0 | 0.48 Comm | 0.030471 | 0.030471 | 0.030471 | 0.0 | 3.04 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.06 Other | | 0.1031 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483230 -16.664504 -16.664504 -0.30772741 0.1359028 -0.14179447 -0.91729054 -16.664504 0 483300 -16.664504 -16.664504 -0.00023261995 0.00036245534 0.0014461781 -0.0025064933 -16.664504 0 483400 -16.664504 -16.664504 -2.3790582e-06 -9.0533582e-07 -1.7502857e-06 -4.481553e-06 -16.664504 0 483418 -16.664504 -16.664504 -1.8032089e-06 -1.3087852e-06 -3.4203017e-06 -6.8053965e-07 -16.664504 0 Loop time of 0.27496 on 1 procs for 188 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 = -16.664504446 -16.6645044564 -16.6645044564 Force two-norm initial, final = 0.000577151 2.26321e-09 Force max component initial, final = 0.000540877 2.01677e-09 Final line search alpha, max atom move = 1 2.01677e-09 Iterations, force evaluations = 188 376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23534 | 0.23534 | 0.23534 | 0.0 | 85.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010591 | 0.010591 | 0.010591 | 0.0 | 3.85 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.02 Modify | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.07 Other | | 0.02879 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 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 : 483418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483418 -16.665933 -16.665933 -13.048329 5.6644902 -6.7102936 -38.099185 -16.665933 0 483500 -16.665954 -16.665954 -0.083968537 -0.064513937 -0.013993929 -0.17339774 -16.665954 0 483600 -16.665954 -16.665954 0.20331771 0.12829174 0.22572573 0.25593567 -16.665954 0 483700 -16.665954 -16.665954 -0.18237219 -0.15060459 -0.10839968 -0.28811229 -16.665954 0 483800 -16.665954 -16.665954 -0.016944528 -0.055249583 0.021881762 -0.017465763 -16.665954 0 483900 -16.665954 -16.665954 -0.00017719425 -0.00016560042 -0.00021044836 -0.00015553397 -16.665954 0 484000 -16.665954 -16.665954 2.4950339e-05 2.8982762e-05 2.58334e-05 2.0034856e-05 -16.665954 0 484100 -16.665954 -16.665954 2.9443656e-07 7.4578702e-07 3.0160597e-07 -1.6408331e-07 -16.665954 0 484113 -16.665954 -16.665954 -3.1652085e-07 -3.7169108e-07 5.141358e-07 -1.0920073e-06 -16.665954 0 Loop time of 1.18182 on 1 procs for 695 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 = -16.6659328469 -16.6659537238 -16.6659537238 Force two-norm initial, final = 0.0243014 8.80815e-10 Force max component initial, final = 0.022465 6.439e-10 Final line search alpha, max atom move = 1 6.439e-10 Iterations, force evaluations = 695 1389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96195 | 0.96195 | 0.96195 | 0.0 | 81.40 Neigh | 0.0075409 | 0.0075409 | 0.0075409 | 0.0 | 0.64 Comm | 0.040936 | 0.040936 | 0.040936 | 0.0 | 3.46 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.06 Other | | 0.1704 | | | 14.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 484113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484113 -16.668718 -16.668718 -23.025559 13.285117 -11.783784 -70.578011 -16.668718 0 484200 -16.668796 -16.668796 0.60717602 1.1688786 -0.35735109 1.0100005 -16.668796 0 484300 -16.668796 -16.668796 -0.22282174 -0.53903564 0.18328424 -0.31271382 -16.668796 0 484400 -16.668796 -16.668796 -0.011294703 0.0044620751 -0.084946791 0.046600607 -16.668796 0 484500 -16.668796 -16.668796 -0.041639955 -0.083863509 -0.068777524 0.027721167 -16.668796 0 484600 -16.668796 -16.668796 -0.0012183251 -0.0023102461 -0.0036131471 0.0022684178 -16.668796 0 484677 -16.668796 -16.668796 -5.3092278e-05 5.2753111e-05 0.00020718795 -0.0004192179 -16.668796 0 Loop time of 1.01068 on 1 procs for 564 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6687184161 -16.6687961777 -16.6687961777 Force two-norm initial, final = 0.0454065 3.90506e-07 Force max component initial, final = 0.041613 2.47175e-07 Final line search alpha, max atom move = 1 2.47175e-07 Iterations, force evaluations = 564 1127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86426 | 0.86426 | 0.86426 | 0.0 | 85.51 Neigh | 0.003963 | 0.003963 | 0.003963 | 0.0 | 0.39 Comm | 0.033582 | 0.033582 | 0.033582 | 0.0 | 3.32 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.06 Other | | 0.1081 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484677 -16.67284 -16.67284 -33.926943 16.514099 -17.122735 -101.17219 -16.67284 0 484700 -16.672994 -16.672994 5.6663927 0.5578135 9.6455309 6.7958337 -16.672994 0 484800 -16.673006 -16.673006 -0.013868497 -0.0039056196 -0.013977524 -0.023722346 -16.673006 0 484900 -16.673006 -16.673006 -0.0053704952 -0.0055472082 -0.0028480326 -0.007716245 -16.673006 0 485000 -16.673006 -16.673006 -0.011778314 0.0058164507 -0.011183629 -0.029967763 -16.673006 0 485100 -16.673006 -16.673006 -5.1149605e-05 -0.00026265769 -0.00023577237 0.00034498125 -16.673006 0 485200 -16.673006 -16.673006 -0.00073006717 -0.00073061927 -0.00074877056 -0.00071081167 -16.673006 0 485267 -16.673006 -16.673006 -3.9561818e-05 -5.8958333e-05 -6.2879997e-05 3.1528772e-06 -16.673006 0 Loop time of 1.16285 on 1 procs for 590 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 = -16.6728398026 -16.6730058956 -16.6730058956 Force two-norm initial, final = 0.064988 5.11953e-08 Force max component initial, final = 0.0596435 3.70628e-08 Final line search alpha, max atom move = 1 3.70628e-08 Iterations, force evaluations = 590 1179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96999 | 0.96999 | 0.96999 | 0.0 | 83.41 Neigh | 0.022625 | 0.022625 | 0.022625 | 0.0 | 1.95 Comm | 0.047336 | 0.047336 | 0.047336 | 0.0 | 4.07 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.06 Other | | 0.122 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485267 -16.678214 -16.678214 -45.05249 21.867913 -24.712137 -132.31324 -16.678214 0 485300 -16.678479 -16.678479 -1.5368417 -1.2246711 -1.795758 -1.590096 -16.678479 0 485400 -16.678494 -16.678494 0.78009479 1.8779744 -0.16749732 0.62980731 -16.678494 0 485500 -16.678495 -16.678495 0.28586378 0.043797127 0.48681529 0.32697893 -16.678495 0 485600 -16.678495 -16.678495 0.055454453 0.060866967 -0.021239764 0.12673616 -16.678495 0 485700 -16.678495 -16.678495 0.012976032 0.012708294 0.017216981 0.0090028205 -16.678495 0 485738 -16.678495 -16.678495 -6.5797998e-05 -5.4889921e-05 9.1887491e-06 -0.00015169282 -16.678495 0 Loop time of 0.725759 on 1 procs for 471 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 = -16.6782136491 -16.6784946974 -16.6784946974 Force two-norm initial, final = 0.0850735 2.07521e-07 Force max component initial, final = 0.0779868 8.94114e-08 Final line search alpha, max atom move = 0.5 4.47057e-08 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6098 | 0.6098 | 0.6098 | 0.0 | 84.02 Neigh | 0.011565 | 0.011565 | 0.011565 | 0.0 | 1.59 Comm | 0.027055 | 0.027055 | 0.027055 | 0.0 | 3.73 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.07 Other | | 0.07673 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485738 -16.684685 -16.684685 -53.904714 26.099989 -30.816177 -156.99796 -16.684685 0 485800 -16.685078 -16.685078 2.7591168 6.3034408 0.5806087 1.3933008 -16.685078 0 485900 -16.685084 -16.685084 -0.37083363 0.62483207 -0.24844113 -1.4888918 -16.685084 0 486000 -16.685084 -16.685084 0.22418371 -0.015890942 0.057845223 0.63059685 -16.685084 0 486100 -16.685084 -16.685084 -0.0045945773 0.0041320125 0.049560273 -0.067476017 -16.685084 0 486200 -16.685084 -16.685084 -0.0038776582 0.0012573243 0.0029011397 -0.015791439 -16.685084 0 486300 -16.685084 -16.685084 -9.1934339e-05 -0.00018129851 -0.00010241679 7.9122837e-06 -16.685084 0 486400 -16.685084 -16.685084 2.8435581e-08 4.1844611e-08 -1.0632207e-06 1.1066828e-06 -16.685084 0 486500 -16.685084 -16.685084 -4.0472848e-09 -9.3208192e-09 2.4823925e-08 -2.7644961e-08 -16.685084 0 486600 -16.685084 -16.685084 -2.376716e-09 -1.9832351e-09 -1.1195917e-09 -4.0273213e-09 -16.685084 0 486645 -16.685084 -16.685084 6.9274173e-10 -9.9603874e-11 9.6193438e-10 1.2158947e-09 -16.685084 0 Loop time of 1.51424 on 1 procs for 907 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 = -16.6846847306 -16.6850842041 -16.6850842041 Force two-norm initial, final = 0.101088 1.02606e-12 Force max component initial, final = 0.0925129 7.16505e-13 Final line search alpha, max atom move = 1 7.16505e-13 Iterations, force evaluations = 907 1813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2417 | 1.2417 | 1.2417 | 0.0 | 82.00 Neigh | 0.016748 | 0.016748 | 0.016748 | 0.0 | 1.11 Comm | 0.054058 | 0.054058 | 0.054058 | 0.0 | 3.57 Output | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.02 Modify | 0.0010493 | 0.0010493 | 0.0010493 | 0.0 | 0.07 Other | | 0.2003 | | | 13.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63026 ave 63026 max 63026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63026 Ave neighs/atom = 543.328 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 : 486645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486645 -16.691941 -16.691941 -60.910145 30.127838 -37.3583 -175.49997 -16.691941 0 486700 -16.69242 -16.69242 -4.0547347 4.4423979 -7.5065814 -9.1000205 -16.69242 0 486800 -16.692435 -16.692435 0.96085766 1.4818078 0.92465595 0.47610925 -16.692435 0 486900 -16.692435 -16.692435 7.4138358e-05 -0.058166658 0.025639929 0.032749145 -16.692435 0 487000 -16.692435 -16.692435 -0.0018933087 -0.0024949734 -0.0018662151 -0.0013187377 -16.692435 0 487089 -16.692435 -16.692435 0.00065683413 0.00098732404 0.00099979815 -1.6619797e-05 -16.692435 0 Loop time of 0.818204 on 1 procs for 444 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 = -16.6919406302 -16.692435221 -16.692435221 Force two-norm initial, final = 0.113236 8.30091e-07 Force max component initial, final = 0.103385 5.88813e-07 Final line search alpha, max atom move = 1 5.88813e-07 Iterations, force evaluations = 444 887 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62421 | 0.62421 | 0.62421 | 0.0 | 76.29 Neigh | 0.050447 | 0.050447 | 0.050447 | 0.0 | 6.17 Comm | 0.027795 | 0.027795 | 0.027795 | 0.0 | 3.40 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.08 Other | | 0.115 | | | 14.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63066 ave 63066 max 63066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63066 Ave neighs/atom = 543.672 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 : 487089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487089 -16.699409 -16.699409 -58.897852 35.993304 -40.502915 -172.18395 -16.699409 0 487100 -16.699817 -16.699817 1.194813 7.0492611 -5.8493936 2.3845714 -16.699817 0 487200 -16.699907 -16.699907 -1.8592206 -1.8017854 -2.0773778 -1.6984985 -16.699907 0 487300 -16.699908 -16.699908 -0.012092875 -0.016359127 0.012786633 -0.03270613 -16.699908 0 487400 -16.699908 -16.699908 -0.018524247 -0.051214395 -0.01392085 0.0095625037 -16.699908 0 487500 -16.699908 -16.699908 -0.00010209067 0.00010187528 -0.00015084846 -0.00025729882 -16.699908 0 487600 -16.699908 -16.699908 -5.3126435e-07 -1.3578855e-06 1.9054856e-07 -4.2645613e-07 -16.699908 0 487700 -16.699908 -16.699908 -2.4180482e-08 5.0780395e-08 -9.1220769e-08 -3.2101072e-08 -16.699908 0 487768 -16.699908 -16.699908 -3.6703856e-09 -6.8289892e-09 -1.1781897e-08 7.5997294e-09 -16.699908 0 Loop time of 1.18873 on 1 procs for 679 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 = -16.6994089022 -16.6999076549 -16.6999076549 Force two-norm initial, final = 0.112525 9.35406e-12 Force max component initial, final = 0.101398 6.93672e-12 Final line search alpha, max atom move = 1 6.93672e-12 Iterations, force evaluations = 679 1357 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0102 | 1.0102 | 1.0102 | 0.0 | 84.98 Neigh | 0.018629 | 0.018629 | 0.018629 | 0.0 | 1.57 Comm | 0.041178 | 0.041178 | 0.041178 | 0.0 | 3.46 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.07 Other | | 0.1177 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63114 ave 63114 max 63114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63114 Ave neighs/atom = 544.086 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 : 487768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487768 -16.706086 -16.706086 -52.623838 38.747937 -43.433321 -153.18613 -16.706086 0 487800 -16.706441 -16.706441 -3.0189327 -11.407452 -2.5935291 4.9441828 -16.706441 0 487900 -16.706477 -16.706477 0.01546754 0.065886887 -0.084329028 0.064844761 -16.706477 0 488000 -16.706477 -16.706477 -0.041789275 -0.2133116 -0.12024903 0.20819281 -16.706477 0 488100 -16.706477 -16.706477 -0.004069976 0.0011526172 -0.0058932342 -0.0074693108 -16.706477 0 488123 -16.706477 -16.706477 4.3408758e-05 -0.00010017468 0.00026268789 -3.228694e-05 -16.706477 0 Loop time of 1.06992 on 1 procs for 355 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 = -16.706085876 -16.7064767105 -16.7064767105 Force two-norm initial, final = 0.101862 1.9516e-06 Force max component initial, final = 0.0901817 5.29397e-07 Final line search alpha, max atom move = 0.5 2.64699e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83198 | 0.83198 | 0.83198 | 0.0 | 77.76 Neigh | 0.013799 | 0.013799 | 0.013799 | 0.0 | 1.29 Comm | 0.037509 | 0.037509 | 0.037509 | 0.0 | 3.51 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.04 Other | | 0.1861 | | | 17.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 488123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488123 -16.710588 -16.710588 -34.028038 41.000415 -42.952565 -100.13196 -16.710588 0 488200 -16.710758 -16.710758 -1.2647538 -1.1245155 -2.0606892 -0.60905658 -16.710758 0 488300 -16.71076 -16.71076 -1.2885892 -1.5137729 -1.3708532 -0.98114166 -16.71076 0 488400 -16.71076 -16.71076 -0.159868 -0.35257869 0.46663722 -0.59366253 -16.71076 0 488500 -16.71076 -16.71076 -0.035269765 -0.031667709 -0.029827428 -0.044314157 -16.71076 0 488600 -16.71076 -16.71076 -0.0033603551 -0.0050720814 -0.0021689994 -0.0028399843 -16.71076 0 488700 -16.71076 -16.71076 -4.1999098e-05 0.00013518553 -4.1458196e-05 -0.00021972463 -16.71076 0 488781 -16.71076 -16.71076 3.9293389e-05 1.3972225e-05 2.6988134e-05 7.6919807e-05 -16.71076 0 Loop time of 1.10876 on 1 procs for 658 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 = -16.7105879046 -16.7107599218 -16.7107599218 Force two-norm initial, final = 0.0719156 5.3974e-08 Force max component initial, final = 0.0589324 4.52734e-08 Final line search alpha, max atom move = 1 4.52734e-08 Iterations, force evaluations = 658 1315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93081 | 0.93081 | 0.93081 | 0.0 | 83.95 Neigh | 0.01423 | 0.01423 | 0.01423 | 0.0 | 1.28 Comm | 0.041289 | 0.041289 | 0.041289 | 0.0 | 3.72 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.07 Other | | 0.1215 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 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 : 488781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488781 -16.711348 -16.711348 -4.1919903 41.455599 -37.950579 -16.080991 -16.711348 0 488800 -16.711356 -16.711356 -0.16451052 0.35054443 -0.30154293 -0.54253305 -16.711356 0 488900 -16.711356 -16.711356 -0.093089506 -0.038878428 -0.18799624 -0.052393851 -16.711356 0 489000 -16.711356 -16.711356 -0.011749981 -0.0056357407 0.010085158 -0.039699359 -16.711356 0 489100 -16.711356 -16.711356 -0.0073401104 -0.019468704 0.0080570138 -0.010608641 -16.711356 0 489156 -16.711356 -16.711356 -3.2951908e-06 1.7371303e-05 -3.3030749e-05 5.7738741e-06 -16.711356 0 Loop time of 0.6311 on 1 procs for 375 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 = -16.7113483047 -16.7113559247 -16.7113559247 Force two-norm initial, final = 0.0345818 2.02645e-07 Force max component initial, final = 0.0243945 4.5923e-08 Final line search alpha, max atom move = 0.5 2.29615e-08 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53016 | 0.53016 | 0.53016 | 0.0 | 84.01 Neigh | 0.00283 | 0.00283 | 0.00283 | 0.0 | 0.45 Comm | 0.024479 | 0.024479 | 0.024479 | 0.0 | 3.88 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.08 Other | | 0.073 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 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 : 489156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489156 -16.707405 -16.707405 33.487398 37.563104 -28.880581 91.779672 -16.707405 0 489200 -16.707533 -16.707533 -1.3457956 2.3404429 -3.4729148 -2.9049149 -16.707533 0 489300 -16.707536 -16.707536 -0.37884515 -0.41233012 -0.50314242 -0.22106291 -16.707536 0 489400 -16.707536 -16.707536 0.011157 0.017275094 0.0036107414 0.012585164 -16.707536 0 489500 -16.707536 -16.707536 7.5908241e-06 -4.523608e-06 0.0002266857 -0.00019938962 -16.707536 0 489600 -16.707536 -16.707536 3.3471951e-07 8.8977301e-07 6.6818591e-07 -5.5380039e-07 -16.707536 0 489610 -16.707536 -16.707536 -1.4364483e-06 -1.4638808e-06 -2.2621049e-06 -5.8335927e-07 -16.707536 0 Loop time of 0.927017 on 1 procs for 454 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 = -16.7074053163 -16.707536057 -16.707536057 Force two-norm initial, final = 0.0640258 2.67642e-09 Force max component initial, final = 0.0540065 1.33143e-09 Final line search alpha, max atom move = 1 1.33143e-09 Iterations, force evaluations = 454 907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75276 | 0.75276 | 0.75276 | 0.0 | 81.20 Neigh | 0.0089958 | 0.0089958 | 0.0089958 | 0.0 | 0.97 Comm | 0.045753 | 0.045753 | 0.045753 | 0.0 | 4.94 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.06 Other | | 0.1188 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 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 : 489610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489610 -16.699158 -16.699158 70.524876 29.827084 -18.345875 200.09342 -16.699158 0 489700 -16.699736 -16.699736 -3.4420377 -1.6278049 -3.7421467 -4.9561614 -16.699736 0 489800 -16.699737 -16.699737 -0.037587812 -0.0049949517 -0.080032341 -0.027736143 -16.699737 0 489900 -16.699737 -16.699737 0.0029074716 0.0051113264 -0.022062578 0.025673667 -16.699737 0 489965 -16.699737 -16.699737 -3.1302202e-06 -2.5009236e-05 1.0866886e-05 4.7516898e-06 -16.699737 0 Loop time of 0.990581 on 1 procs for 355 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6991580144 -16.699736976 -16.699736976 Force two-norm initial, final = 0.127243 9.27015e-07 Force max component initial, final = 0.11776 1.82227e-07 Final line search alpha, max atom move = 0.5 9.11137e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79222 | 0.79222 | 0.79222 | 0.0 | 79.98 Neigh | 0.057244 | 0.057244 | 0.057244 | 0.0 | 5.78 Comm | 0.022977 | 0.022977 | 0.022977 | 0.0 | 2.32 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.04 Other | | 0.1177 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63106 ave 63106 max 63106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63106 Ave neighs/atom = 544.017 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489965 -16.688199 -16.688199 97.949242 18.246306 -7.5516914 283.15311 -16.688199 0 490000 -16.689235 -16.689235 7.418648 23.180189 -7.2586602 6.3344158 -16.689235 0 490100 -16.68929 -16.68929 -0.16724044 0.0051747263 -0.24109181 -0.26580423 -16.68929 0 490200 -16.68929 -16.68929 -0.014529126 -0.012511098 -0.0043743453 -0.026701936 -16.68929 0 490300 -16.68929 -16.68929 -0.012793289 -0.0094279414 -0.015734555 -0.013217371 -16.68929 0 490396 -16.68929 -16.68929 -8.2556818e-06 -4.7701969e-05 -9.2326425e-06 3.2167566e-05 -16.68929 0 Loop time of 0.881331 on 1 procs for 431 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 = -16.6881987296 -16.6892902581 -16.6892902581 Force two-norm initial, final = 0.177821 1.95319e-07 Force max component initial, final = 0.166696 3.71729e-08 Final line search alpha, max atom move = 0.5 1.85864e-08 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7555 | 0.7555 | 0.7555 | 0.0 | 85.72 Neigh | 0.016904 | 0.016904 | 0.016904 | 0.0 | 1.92 Comm | 0.024884 | 0.024884 | 0.024884 | 0.0 | 2.82 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.06 Other | | 0.08343 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 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 : 490396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490396 -16.676315 -16.676315 109.0581 4.2615087 -0.30154907 323.21435 -16.676315 0 490400 -16.676956 -16.676956 -330.46398 -461.71558 -480.63527 -49.041092 -16.676956 0 490500 -16.6777 -16.6777 6.1143119 9.1073917 13.024657 -3.7891129 -16.6777 0 490600 -16.677704 -16.677704 0.040962479 0.14472244 -0.28734351 0.26550851 -16.677704 0 490700 -16.677704 -16.677704 -0.0059276297 -0.13710633 -0.003561806 0.12288525 -16.677704 0 490800 -16.677704 -16.677704 -0.00052528474 0.001047739 -0.00027323867 -0.0023503546 -16.677704 0 490817 -16.677704 -16.677704 0.0025750056 0.0060903519 0.001953877 -0.00031921195 -16.677704 0 Loop time of 1.05861 on 1 procs for 421 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 = -16.6763151166 -16.6777042764 -16.6777042764 Force two-norm initial, final = 0.202575 3.81657e-06 Force max component initial, final = 0.190366 3.58936e-06 Final line search alpha, max atom move = 1 3.58936e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86821 | 0.86821 | 0.86821 | 0.0 | 82.01 Neigh | 0.050079 | 0.050079 | 0.050079 | 0.0 | 4.73 Comm | 0.037625 | 0.037625 | 0.037625 | 0.0 | 3.55 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.05 Other | | 0.102 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 Neighbor list builds = 17 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 : 490817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490817 -16.664738 -16.664738 110.90981 -4.3242381 3.8387485 333.21491 -16.664738 0 490900 -16.666163 -16.666163 -2.2606516 -3.1309067 -6.0806421 2.4295941 -16.666163 0 491000 -16.66617 -16.66617 -0.10629339 -0.040780139 0.14249093 -0.42059096 -16.66617 0 491100 -16.66617 -16.66617 -0.019808789 -0.11920239 0.10586685 -0.04609083 -16.66617 0 491200 -16.66617 -16.66617 0.0005377434 -0.015828267 0.015758737 0.0016827602 -16.66617 0 491300 -16.66617 -16.66617 -0.00018057408 0.00018146483 -0.00033611232 -0.00038707476 -16.66617 0 491400 -16.66617 -16.66617 -2.3112802e-06 -1.4915362e-06 -2.8530505e-06 -2.5892541e-06 -16.66617 0 491469 -16.66617 -16.66617 -1.6915593e-08 3.1545495e-08 -2.3715245e-08 -5.857703e-08 -16.66617 0 Loop time of 1.14523 on 1 procs for 652 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6647379385 -16.6661704962 -16.6661704962 Force two-norm initial, final = 0.208543 4.17821e-11 Force max component initial, final = 0.196357 3.45162e-11 Final line search alpha, max atom move = 1 3.45162e-11 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94808 | 0.94808 | 0.94808 | 0.0 | 82.79 Neigh | 0.033489 | 0.033489 | 0.033489 | 0.0 | 2.92 Comm | 0.039356 | 0.039356 | 0.039356 | 0.0 | 3.44 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.06 Other | | 0.1234 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491469 -16.654116 -16.654116 104.54839 -11.130837 6.5017488 318.27425 -16.654116 0 491500 -16.655302 -16.655302 -4.0772759 3.0447139 -22.089551 6.8130093 -16.655302 0 491600 -16.655407 -16.655407 0.10762789 -0.1047142 0.00040087549 0.427197 -16.655407 0 491700 -16.655407 -16.655407 0.17051046 0.186565 0.19488115 0.13008525 -16.655407 0 491800 -16.655407 -16.655407 0.072914344 0.068276472 0.1401015 0.010365056 -16.655407 0 491900 -16.655408 -16.655408 -0.040491574 -0.079808553 -0.0090390141 -0.032627154 -16.655408 0 492000 -16.655408 -16.655408 0.00021222447 -9.9254277e-05 0.00050019428 0.00023573341 -16.655408 0 492083 -16.655408 -16.655408 3.8464179e-06 -6.9937541e-05 2.5430639e-06 7.8933731e-05 -16.655408 0 Loop time of 1.66734 on 1 procs for 614 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 = -16.654115548 -16.6554075139 -16.6554075139 Force two-norm initial, final = 0.199081 1.5635e-07 Force max component initial, final = 0.187653 4.65373e-08 Final line search alpha, max atom move = 1 4.65373e-08 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4008 | 1.4008 | 1.4008 | 0.0 | 84.01 Neigh | 0.047949 | 0.047949 | 0.047949 | 0.0 | 2.88 Comm | 0.05157 | 0.05157 | 0.05157 | 0.0 | 3.09 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.05 Other | | 0.1661 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 19 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492083 -16.652353 -16.652353 27.38297 6.5025106 -8.5263867 84.172785 -16.652353 0 492100 -16.652437 -16.652437 0.75663501 -1.8309264 -6.9234631 11.024295 -16.652437 0 492200 -16.652449 -16.652449 -0.72066775 -1.0518429 0.66896382 -1.7791242 -16.652449 0 492300 -16.652449 -16.652449 -0.18361388 -0.13087903 -0.44444429 0.024481678 -16.652449 0 492400 -16.652449 -16.652449 -0.01400947 -0.020224181 0.00088834918 -0.022692579 -16.652449 0 492438 -16.652449 -16.652449 7.7741532e-07 -3.1963786e-05 6.1773046e-05 -2.7477014e-05 -16.652449 0 Loop time of 0.744074 on 1 procs for 355 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6523530244 -16.6524492677 -16.6524492677 Force two-norm initial, final = 0.0528592 3.46091e-07 Force max component initial, final = 0.0496543 6.34995e-08 Final line search alpha, max atom move = 0.5 3.17497e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63456 | 0.63456 | 0.63456 | 0.0 | 85.28 Neigh | 0.0051901 | 0.0051901 | 0.0051901 | 0.0 | 0.70 Comm | 0.023509 | 0.023509 | 0.023509 | 0.0 | 3.16 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.06 Other | | 0.08022 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492438 -16.641761 -16.641761 95.650958 -12.554328 4.459829 295.04737 -16.641761 0 492500 -16.642823 -16.642823 1.3178207 -3.2433396 12.197103 -5.0003011 -16.642823 0 492600 -16.642845 -16.642845 -0.75801383 0.2667527 -2.8143222 0.27352801 -16.642845 0 492700 -16.642845 -16.642845 0.085030485 0.036329179 0.072389169 0.14637311 -16.642845 0 492789 -16.642845 -16.642845 0.00022325348 -4.3049673e-06 0.00017622031 0.00049784509 -16.642845 0 Loop time of 0.596685 on 1 procs for 351 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6417606366 -16.6428449496 -16.6428449496 Force two-norm initial, final = 0.184151 5.02096e-07 Force max component initial, final = 0.174077 2.93723e-07 Final line search alpha, max atom move = 1 2.93723e-07 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48436 | 0.48436 | 0.48436 | 0.0 | 81.17 Neigh | 0.022441 | 0.022441 | 0.022441 | 0.0 | 3.76 Comm | 0.02362 | 0.02362 | 0.02362 | 0.0 | 3.96 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.08 Other | | 0.06572 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 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 : 492789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492789 -16.633818 -16.633818 80.473447 -16.370813 5.2836266 252.50753 -16.633818 0 492800 -16.634472 -16.634472 -12.134902 -14.176662 -12.327135 -9.9009101 -16.634472 0 492900 -16.634626 -16.634626 -1.2070287 -3.0391964 -0.54060607 -0.041283577 -16.634626 0 493000 -16.634628 -16.634628 0.55040328 0.58276389 0.4421731 0.62627285 -16.634628 0 493070 -16.634628 -16.634628 -0.0025084652 0.0086360206 -0.0056115866 -0.01054983 -16.634628 0 Loop time of 0.490077 on 1 procs for 281 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6338175525 -16.6346280516 -16.6346280516 Force two-norm initial, final = 0.157838 8.88014e-06 Force max component initial, final = 0.149055 6.2275e-06 Final line search alpha, max atom move = 1 6.2275e-06 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39511 | 0.39511 | 0.39511 | 0.0 | 80.62 Neigh | 0.020985 | 0.020985 | 0.020985 | 0.0 | 4.28 Comm | 0.01944 | 0.01944 | 0.01944 | 0.0 | 3.97 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.08 Other | | 0.05409 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62898 ave 62898 max 62898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62898 Ave neighs/atom = 542.224 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493070 -16.627222 -16.627222 67.000669 -15.433673 4.5208015 211.91488 -16.627222 0 493100 -16.627759 -16.627759 0.1201113 2.9940093 -1.3217475 -1.3119279 -16.627759 0 493200 -16.627796 -16.627796 0.41272533 0.063074376 -0.49015147 1.6652531 -16.627796 0 493300 -16.627797 -16.627797 -0.39714936 -0.59936509 -0.5078495 -0.084233498 -16.627797 0 493400 -16.627797 -16.627797 0.044183716 -0.18211827 0.003667064 0.31100235 -16.627797 0 493500 -16.627797 -16.627797 0.015065247 0.049855442 0.046535909 -0.05119561 -16.627797 0 493600 -16.627797 -16.627797 3.914898e-05 1.0963415e-05 5.3516846e-06 0.00010113184 -16.627797 0 493700 -16.627797 -16.627797 -1.059432e-05 -3.0806118e-05 -3.0479111e-05 2.9502268e-05 -16.627797 0 493776 -16.627797 -16.627797 -1.1971471e-07 -1.0190811e-07 -1.4074584e-07 -1.1649018e-07 -16.627797 0 Loop time of 1.42175 on 1 procs for 706 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6272216255 -16.6277966631 -16.6277966631 Force two-norm initial, final = 0.132425 2.72764e-10 Force max component initial, final = 0.125148 8.31471e-11 Final line search alpha, max atom move = 0.5 4.15736e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1906 | 1.1906 | 1.1906 | 0.0 | 83.74 Neigh | 0.045288 | 0.045288 | 0.045288 | 0.0 | 3.19 Comm | 0.046557 | 0.046557 | 0.046557 | 0.0 | 3.27 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.02 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.06 Other | | 0.1381 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493776 -16.621934 -16.621934 52.452905 -15.263674 3.1254488 169.49694 -16.621934 0 493800 -16.622281 -16.622281 0.33166484 -4.9519756 4.4580315 1.4889386 -16.622281 0 493900 -16.622308 -16.622308 -0.08803547 0.59614248 -1.0225634 0.16231452 -16.622308 0 494000 -16.622309 -16.622309 0.097118557 0.77391448 -0.20329973 -0.27925908 -16.622309 0 494100 -16.622309 -16.622309 -0.067773088 0.10720488 -0.16760947 -0.14291468 -16.622309 0 494200 -16.622309 -16.622309 -0.00063822879 0.0030471652 -0.010891594 0.005929742 -16.622309 0 494300 -16.622309 -16.622309 -0.00026303314 -0.00057459356 -0.0013590837 0.0011445778 -16.622309 0 494400 -16.622309 -16.622309 -0.00064315037 -0.0006770149 -0.00063234774 -0.00062008848 -16.622309 0 494424 -16.622309 -16.622309 1.3507973e-05 -1.1130872e-05 4.3324104e-06 4.732238e-05 -16.622309 0 Loop time of 1.51614 on 1 procs for 648 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 = -16.6219336316 -16.6223091262 -16.6223091262 Force two-norm initial, final = 0.106055 3.98354e-08 Force max component initial, final = 0.100136 2.79573e-08 Final line search alpha, max atom move = 1 2.79573e-08 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2718 | 1.2718 | 1.2718 | 0.0 | 83.88 Neigh | 0.013822 | 0.013822 | 0.013822 | 0.0 | 0.91 Comm | 0.066275 | 0.066275 | 0.066275 | 0.0 | 4.37 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.02 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.06 Other | | 0.1631 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 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 : 494424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494424 -16.617898 -16.617898 40.483925 -11.742132 2.9227991 130.27111 -16.617898 0 494500 -16.61812 -16.61812 -0.14884599 -0.1274277 -2.2612833 1.942173 -16.61812 0 494600 -16.618121 -16.618121 -0.1384683 -0.16302007 0.19767862 -0.45006346 -16.618121 0 494700 -16.618121 -16.618121 -0.027678498 -0.010316371 -0.02447355 -0.048245574 -16.618121 0 494800 -16.618121 -16.618121 -0.00022833701 2.6938494e-05 -0.00080075535 8.8805821e-05 -16.618121 0 494900 -16.618121 -16.618121 -2.521469e-05 -5.788515e-05 3.1774022e-05 -4.9532941e-05 -16.618121 0 495000 -16.618121 -16.618121 -9.0447764e-08 -2.591114e-09 -2.2189227e-07 -4.6859909e-08 -16.618121 0 495065 -16.618121 -16.618121 4.8438813e-09 2.1900864e-09 7.3681932e-09 4.9733642e-09 -16.618121 0 Loop time of 1.09114 on 1 procs for 641 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 = -16.6178982399 -16.6181214842 -16.6181214842 Force two-norm initial, final = 0.0814432 1.4249e-11 Force max component initial, final = 0.0769859 4.35531e-12 Final line search alpha, max atom move = 1 4.35531e-12 Iterations, force evaluations = 641 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91172 | 0.91172 | 0.91172 | 0.0 | 83.56 Neigh | 0.013757 | 0.013757 | 0.013757 | 0.0 | 1.26 Comm | 0.042082 | 0.042082 | 0.042082 | 0.0 | 3.86 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.08 Other | | 0.1226 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 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 : 495065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495065 -16.615068 -16.615068 28.395189 -8.8838129 2.6316362 91.437742 -16.615068 0 495100 -16.615175 -16.615175 1.4091203 -1.4990031 3.7293722 1.9969917 -16.615175 0 495200 -16.61518 -16.61518 0.39868035 0.18223271 -0.20940981 1.2232182 -16.61518 0 495300 -16.61518 -16.61518 0.042120879 0.10155779 -0.074713404 0.099518251 -16.61518 0 495400 -16.61518 -16.61518 0.019623997 0.033387565 -0.047088247 0.072572673 -16.61518 0 495500 -16.61518 -16.61518 -2.0024013e-05 -3.7194875e-05 -9.1090159e-05 6.8212996e-05 -16.61518 0 495600 -16.61518 -16.61518 -3.4794255e-07 -6.1956995e-07 -5.7592872e-07 1.5167101e-07 -16.61518 0 495700 -16.61518 -16.61518 -4.1562196e-09 -5.849039e-10 -5.3469187e-09 -6.5368362e-09 -16.61518 0 495726 -16.61518 -16.61518 -1.3715567e-09 -2.1585942e-09 -9.1864643e-12 -1.9468894e-09 -16.61518 0 Loop time of 1.4142 on 1 procs for 661 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 = -16.6150683913 -16.6151797879 -16.6151797879 Force two-norm initial, final = 0.0571778 1.73845e-12 Force max component initial, final = 0.0540499 1.27621e-12 Final line search alpha, max atom move = 1 1.27621e-12 Iterations, force evaluations = 661 1321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2121 | 1.2121 | 1.2121 | 0.0 | 85.71 Neigh | 0.0078106 | 0.0078106 | 0.0078106 | 0.0 | 0.55 Comm | 0.055443 | 0.055443 | 0.055443 | 0.0 | 3.92 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.06 Other | | 0.1378 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 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 : 495726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495726 -16.613401 -16.613401 16.618578 -5.0454642 1.2765102 53.624687 -16.613401 0 495800 -16.613439 -16.613439 -1.7068808 -2.152181 -2.5190384 -0.44942295 -16.613439 0 495900 -16.613439 -16.613439 0.0023012479 0.017922819 -0.10702658 0.096007504 -16.613439 0 496000 -16.613439 -16.613439 -0.029452843 0.043158882 -0.10670778 -0.024809637 -16.613439 0 496100 -16.613439 -16.613439 0.0053295328 -0.0054022336 0.0060531601 0.015337672 -16.613439 0 496200 -16.613439 -16.613439 0.0057609416 -0.0015636821 0.014130464 0.0047160431 -16.613439 0 496211 -16.613439 -16.613439 0.0076068715 0.014537788 0.0022757741 0.0060070526 -16.613439 0 Loop time of 1.14001 on 1 procs for 485 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 = -16.6134005129 -16.6134394334 -16.6134394334 Force two-norm initial, final = 0.0335112 9.51548e-06 Force max component initial, final = 0.0317037 8.59591e-06 Final line search alpha, max atom move = 1 8.59591e-06 Iterations, force evaluations = 485 969 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97741 | 0.97741 | 0.97741 | 0.0 | 85.74 Neigh | 0.0050409 | 0.0050409 | 0.0050409 | 0.0 | 0.44 Comm | 0.053152 | 0.053152 | 0.053152 | 0.0 | 4.66 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.05 Other | | 0.1037 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 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 : 496211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496211 -16.612885 -16.612885 5.7047712 -0.59881233 0.42308691 17.290039 -16.612885 0 496300 -16.612889 -16.612889 -0.30670225 -0.13460311 -0.36353581 -0.42196785 -16.612889 0 496400 -16.612889 -16.612889 -0.14828071 -0.16373124 0.065513687 -0.34662459 -16.612889 0 496500 -16.612889 -16.612889 -0.032259908 -0.0034578504 -0.029632956 -0.063688916 -16.612889 0 496600 -16.612889 -16.612889 -0.0029343676 -0.0060799982 0.0014680871 -0.0041911917 -16.612889 0 496673 -16.612889 -16.612889 0.0014081504 1.2383001e-05 0.0025776384 0.0016344298 -16.612889 0 Loop time of 1.0171 on 1 procs for 462 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 = -16.6128847629 -16.6128888141 -16.6128888141 Force two-norm initial, final = 0.0107536 1.83144e-06 Force max component initial, final = 0.0102232 1.52415e-06 Final line search alpha, max atom move = 1 1.52415e-06 Iterations, force evaluations = 462 923 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87395 | 0.87395 | 0.87395 | 0.0 | 85.93 Neigh | 0.002661 | 0.002661 | 0.002661 | 0.0 | 0.26 Comm | 0.050454 | 0.050454 | 0.050454 | 0.0 | 4.96 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.01 Modify | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.05 Other | | 0.08942 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496673 -16.613509 -16.613509 -5.3218245 2.5021926 -0.14929998 -18.318366 -16.613509 0 496700 -16.613514 -16.613514 -0.82001957 -2.4332719 -0.47268008 0.44589332 -16.613514 0 496800 -16.613514 -16.613514 0.0062628393 0.004347789 0.016464994 -0.0020242654 -16.613514 0 496889 -16.613514 -16.613514 -0.00029464351 -0.00045279421 -0.00020589021 -0.00022524611 -16.613514 0 Loop time of 0.338 on 1 procs for 216 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 = -16.6135092861 -16.6135140513 -16.6135140513 Force two-norm initial, final = 0.0115043 3.42255e-07 Force max component initial, final = 0.0108316 2.67725e-07 Final line search alpha, max atom move = 1 2.67725e-07 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28695 | 0.28695 | 0.28695 | 0.0 | 84.90 Neigh | 0.001941 | 0.001941 | 0.001941 | 0.0 | 0.57 Comm | 0.012477 | 0.012477 | 0.012477 | 0.0 | 3.69 Output | 4.3631e-05 | 4.3631e-05 | 4.3631e-05 | 0.0 | 0.01 Modify | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.07 Other | | 0.03636 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496889 -16.615277 -16.615277 -16.540723 4.8937519 -1.2159045 -53.300016 -16.615277 0 496900 -16.61531 -16.61531 -0.97849681 2.0910616 0.31598934 -5.3425414 -16.61531 0 497000 -16.615317 -16.615317 -0.56918265 -3.0148612 -0.83981428 2.1471276 -16.615317 0 497100 -16.615318 -16.615318 -0.071188667 0.057582764 -0.304268 0.033119239 -16.615318 0 497200 -16.615318 -16.615318 0.040747872 0.099867487 0.04895893 -0.026582802 -16.615318 0 497300 -16.615318 -16.615318 -0.045092789 -0.019115856 -0.02372788 -0.09243463 -16.615318 0 497400 -16.615318 -16.615318 -9.3248093e-05 4.0856865e-05 -0.00011067961 -0.00020992153 -16.615318 0 497422 -16.615318 -16.615318 -0.00022741948 -6.1875202e-05 -0.00055646188 -6.392135e-05 -16.615318 0 Loop time of 0.934772 on 1 procs for 533 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6152771027 -16.6153176762 -16.6153176762 Force two-norm initial, final = 0.0332958 3.4698e-07 Force max component initial, final = 0.031515 3.2899e-07 Final line search alpha, max atom move = 1 3.2899e-07 Iterations, force evaluations = 533 1065 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81012 | 0.81012 | 0.81012 | 0.0 | 86.66 Neigh | 0.0069714 | 0.0069714 | 0.0069714 | 0.0 | 0.75 Comm | 0.030589 | 0.030589 | 0.030589 | 0.0 | 3.27 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.06 Other | | 0.08633 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 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 : 497422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497422 -16.618216 -16.618216 -26.703277 8.8378482 -2.0329556 -86.914725 -16.618216 0 497500 -16.618325 -16.618325 0.34319952 -1.4236005 -0.35271314 2.8059122 -16.618325 0 497600 -16.618326 -16.618326 0.085745008 0.0055798029 -0.033234733 0.28488995 -16.618326 0 497700 -16.618326 -16.618326 -0.12468592 -0.13582704 -0.041515625 -0.19671509 -16.618326 0 497800 -16.618326 -16.618326 0.0047208373 0.025818009 0.0098667194 -0.021522217 -16.618326 0 497900 -16.618326 -16.618326 0.013723271 0.010195886 0.013332689 0.01764124 -16.618326 0 498000 -16.618326 -16.618326 -0.00060449383 0.00013254376 -0.0031133272 0.0011673019 -16.618326 0 498100 -16.618326 -16.618326 -0.0001070162 -0.00015392655 -4.7487035e-05 -0.00011963502 -16.618326 0 498156 -16.618326 -16.618326 -3.6161517e-10 6.5464922e-08 5.2225783e-08 -1.1877555e-07 -16.618326 0 Loop time of 1.42348 on 1 procs for 734 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6182155557 -16.6183260359 -16.6183260359 Force two-norm initial, final = 0.0543657 5.47476e-10 Force max component initial, final = 0.0513851 1.31446e-10 Final line search alpha, max atom move = 0.5 6.57228e-11 Iterations, force evaluations = 734 1467 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1895 | 1.1895 | 1.1895 | 0.0 | 83.57 Neigh | 0.012598 | 0.012598 | 0.012598 | 0.0 | 0.89 Comm | 0.042819 | 0.042819 | 0.042819 | 0.0 | 3.01 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.06 Other | | 0.1775 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498156 -16.622364 -16.622364 -37.476438 9.6102079 -1.8022228 -120.2373 -16.622364 0 498200 -16.62257 -16.62257 -8.6398103 -8.7966657 -7.9592222 -9.1635431 -16.62257 0 498300 -16.622579 -16.622579 0.068580403 -0.67147669 0.090186551 0.78703135 -16.622579 0 498400 -16.62258 -16.62258 0.035373505 0.092744152 0.032988107 -0.019611744 -16.62258 0 498500 -16.62258 -16.62258 -0.038241731 -0.0030177087 -0.028199682 -0.083507802 -16.62258 0 498600 -16.62258 -16.62258 0.0031063634 0.01168482 0.0086888113 -0.011054541 -16.62258 0 498700 -16.62258 -16.62258 0.0011178493 7.313571e-05 -0.00035368765 0.0036340999 -16.62258 0 498717 -16.62258 -16.62258 -0.0013515029 -0.00034075513 0.00050030405 -0.0042140577 -16.62258 0 Loop time of 0.888803 on 1 procs for 561 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.622364305 -16.6225799377 -16.6225799377 Force two-norm initial, final = 0.0750795 2.6545e-06 Force max component initial, final = 0.0710732 2.49096e-06 Final line search alpha, max atom move = 1 2.49096e-06 Iterations, force evaluations = 561 1121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73993 | 0.73993 | 0.73993 | 0.0 | 83.25 Neigh | 0.019031 | 0.019031 | 0.019031 | 0.0 | 2.14 Comm | 0.033521 | 0.033521 | 0.033521 | 0.0 | 3.77 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.06 Other | | 0.0956 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62899 ave 62899 max 62899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62899 Ave neighs/atom = 542.233 Neighbor list builds = 13 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 : 498717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498717 -16.627769 -16.627769 -48.192376 11.896935 -3.3902432 -153.08382 -16.627769 0 498800 -16.628125 -16.628125 -0.68539679 -0.58060326 -0.91445298 -0.56113414 -16.628125 0 498900 -16.628126 -16.628126 -0.057870084 -0.023267624 -0.072499579 -0.077843048 -16.628126 0 499000 -16.628126 -16.628126 0.00014315471 0.00018750166 -0.00017903174 0.00042099422 -16.628126 0 499100 -16.628126 -16.628126 7.8017943e-08 -3.5911431e-06 3.1214819e-06 7.0371508e-07 -16.628126 0 499200 -16.628126 -16.628126 -2.4387841e-09 -4.1614579e-08 -3.7070257e-10 3.4668929e-08 -16.628126 0 499285 -16.628126 -16.628126 3.3089159e-09 3.0333968e-09 5.270704e-09 1.622647e-09 -16.628126 0 Loop time of 1.02521 on 1 procs for 568 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.62776949 -16.6281264676 -16.6281264676 Force two-norm initial, final = 0.0956019 3.7664e-12 Force max component initial, final = 0.0904667 3.1139e-12 Final line search alpha, max atom move = 1 3.1139e-12 Iterations, force evaluations = 568 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86681 | 0.86681 | 0.86681 | 0.0 | 84.55 Neigh | 0.012235 | 0.012235 | 0.012235 | 0.0 | 1.19 Comm | 0.048882 | 0.048882 | 0.048882 | 0.0 | 4.77 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.07 Other | | 0.09645 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62851 ave 62851 max 62851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62851 Ave neighs/atom = 541.819 Neighbor list builds = 11 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 : 499285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499285 -16.634493 -16.634493 -57.94149 13.557683 -3.6538753 -183.72828 -16.634493 0 499300 -16.634942 -16.634942 -32.892143 -84.177829 33.896753 -48.395354 -16.634942 0 499400 -16.63502 -16.63502 1.9280183 4.6407466 0.66776142 0.47554693 -16.63502 0 499500 -16.635021 -16.635021 -0.019191562 -0.042336033 -0.020094524 0.0048558723 -16.635021 0 499600 -16.635021 -16.635021 -0.0035584814 -0.001218209 -0.0060632546 -0.0033939806 -16.635021 0 499700 -16.635021 -16.635021 0.0013067454 0.00013722065 0.0015017166 0.0022812988 -16.635021 0 499787 -16.635021 -16.635021 -3.1962028e-05 -3.0070524e-05 3.8936685e-05 -0.00010475224 -16.635021 0 Loop time of 1.54707 on 1 procs for 502 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 = -16.6344928567 -16.6350211095 -16.6350211095 Force two-norm initial, final = 0.114812 6.90591e-08 Force max component initial, final = 0.108542 6.18851e-08 Final line search alpha, max atom move = 1 6.18851e-08 Iterations, force evaluations = 502 1003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3394 | 1.3394 | 1.3394 | 0.0 | 86.57 Neigh | 0.015042 | 0.015042 | 0.015042 | 0.0 | 0.97 Comm | 0.038239 | 0.038239 | 0.038239 | 0.0 | 2.47 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.01 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.04 Other | | 0.1537 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62835 ave 62835 max 62835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62835 Ave neighs/atom = 541.681 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 : 499787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499787 -16.642568 -16.642568 -68.805982 12.340972 -4.0275886 -214.73133 -16.642568 0 499800 -16.643167 -16.643167 36.83078 21.596403 32.920445 55.975491 -16.643167 0 499900 -16.643301 -16.643301 -0.56169333 -0.31008349 -0.8661246 -0.5088719 -16.643301 0 500000 -16.643302 -16.643302 0.13348131 0.18785107 0.13935654 0.073236331 -16.643302 0 500100 -16.643302 -16.643302 -0.0028434613 0.023605665 0.01292259 -0.04505864 -16.643302 0 500200 -16.643302 -16.643302 0.0025470008 0.036578176 0.059445912 -0.088383085 -16.643302 0 500300 -16.643302 -16.643302 0.0016518865 0.0025680311 0.0027810495 -0.00039342105 -16.643302 0 500400 -16.643302 -16.643302 4.4228341e-05 5.2015244e-05 4.8255789e-05 3.2413989e-05 -16.643302 0 500500 -16.643302 -16.643302 7.1629423e-06 1.1981521e-05 1.3094431e-06 8.1978625e-06 -16.643302 0 500595 -16.643302 -16.643302 -4.6730252e-07 -2.0451974e-06 2.1211929e-07 4.3117055e-07 -16.643302 0 Loop time of 1.42617 on 1 procs for 808 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 = -16.6425682166 -16.6433015927 -16.6433015927 Force two-norm initial, final = 0.134067 1.24849e-09 Force max component initial, final = 0.126809 1.20718e-09 Final line search alpha, max atom move = 1 1.20718e-09 Iterations, force evaluations = 808 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1554 | 1.1554 | 1.1554 | 0.0 | 81.01 Neigh | 0.055124 | 0.055124 | 0.055124 | 0.0 | 3.87 Comm | 0.053204 | 0.053204 | 0.053204 | 0.0 | 3.73 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.02 Modify | 0.00097656 | 0.00097656 | 0.00097656 | 0.0 | 0.07 Other | | 0.1612 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62883 ave 62883 max 62883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62883 Ave neighs/atom = 542.095 Neighbor list builds = 21 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 : 500595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500595 -16.652 -16.652 -78.628565 10.240348 -3.9522379 -242.1738 -16.652 0 500600 -16.652606 -16.652606 -69.847869 -24.127631 -24.922804 -160.49317 -16.652606 0 500700 -16.652953 -16.652953 -1.7897519 -6.3766755 -0.023419487 1.0308393 -16.652953 0 500800 -16.652956 -16.652956 -0.18862715 0.057748823 0.61903162 -1.2426619 -16.652956 0 500900 -16.652957 -16.652957 0.48910627 0.79965514 0.053343123 0.61432054 -16.652957 0 501000 -16.652957 -16.652957 0.043464951 0.1033125 0.00048240455 0.026599945 -16.652957 0 501100 -16.652957 -16.652957 3.1506983e-05 -3.3589021e-05 0.00015227536 -2.4165392e-05 -16.652957 0 501200 -16.652957 -16.652957 2.0553315e-06 3.3062392e-06 8.08303e-07 2.0514524e-06 -16.652957 0 501222 -16.652957 -16.652957 -7.7305635e-07 -3.9037041e-07 -1.4250363e-06 -5.0376238e-07 -16.652957 0 Loop time of 1.93293 on 1 procs for 627 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 = -16.6520002872 -16.6529565903 -16.6529565903 Force two-norm initial, final = 0.151187 9.56626e-10 Force max component initial, final = 0.142952 8.40797e-10 Final line search alpha, max atom move = 1 8.40797e-10 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5759 | 1.5759 | 1.5759 | 0.0 | 81.53 Neigh | 0.019574 | 0.019574 | 0.019574 | 0.0 | 1.01 Comm | 0.095396 | 0.095396 | 0.095396 | 0.0 | 4.94 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.05 Other | | 0.2409 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 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 : 501222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501222 -16.662709 -16.662709 -86.770528 7.4072983 -3.4103139 -264.30857 -16.662709 0 501300 -16.663867 -16.663867 4.4300832 4.594833 -4.0919564 12.787373 -16.663867 0 501400 -16.663875 -16.663875 -0.16153371 0.83754617 -0.36983149 -0.95231581 -16.663875 0 501500 -16.663876 -16.663876 -0.038299456 -0.21057623 0.013914563 0.081763298 -16.663876 0 501600 -16.663876 -16.663876 -0.0031266059 -0.010925738 -0.0013021688 0.0028480896 -16.663876 0 501644 -16.663876 -16.663876 -0.0012437923 -0.0016590896 -0.0016879396 -0.00038434781 -16.663876 0 Loop time of 1.50843 on 1 procs for 422 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 = -16.6627089314 -16.6638757427 -16.6638757427 Force two-norm initial, final = 0.16508 1.87904e-06 Force max component initial, final = 0.155938 9.95376e-07 Final line search alpha, max atom move = 1 9.95376e-07 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1701 | 1.1701 | 1.1701 | 0.0 | 77.57 Neigh | 0.10672 | 0.10672 | 0.10672 | 0.0 | 7.07 Comm | 0.05384 | 0.05384 | 0.05384 | 0.0 | 3.57 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.04 Other | | 0.177 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501644 -16.674414 -16.674414 -92.557069 2.3217229 -2.1569964 -277.83593 -16.674414 0 501700 -16.675692 -16.675692 3.7882627 3.4800904 3.257041 4.6276568 -16.675692 0 501800 -16.675727 -16.675727 0.17911148 0.0019140344 0.78100401 -0.24558361 -16.675727 0 501900 -16.675727 -16.675727 0.079650312 -0.018483553 0.02775181 0.22968268 -16.675727 0 502000 -16.675727 -16.675727 -1.1345885e-05 -8.7209697e-05 1.2301176e-05 4.0870865e-05 -16.675727 0 502006 -16.675727 -16.675727 -3.5836213e-06 2.0327404e-06 -1.2816797e-05 3.3193003e-08 -16.675727 0 Loop time of 0.920751 on 1 procs for 362 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 = -16.6744140013 -16.6757268648 -16.6757268648 Force two-norm initial, final = 0.173643 4.40036e-07 Force max component initial, final = 0.16383 9.4823e-08 Final line search alpha, max atom move = 0.5 4.74115e-08 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72939 | 0.72939 | 0.72939 | 0.0 | 79.22 Neigh | 0.057691 | 0.057691 | 0.057691 | 0.0 | 6.27 Comm | 0.022798 | 0.022798 | 0.022798 | 0.0 | 2.48 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.04 Other | | 0.1103 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502006 -16.686534 -16.686534 -93.514527 -6.3536387 2.6227991 -276.81274 -16.686534 0 502100 -16.68786 -16.68786 -6.9835932 -10.742223 -3.6743268 -6.5342298 -16.68786 0 502200 -16.687861 -16.687861 -0.13558319 -0.35851365 -0.031546095 -0.01668983 -16.687861 0 502300 -16.687861 -16.687861 -0.0023342782 -0.0011494831 -0.0029702035 -0.002883148 -16.687861 0 502400 -16.687861 -16.687861 -0.00074907993 -0.00051564553 -0.0018516724 0.00012007813 -16.687861 0 502500 -16.687861 -16.687861 5.2190876e-05 0.00011414784 5.1067296e-05 -8.6425098e-06 -16.687861 0 502600 -16.687861 -16.687861 -9.5724542e-06 -9.8787725e-06 -1.9380582e-05 5.4199209e-07 -16.687861 0 502700 -16.687861 -16.687861 2.0551043e-07 3.6321268e-07 2.2695948e-07 2.6359122e-08 -16.687861 0 502800 -16.687861 -16.687861 3.2904664e-09 3.1751745e-09 8.2544844e-09 -1.5582596e-09 -16.687861 0 502816 -16.687861 -16.687861 -1.5877363e-08 -2.0531136e-08 -1.4441364e-08 -1.2659589e-08 -16.687861 0 Loop time of 1.72845 on 1 procs for 810 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 = -16.6865338267 -16.68786136 -16.68786136 Force two-norm initial, final = 0.173246 1.66913e-11 Force max component initial, final = 0.163135 1.20916e-11 Final line search alpha, max atom move = 1 1.20916e-11 Iterations, force evaluations = 810 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4183 | 1.4183 | 1.4183 | 0.0 | 82.06 Neigh | 0.036198 | 0.036198 | 0.036198 | 0.0 | 2.09 Comm | 0.06496 | 0.06496 | 0.06496 | 0.0 | 3.76 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.05 Other | | 0.2078 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502816 -16.698074 -16.698074 -87.616104 -17.181649 8.4837106 -254.15037 -16.698074 0 502900 -16.699204 -16.699204 0.67112597 2.7167855 -0.99250693 0.28909934 -16.699204 0 503000 -16.699208 -16.699208 -0.2148214 0.3850544 -0.90524715 -0.12427145 -16.699208 0 503100 -16.699208 -16.699208 0.39643756 0.77907748 -0.023010447 0.43324566 -16.699208 0 503200 -16.699208 -16.699208 -0.0056663849 -0.0037249528 -0.0021159784 -0.011158223 -16.699208 0 503300 -16.699208 -16.699208 -0.0014559618 -0.0015669503 -0.0011229545 -0.0016779806 -16.699208 0 503400 -16.699208 -16.699208 -0.0001836272 -6.3355025e-05 -0.00022723515 -0.00026029144 -16.699208 0 503500 -16.699208 -16.699208 -1.7349142e-06 -1.5297525e-05 -3.9035043e-06 1.3996287e-05 -16.699208 0 503600 -16.699208 -16.699208 4.3126334e-08 -1.1286144e-07 -5.6244057e-08 2.984845e-07 -16.699208 0 503700 -16.699208 -16.699208 -9.3635208e-09 -2.0635841e-08 -1.1380042e-08 3.9253206e-09 -16.699208 0 503731 -16.699208 -16.699208 5.9372343e-09 -4.1303251e-09 9.7027896e-09 1.2239238e-08 -16.699208 0 Loop time of 2.11343 on 1 procs for 915 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 = -16.6980744529 -16.6992080739 -16.6992080739 Force two-norm initial, final = 0.159621 9.76142e-12 Force max component initial, final = 0.149697 7.2097e-12 Final line search alpha, max atom move = 1 7.2097e-12 Iterations, force evaluations = 915 1827 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7338 | 1.7338 | 1.7338 | 0.0 | 82.04 Neigh | 0.019915 | 0.019915 | 0.019915 | 0.0 | 0.94 Comm | 0.10925 | 0.10925 | 0.10925 | 0.0 | 5.17 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.0011747 | 0.0011747 | 0.0011747 | 0.0 | 0.06 Other | | 0.249 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 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 : 503731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503731 -16.707581 -16.707581 -71.483047 -29.624256 17.746362 -202.57125 -16.707581 0 503800 -16.708288 -16.708288 0.71708639 -0.90087561 0.78672702 2.2654078 -16.708288 0 503900 -16.708294 -16.708294 -0.3171654 -0.4813958 0.38995628 -0.86005667 -16.708294 0 504000 -16.708295 -16.708295 -0.065762949 0.12361157 -0.18437477 -0.13652564 -16.708295 0 504100 -16.708295 -16.708295 0.025631029 0.016954317 0.0071242335 0.052814538 -16.708295 0 504200 -16.708295 -16.708295 0.0001213006 0.003429777 0.0037554476 -0.0068213227 -16.708295 0 504300 -16.708295 -16.708295 -9.2999152e-05 -0.0001564975 -0.00013409034 1.1590381e-05 -16.708295 0 504400 -16.708295 -16.708295 2.3251021e-05 2.1764546e-05 2.6554478e-05 2.1434038e-05 -16.708295 0 504500 -16.708295 -16.708295 -6.8299552e-07 7.2457531e-07 -7.5379204e-07 -2.0197698e-06 -16.708295 0 504600 -16.708295 -16.708295 2.1655499e-08 3.6474338e-08 3.5655502e-08 -7.1633442e-09 -16.708295 0 504686 -16.708295 -16.708295 5.1431383e-10 5.1101137e-10 -1.2421804e-10 1.1561481e-09 -16.708295 0 Loop time of 2.78601 on 1 procs for 955 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7075806451 -16.7082945086 -16.7082945086 Force two-norm initial, final = 0.128682 7.83976e-13 Force max component initial, final = 0.119258 6.80708e-13 Final line search alpha, max atom move = 1 6.80708e-13 Iterations, force evaluations = 955 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3779 | 2.3779 | 2.3779 | 0.0 | 85.35 Neigh | 0.036541 | 0.036541 | 0.036541 | 0.0 | 1.31 Comm | 0.10581 | 0.10581 | 0.10581 | 0.0 | 3.80 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.01 Modify | 0.0012007 | 0.0012007 | 0.0012007 | 0.0 | 0.04 Other | | 0.2643 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63202 ave 63202 max 63202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63202 Ave neighs/atom = 544.845 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 : 504686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504686 -16.713401 -16.713401 -43.077679 -39.930482 30.791998 -120.09455 -16.713401 0 504700 -16.713605 -16.713605 15.002307 8.6983084 18.909952 17.39866 -16.713605 0 504800 -16.713648 -16.713648 -0.65635239 -0.99107522 -0.64073735 -0.33724461 -16.713648 0 504900 -16.713649 -16.713649 -0.31271477 -0.44507098 -0.25966587 -0.23340744 -16.713649 0 505000 -16.713649 -16.713649 -0.089259303 -0.13144534 -0.045655369 -0.090677196 -16.713649 0 505100 -16.713649 -16.713649 0.00070875498 0.00016249655 0.00047173335 0.0014920351 -16.713649 0 505200 -16.713649 -16.713649 -3.0821933e-05 -4.5119408e-05 -3.722948e-05 -1.0116911e-05 -16.713649 0 505217 -16.713649 -16.713649 3.6168975e-06 4.2442993e-06 3.2865939e-06 3.3197993e-06 -16.713649 0 Loop time of 0.902832 on 1 procs for 531 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7134011077 -16.7136486036 -16.7136486036 Force two-norm initial, final = 0.0810597 3.82567e-09 Force max component initial, final = 0.070676 2.49739e-09 Final line search alpha, max atom move = 1 2.49739e-09 Iterations, force evaluations = 531 1061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75486 | 0.75486 | 0.75486 | 0.0 | 83.61 Neigh | 0.011561 | 0.011561 | 0.011561 | 0.0 | 1.28 Comm | 0.034223 | 0.034223 | 0.034223 | 0.0 | 3.79 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.07 Other | | 0.1014 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 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 : 505217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505217 -16.714565 -16.714565 -7.7728766 -48.504098 43.946006 -18.760538 -16.714565 0 505300 -16.714575 -16.714575 -0.28164531 -0.38557909 -0.89434644 0.4349896 -16.714575 0 505400 -16.714575 -16.714575 -0.044139765 0.021574488 0.02965216 -0.18364594 -16.714575 0 505500 -16.714575 -16.714575 -0.017376495 -0.034016271 -0.031015084 0.01290187 -16.714575 0 505600 -16.714575 -16.714575 -0.0010638148 -0.00360483 0.00084117968 -0.0004277941 -16.714575 0 505615 -16.714575 -16.714575 0.0004357667 -0.00016721029 0.0010907799 0.00038373047 -16.714575 0 Loop time of 0.898506 on 1 procs for 398 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 = -16.7145648445 -16.7145750778 -16.7145750778 Force two-norm initial, final = 0.0402955 1.14579e-06 Force max component initial, final = 0.0285386 6.41666e-07 Final line search alpha, max atom move = 1 6.41666e-07 Iterations, force evaluations = 398 795 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75826 | 0.75826 | 0.75826 | 0.0 | 84.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025647 | 0.025647 | 0.025647 | 0.0 | 2.85 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.06 Other | | 0.114 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 505615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505615 -16.711431 -16.711431 24.293715 -53.455889 51.688859 74.648177 -16.711431 0 505700 -16.711525 -16.711525 0.0738204 -0.23277811 0.04176114 0.41247817 -16.711525 0 505800 -16.711525 -16.711525 0.057459396 0.02626715 0.082779014 0.063332023 -16.711525 0 505900 -16.711525 -16.711525 1.3623108e-05 0.00010397147 -0.00026390214 0.00020079999 -16.711525 0 506000 -16.711525 -16.711525 3.0968141e-05 2.777456e-05 2.8955884e-05 3.617398e-05 -16.711525 0 506100 -16.711525 -16.711525 1.1701817e-08 1.4336296e-08 2.6208795e-08 -5.4396394e-09 -16.711525 0 506200 -16.711525 -16.711525 -8.5105742e-10 -4.0279939e-10 -1.3284009e-09 -8.2197202e-10 -16.711525 0 506216 -16.711525 -16.711525 -4.3209869e-10 -4.2515804e-10 -5.7540935e-10 -2.957287e-10 -16.711525 0 Loop time of 1.51993 on 1 procs for 601 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7114307934 -16.7115251064 -16.7115251064 Force two-norm initial, final = 0.0641944 6.2596e-13 Force max component initial, final = 0.0439196 3.38528e-13 Final line search alpha, max atom move = 1 3.38528e-13 Iterations, force evaluations = 601 1201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2677 | 1.2677 | 1.2677 | 0.0 | 83.40 Neigh | 0.002876 | 0.002876 | 0.002876 | 0.0 | 0.19 Comm | 0.065813 | 0.065813 | 0.065813 | 0.0 | 4.33 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.05 Other | | 0.1826 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63210 ave 63210 max 63210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63210 Ave neighs/atom = 544.914 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 : 506216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506216 -16.705477 -16.705477 49.317424 -49.802847 55.308925 142.44619 -16.705477 0 506300 -16.705791 -16.705791 0.48808587 0.42357519 0.43319398 0.60748843 -16.705791 0 506400 -16.705792 -16.705792 -0.55804391 -0.93780665 -0.21037822 -0.52594686 -16.705792 0 506500 -16.705792 -16.705792 -0.097914789 -0.16555557 -0.042362881 -0.085825916 -16.705792 0 506600 -16.705792 -16.705792 -0.0013811613 -0.0060001601 -0.0026765301 0.0045332063 -16.705792 0 506700 -16.705792 -16.705792 -0.0039519937 -0.0062515147 -0.0042169669 -0.0013874995 -16.705792 0 506788 -16.705792 -16.705792 -0.00022265297 -0.00037791237 -0.00039350929 0.00010346274 -16.705792 0 Loop time of 1.36301 on 1 procs for 572 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 = -16.7054772236 -16.7057922325 -16.7057922325 Force two-norm initial, final = 0.0997526 3.30274e-07 Force max component initial, final = 0.0838182 2.31569e-07 Final line search alpha, max atom move = 1 2.31569e-07 Iterations, force evaluations = 572 1143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0966 | 1.0966 | 1.0966 | 0.0 | 80.46 Neigh | 0.04167 | 0.04167 | 0.04167 | 0.0 | 3.06 Comm | 0.077909 | 0.077909 | 0.077909 | 0.0 | 5.72 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.05 Other | | 0.146 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 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 : 506788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506788 -16.69836 -16.69836 63.1953 -44.83162 53.343364 181.07416 -16.69836 0 506800 -16.69874 -16.69874 -6.7346999 -9.2186893 -9.0794445 -1.9059659 -16.69874 0 506900 -16.69883 -16.69883 0.62749777 -0.38170275 0.42025052 1.8439455 -16.69883 0 507000 -16.698831 -16.698831 0.42956198 0.83295 0.073113801 0.38262214 -16.698831 0 507100 -16.698831 -16.698831 0.2585404 0.22155094 0.23010834 0.32396192 -16.698831 0 507200 -16.698831 -16.698831 -0.0074684395 -0.00676599 0.0018497505 -0.017489079 -16.698831 0 507300 -16.698831 -16.698831 -0.011723492 -0.027773018 -0.013768628 0.0063711709 -16.698831 0 507400 -16.698831 -16.698831 0.0011570437 0.00061877061 0.00068867721 0.0021636833 -16.698831 0 507401 -16.698831 -16.698831 -0.0005322198 -0.0015739504 -0.00063019122 0.00060748218 -16.698831 0 Loop time of 1.77499 on 1 procs for 613 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 = -16.6983597157 -16.6988310841 -16.6988310841 Force two-norm initial, final = 0.120701 1.07592e-06 Force max component initial, final = 0.106572 9.26777e-07 Final line search alpha, max atom move = 1 9.26777e-07 Iterations, force evaluations = 613 1225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5284 | 1.5284 | 1.5284 | 0.0 | 86.11 Neigh | 0.030166 | 0.030166 | 0.030166 | 0.0 | 1.70 Comm | 0.03946 | 0.03946 | 0.03946 | 0.0 | 2.22 Output | 0.0092733 | 0.0092733 | 0.0092733 | 0.0 | 0.52 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.04 Other | | 0.1669 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507401 -16.691272 -16.691272 64.069402 -39.184447 47.211947 184.1807 -16.691272 0 507500 -16.691754 -16.691754 2.1741256 2.0130093 5.7338252 -1.2244576 -16.691754 0 507600 -16.69176 -16.69176 0.66037921 0.40365041 1.9571209 -0.37963366 -16.69176 0 507700 -16.691761 -16.691761 -0.13648637 0.43019342 -0.81939684 -0.020255686 -16.691761 0 507800 -16.691761 -16.691761 0.026349127 0.035128225 0.028655945 0.01526321 -16.691761 0 507900 -16.691761 -16.691761 0.0029819185 0.0018072163 0.0025369818 0.0046015574 -16.691761 0 508000 -16.691761 -16.691761 -3.1395522e-05 -0.00023868431 -0.00020001956 0.0003445173 -16.691761 0 508100 -16.691761 -16.691761 -6.3422495e-06 -9.1889976e-06 -1.134879e-05 1.511039e-06 -16.691761 0 508200 -16.691761 -16.691761 3.5941103e-08 -2.0931793e-08 -1.1576892e-07 2.4452402e-07 -16.691761 0 508300 -16.691761 -16.691761 -6.8598663e-08 -5.0699883e-08 -8.9269353e-08 -6.5826755e-08 -16.691761 0 508400 -16.691761 -16.691761 -1.0453302e-09 -1.2244807e-09 6.3182463e-09 -8.2297563e-09 -16.691761 0 508500 -16.691761 -16.691761 -2.0665964e-09 -3.2848327e-09 2.3680565e-09 -5.283013e-09 -16.691761 0 508512 -16.691761 -16.691761 -8.621302e-10 -6.8026029e-10 -1.4349301e-09 -4.7120023e-10 -16.691761 0 Loop time of 3.13559 on 1 procs for 1111 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 = -16.6912719269 -16.6917614088 -16.6917614088 Force two-norm initial, final = 0.121034 1.50094e-12 Force max component initial, final = 0.108431 8.44975e-13 Final line search alpha, max atom move = 1 8.44975e-13 Iterations, force evaluations = 1111 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7048 | 2.7048 | 2.7048 | 0.0 | 86.26 Neigh | 0.026957 | 0.026957 | 0.026957 | 0.0 | 0.86 Comm | 0.094656 | 0.094656 | 0.094656 | 0.0 | 3.02 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.01 Modify | 0.0011189 | 0.0011189 | 0.0011189 | 0.0 | 0.04 Other | | 0.3078 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 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 : 508512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508512 -16.684913 -16.684913 58.267395 -33.030416 39.614277 168.21833 -16.684913 0 508600 -16.685315 -16.685315 -0.30647468 -0.77829303 -0.020046247 -0.12108476 -16.685315 0 508700 -16.685318 -16.685318 -0.083773259 -0.85323213 -0.15124224 0.75315459 -16.685318 0 508800 -16.685318 -16.685318 0.093322546 0.13208509 -0.10124569 0.24912824 -16.685318 0 508900 -16.685318 -16.685318 -0.011061522 -0.0099589547 -0.0095782012 -0.013647411 -16.685318 0 509000 -16.685318 -16.685318 -0.00026591758 -0.00013667023 0.00013869198 -0.0007997745 -16.685318 0 509100 -16.685318 -16.685318 -1.6357019e-07 -8.256077e-07 3.3705905e-07 -2.1619123e-09 -16.685318 0 509200 -16.685318 -16.685318 -1.1736647e-08 -1.2006606e-07 1.2203632e-07 -3.7180204e-08 -16.685318 0 509252 -16.685318 -16.685318 -3.4073377e-09 -2.590261e-09 -2.0215389e-10 -7.4295983e-09 -16.685318 0 Loop time of 1.51917 on 1 procs for 740 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 = -16.684912636 -16.6853176935 -16.6853176935 Force two-norm initial, final = 0.10978 5.34144e-12 Force max component initial, final = 0.0990646 4.37515e-12 Final line search alpha, max atom move = 1 4.37515e-12 Iterations, force evaluations = 740 1479 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3018 | 1.3018 | 1.3018 | 0.0 | 85.69 Neigh | 0.014523 | 0.014523 | 0.014523 | 0.0 | 0.96 Comm | 0.048828 | 0.048828 | 0.048828 | 0.0 | 3.21 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.05 Other | | 0.1531 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509252 -16.679623 -16.679623 49.77279 -25.326676 31.994354 142.65069 -16.679623 0 509300 -16.6799 -16.6799 2.2410863 -10.555968 8.6909489 8.5882778 -16.6799 0 509400 -16.679912 -16.679912 0.042585989 0.054042465 -0.20511868 0.27883418 -16.679912 0 509500 -16.679912 -16.679912 0.018219299 0.016268588 0.0350983 0.0032910085 -16.679912 0 509600 -16.679912 -16.679912 2.5833146e-05 2.3206998e-05 3.5403061e-05 1.888938e-05 -16.679912 0 509700 -16.679912 -16.679912 7.9163087e-06 4.5766034e-05 -6.498078e-05 4.2963672e-05 -16.679912 0 509800 -16.679912 -16.679912 1.7189318e-06 2.2148834e-06 1.0845509e-07 2.833457e-06 -16.679912 0 509900 -16.679912 -16.679912 4.5340575e-08 4.256464e-08 6.0930289e-08 3.2526795e-08 -16.679912 0 509974 -16.679912 -16.679912 -1.411787e-09 5.5396651e-09 -6.3044747e-09 -3.4705513e-09 -16.679912 0 Loop time of 2.23149 on 1 procs for 722 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 = -16.679623072 -16.6799116195 -16.6799116195 Force two-norm initial, final = 0.0925097 5.50313e-12 Force max component initial, final = 0.0840313 3.71457e-12 Final line search alpha, max atom move = 1 3.71457e-12 Iterations, force evaluations = 722 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8794 | 1.8794 | 1.8794 | 0.0 | 84.22 Neigh | 0.029135 | 0.029135 | 0.029135 | 0.0 | 1.31 Comm | 0.094232 | 0.094232 | 0.094232 | 0.0 | 4.22 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 0.04 Other | | 0.2277 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509974 -16.675599 -16.675599 38.391196 -18.842726 23.958711 110.0576 -16.675599 0 510000 -16.675752 -16.675752 3.6000896 1.7696077 8.1634407 0.8672204 -16.675752 0 510100 -16.675769 -16.675769 -0.49977322 -1.5585744 -0.6084119 0.66766663 -16.675769 0 510200 -16.67577 -16.67577 0.26846063 0.13406107 0.27490038 0.39642043 -16.67577 0 510300 -16.67577 -16.67577 -0.077404172 -0.04573441 0.11816837 -0.30464647 -16.67577 0 510394 -16.67577 -16.67577 -0.0072558289 -0.014202542 -0.004110247 -0.0034546977 -16.67577 0 Loop time of 0.879933 on 1 procs for 420 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 = -16.6755986198 -16.6757699168 -16.6757699168 Force two-norm initial, final = 0.0711424 8.97887e-06 Force max component initial, final = 0.0648476 8.37032e-06 Final line search alpha, max atom move = 1 8.37032e-06 Iterations, force evaluations = 420 839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73254 | 0.73254 | 0.73254 | 0.0 | 83.25 Neigh | 0.014287 | 0.014287 | 0.014287 | 0.0 | 1.62 Comm | 0.043102 | 0.043102 | 0.043102 | 0.0 | 4.90 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.06 Other | | 0.08936 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63066 ave 63066 max 63066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63066 Ave neighs/atom = 543.672 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 : 510394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510394 -16.672919 -16.672919 24.897411 -13.698013 15.577987 72.81226 -16.672919 0 510400 -16.672971 -16.672971 -0.86130091 -6.1023952 8.1183825 -4.59989 -16.672971 0 510500 -16.672996 -16.672996 -0.022717621 -0.085971661 0.054079144 -0.036260345 -16.672996 0 510600 -16.672996 -16.672996 -0.056064446 -0.07318974 -0.044964853 -0.050038746 -16.672996 0 510700 -16.672996 -16.672996 -0.0098255374 0.018343568 -0.030371713 -0.017448467 -16.672996 0 510800 -16.672996 -16.672996 3.1604543e-05 0.00030941033 0.00023546137 -0.00045005808 -16.672996 0 510812 -16.672996 -16.672996 -9.3876066e-05 -0.00018204015 -6.6928895e-05 -3.265915e-05 -16.672996 0 Loop time of 0.871444 on 1 procs for 418 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.672918971 -16.6729956932 -16.6729956932 Force two-norm initial, final = 0.0471793 2.61301e-07 Force max component initial, final = 0.0429105 1.07299e-07 Final line search alpha, max atom move = 1 1.07299e-07 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73319 | 0.73319 | 0.73319 | 0.0 | 84.13 Neigh | 0.004024 | 0.004024 | 0.004024 | 0.0 | 0.46 Comm | 0.026013 | 0.026013 | 0.026013 | 0.0 | 2.99 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.05 Other | | 0.1076 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510812 -16.671618 -16.671618 12.511721 -5.7816731 7.3900338 35.926803 -16.671618 0 510900 -16.671637 -16.671637 0.20230013 -1.5138023 1.2322877 0.88841493 -16.671637 0 511000 -16.671637 -16.671637 0.2267068 0.28692337 0.26403643 0.12916061 -16.671637 0 511100 -16.671637 -16.671637 -0.030788722 0.087320069 -0.077736641 -0.10194959 -16.671637 0 511200 -16.671637 -16.671637 0.00089243539 -0.024913175 0.013868962 0.01372152 -16.671637 0 511300 -16.671637 -16.671637 3.1931975e-06 -0.00033911971 0.0001660581 0.0001826412 -16.671637 0 511400 -16.671637 -16.671637 -7.0357778e-08 -1.1480836e-07 -6.9442398e-08 -2.6822577e-08 -16.671637 0 511415 -16.671637 -16.671637 -9.1091847e-08 -1.3640595e-07 1.190578e-07 -2.5592739e-07 -16.671637 0 Loop time of 1.7298 on 1 procs for 603 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 = -16.6716183028 -16.6716371288 -16.6716371288 Force two-norm initial, final = 0.0231385 1.88442e-10 Force max component initial, final = 0.0211755 1.50845e-10 Final line search alpha, max atom move = 1 1.50845e-10 Iterations, force evaluations = 603 1205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4264 | 1.4264 | 1.4264 | 0.0 | 82.46 Neigh | 0.0046592 | 0.0046592 | 0.0046592 | 0.0 | 0.27 Comm | 0.065144 | 0.065144 | 0.065144 | 0.0 | 3.77 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.04 Other | | 0.2327 | | | 13.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511415 -16.671699 -16.671699 -0.44267271 0.21521659 -0.23624325 -1.3069915 -16.671699 0 511500 -16.671699 -16.671699 0.0037242497 0.001415581 -0.0022797385 0.012036907 -16.671699 0 511600 -16.671699 -16.671699 1.7469213e-05 1.272024e-05 1.501716e-05 2.4670238e-05 -16.671699 0 511700 -16.671699 -16.671699 1.803273e-08 1.574175e-08 1.1950109e-08 2.6406329e-08 -16.671699 0 511778 -16.671699 -16.671699 2.0571326e-09 6.9402049e-09 -9.3939803e-10 1.7059105e-10 -16.671699 0 Loop time of 1.19673 on 1 procs for 363 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 = -16.6716985013 -16.6716985234 -16.6716985234 Force two-norm initial, final = 0.000830166 4.18754e-12 Force max component initial, final = 0.0007704 4.09086e-12 Final line search alpha, max atom move = 1 4.09086e-12 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0081 | 1.0081 | 1.0081 | 0.0 | 84.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023081 | 0.023081 | 0.023081 | 0.0 | 1.93 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.04 Other | | 0.165 | | | 13.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511778 -16.673164 -16.673164 -13.320067 6.2160091 -7.8667909 -38.309419 -16.673164 0 511800 -16.673183 -16.673183 8.179991 7.8607648 4.5794366 12.099772 -16.673183 0 511900 -16.673185 -16.673185 0.76891515 0.62529861 0.41014376 1.2713031 -16.673185 0 512000 -16.673185 -16.673185 -0.038228828 -0.1958714 0.16561613 -0.084431222 -16.673185 0 512100 -16.673185 -16.673185 -0.040978193 -0.048863371 -0.012503089 -0.06156812 -16.673185 0 512200 -16.673185 -16.673185 0.0027138755 0.0050513833 0.00061981421 0.002470429 -16.673185 0 512300 -16.673185 -16.673185 2.0880696e-05 8.5182292e-05 -0.00017354379 0.00015100358 -16.673185 0 512308 -16.673185 -16.673185 -0.000227081 -0.00022228026 -0.00024324913 -0.0002157136 -16.673185 0 Loop time of 1.88915 on 1 procs for 530 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 = -16.6731636461 -16.6731849998 -16.6731849998 Force two-norm initial, final = 0.0246103 2.3524e-07 Force max component initial, final = 0.0225813 1.43372e-07 Final line search alpha, max atom move = 1 1.43372e-07 Iterations, force evaluations = 530 1059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5746 | 1.5746 | 1.5746 | 0.0 | 83.35 Neigh | 0.024088 | 0.024088 | 0.024088 | 0.0 | 1.28 Comm | 0.063285 | 0.063285 | 0.063285 | 0.0 | 3.35 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.04 Other | | 0.2263 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512308 -16.676007 -16.676007 -23.39371 13.741755 -13.407862 -70.515024 -16.676007 0 512400 -16.676084 -16.676084 -0.61978694 -1.8186101 -0.62381765 0.58306696 -16.676084 0 512500 -16.676085 -16.676085 -0.13010289 -0.30959538 0.038356798 -0.11907009 -16.676085 0 512600 -16.676085 -16.676085 -0.045112052 -0.12009377 0.022913273 -0.03815566 -16.676085 0 512700 -16.676085 -16.676085 0.0030174465 0.0537734 -0.013166119 -0.031554942 -16.676085 0 512800 -16.676085 -16.676085 -0.00045022348 -0.0020843033 0.00029015645 0.0004434764 -16.676085 0 512900 -16.676085 -16.676085 0.00042783289 0.00066415023 0.0012009269 -0.00058157848 -16.676085 0 513000 -16.676085 -16.676085 -3.8157715e-05 3.2312997e-05 -0.00019197019 4.5184044e-05 -16.676085 0 513065 -16.676085 -16.676085 -2.9985862e-05 -2.5190706e-05 2.83695e-05 -9.3136379e-05 -16.676085 0 Loop time of 1.75469 on 1 procs for 757 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 = -16.6760069093 -16.6760849476 -16.6760849476 Force two-norm initial, final = 0.0456 5.93871e-08 Force max component initial, final = 0.0415617 5.48956e-08 Final line search alpha, max atom move = 1 5.48956e-08 Iterations, force evaluations = 757 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.54 | 1.54 | 1.54 | 0.0 | 87.76 Neigh | 0.013268 | 0.013268 | 0.013268 | 0.0 | 0.76 Comm | 0.046798 | 0.046798 | 0.046798 | 0.0 | 2.67 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.05 Other | | 0.1536 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 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 : 513065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513065 -16.680182 -16.680182 -35.829007 18.189866 -22.007636 -103.66925 -16.680182 0 513100 -16.680338 -16.680338 0.7847526 1.1155048 8.5489731 -7.3102201 -16.680338 0 513200 -16.680351 -16.680351 -0.27462151 0.38593405 -0.42860991 -0.78118866 -16.680351 0 513300 -16.680351 -16.680351 -0.072019342 0.037167034 -0.048776005 -0.20444906 -16.680351 0 513400 -16.680351 -16.680351 -0.069812474 -0.058976746 -0.035700183 -0.11476049 -16.680351 0 513481 -16.680351 -16.680351 -6.6655229e-07 6.3105918e-05 -7.3408443e-05 8.3028675e-06 -16.680351 0 Loop time of 0.690734 on 1 procs for 416 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 = -16.6801819963 -16.6803506301 -16.6803506301 Force two-norm initial, final = 0.0670019 1.4589e-07 Force max component initial, final = 0.061095 4.3254e-08 Final line search alpha, max atom move = 0.5 2.1627e-08 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57621 | 0.57621 | 0.57621 | 0.0 | 83.42 Neigh | 0.0093081 | 0.0093081 | 0.0093081 | 0.0 | 1.35 Comm | 0.026158 | 0.026158 | 0.026158 | 0.0 | 3.79 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.07 Other | | 0.07847 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 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 : 513481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513481 -16.685583 -16.685583 -46.21141 23.945644 -30.118866 -132.46101 -16.685583 0 513500 -16.685828 -16.685828 -3.2884711 -1.085815 -8.4323439 -0.34725447 -16.685828 0 513600 -16.685862 -16.685862 1.800775 2.732222 -0.10192125 2.7720242 -16.685862 0 513700 -16.685862 -16.685862 -0.083861537 0.12932701 -0.042265778 -0.33864585 -16.685862 0 513800 -16.685862 -16.685862 -8.2387041e-05 1.2922247e-05 4.1916211e-05 -0.00030199958 -16.685862 0 513836 -16.685862 -16.685862 9.1617655e-07 -3.7077212e-05 6.4648623e-06 3.3360879e-05 -16.685862 0 Loop time of 1.03826 on 1 procs for 355 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6855830851 -16.6858618368 -16.6858618368 Force two-norm initial, final = 0.085892 7.73599e-08 Force max component initial, final = 0.0780474 2.18394e-08 Final line search alpha, max atom move = 0.5 1.09197e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88162 | 0.88162 | 0.88162 | 0.0 | 84.91 Neigh | 0.019726 | 0.019726 | 0.019726 | 0.0 | 1.90 Comm | 0.037862 | 0.037862 | 0.037862 | 0.0 | 3.65 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.04 Other | | 0.09853 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 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 : 513836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513836 -16.692008 -16.692008 -53.496817 28.530101 -36.260172 -152.76038 -16.692008 0 513900 -16.692387 -16.692387 -1.823917 -3.2531561 -7.410445 5.1918501 -16.692387 0 514000 -16.692392 -16.692392 1.0753891 1.6968745 0.33280181 1.1964911 -16.692392 0 514100 -16.692393 -16.692393 -0.94437937 -0.47847194 -1.4773294 -0.87733672 -16.692393 0 514200 -16.692393 -16.692393 0.0081393262 -0.25011564 0.42451008 -0.14997645 -16.692393 0 514292 -16.692393 -16.692393 0.00012242549 0.003479073 -0.00086264639 -0.0022491501 -16.692393 0 Loop time of 1.22337 on 1 procs for 456 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6920080283 -16.6923927145 -16.6923927145 Force two-norm initial, final = 0.099474 3.70557e-06 Force max component initial, final = 0.0899854 2.04861e-06 Final line search alpha, max atom move = 1 2.04861e-06 Iterations, force evaluations = 456 911 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0365 | 1.0365 | 1.0365 | 0.0 | 84.72 Neigh | 0.031537 | 0.031537 | 0.031537 | 0.0 | 2.58 Comm | 0.044553 | 0.044553 | 0.044553 | 0.0 | 3.64 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.04 Other | | 0.1102 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63066 ave 63066 max 63066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63066 Ave neighs/atom = 543.672 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 : 514292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514292 -16.699065 -16.699065 -56.946897 35.023706 -41.936883 -163.92751 -16.699065 0 514300 -16.699375 -16.699375 -28.946321 -28.689125 -22.602978 -35.54686 -16.699375 0 514400 -16.699514 -16.699514 4.2363744 4.530324 2.8727203 5.306079 -16.699514 0 514500 -16.699515 -16.699515 -0.14254273 -0.38360454 0.23469615 -0.27871982 -16.699515 0 514600 -16.699515 -16.699515 -0.058684196 -0.042084641 0.093590823 -0.22755877 -16.699515 0 514700 -16.699515 -16.699515 0.0027684692 0.0025300319 0.0011140331 0.0046613426 -16.699515 0 514800 -16.699515 -16.699515 6.6584857e-06 -3.6124432e-06 9.8212215e-06 1.3766679e-05 -16.699515 0 514844 -16.699515 -16.699515 -2.1116962e-06 -2.5150764e-06 -1.4782251e-06 -2.341787e-06 -16.699515 0 Loop time of 1.16009 on 1 procs for 552 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 = -16.6990646696 -16.6995151753 -16.6995151753 Force two-norm initial, final = 0.107651 2.42359e-09 Force max component initial, final = 0.0965356 1.48046e-09 Final line search alpha, max atom move = 1 1.48046e-09 Iterations, force evaluations = 552 1103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93862 | 0.93862 | 0.93862 | 0.0 | 80.91 Neigh | 0.016725 | 0.016725 | 0.016725 | 0.0 | 1.44 Comm | 0.050767 | 0.050767 | 0.050767 | 0.0 | 4.38 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.05 Other | | 0.1532 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63066 ave 63066 max 63066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63066 Ave neighs/atom = 543.672 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 : 514844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514844 -16.706037 -16.706037 -53.854618 41.322771 -46.718295 -156.16833 -16.706037 0 514900 -16.706453 -16.706453 0.58975101 3.0863735 -1.3515803 0.034459845 -16.706453 0 515000 -16.70646 -16.70646 -0.17852637 -0.17430663 -0.2009491 -0.16032338 -16.70646 0 515100 -16.706461 -16.706461 0.0018139523 0.012825589 -0.0030782829 -0.0043054496 -16.706461 0 515199 -16.706461 -16.706461 1.2603906e-06 0.00012246222 -0.00015064386 3.196281e-05 -16.706461 0 Loop time of 0.959589 on 1 procs for 355 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7060365304 -16.7064605909 -16.7064605909 Force two-norm initial, final = 0.104749 4.0323e-07 Force max component initial, final = 0.0919382 8.86701e-08 Final line search alpha, max atom move = 0.5 4.43351e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80135 | 0.80135 | 0.80135 | 0.0 | 83.51 Neigh | 0.013521 | 0.013521 | 0.013521 | 0.0 | 1.41 Comm | 0.036912 | 0.036912 | 0.036912 | 0.0 | 3.85 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.04 Other | | 0.1073 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 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 : 515199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515199 -16.711797 -16.711797 -44.116053 45.053007 -49.899699 -127.50147 -16.711797 0 515200 -16.711814 -16.711814 27.650467 47.763479 18.043517 17.144406 -16.711814 0 515300 -16.71208 -16.71208 0.12845 0.91703256 0.99731557 -1.5289981 -16.71208 0 515400 -16.71208 -16.71208 -0.132442 -0.12083273 -0.49449651 0.21800325 -16.71208 0 515500 -16.71208 -16.71208 -0.0033615027 0.014208483 -0.024229868 -6.3123356e-05 -16.71208 0 515600 -16.71208 -16.71208 0.00046727137 -0.00094682285 0.0014284005 0.0009202365 -16.71208 0 515623 -16.71208 -16.71208 -0.002261063 -0.0058041117 0.0019247535 -0.0029038309 -16.71208 0 Loop time of 1.07609 on 1 procs for 424 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7117971206 -16.7120799907 -16.7120799907 Force two-norm initial, final = 0.08934 4.00671e-06 Force max component initial, final = 0.0750403 3.41453e-06 Final line search alpha, max atom move = 1 3.41453e-06 Iterations, force evaluations = 424 847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86429 | 0.86429 | 0.86429 | 0.0 | 80.32 Neigh | 0.035727 | 0.035727 | 0.035727 | 0.0 | 3.32 Comm | 0.056324 | 0.056324 | 0.056324 | 0.0 | 5.23 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.04 Other | | 0.1192 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515623 -16.714832 -16.714832 -22.294152 48.696904 -48.732299 -66.84706 -16.714832 0 515700 -16.714912 -16.714912 -0.16333485 -0.061677876 -0.095844058 -0.33248262 -16.714912 0 515800 -16.714912 -16.714912 -0.027908393 0.0046938511 0.026069402 -0.11448843 -16.714912 0 515900 -16.714912 -16.714912 0.0055035149 0.0072301057 0.0028021621 0.0064782767 -16.714912 0 516000 -16.714912 -16.714912 2.7967465e-05 2.0941204e-05 4.1538712e-05 2.1422481e-05 -16.714912 0 516027 -16.714912 -16.714912 -2.886445e-05 -6.1142312e-05 1.208427e-05 -3.7535308e-05 -16.714912 0 Loop time of 0.659758 on 1 procs for 404 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7148322748 -16.7149121721 -16.7149121721 Force two-norm initial, final = 0.0583625 4.78883e-08 Force max component initial, final = 0.0393338 3.59659e-08 Final line search alpha, max atom move = 1 3.59659e-08 Iterations, force evaluations = 404 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54743 | 0.54743 | 0.54743 | 0.0 | 82.97 Neigh | 0.0038478 | 0.0038478 | 0.0038478 | 0.0 | 0.58 Comm | 0.022548 | 0.022548 | 0.022548 | 0.0 | 3.42 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.06 Other | | 0.08544 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 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 : 516027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516027 -16.713671 -16.713671 11.058879 48.892351 -42.714879 26.999166 -16.713671 0 516100 -16.713686 -16.713686 -0.077115464 0.22675341 -0.12236308 -0.33573672 -16.713686 0 516200 -16.713686 -16.713686 -0.0098176782 -0.038077779 -0.040783897 0.049408641 -16.713686 0 516300 -16.713686 -16.713686 0.00052226312 0.00018325958 0.0016311255 -0.00024759574 -16.713686 0 516390 -16.713686 -16.713686 3.5214188e-06 2.973978e-06 3.7045789e-06 3.8856995e-06 -16.713686 0 Loop time of 0.603947 on 1 procs for 363 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7136709907 -16.7136863561 -16.7136863561 Force two-norm initial, final = 0.0417934 5.76715e-08 Force max component initial, final = 0.0287659 1.30638e-08 Final line search alpha, max atom move = 0.5 6.5319e-09 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51149 | 0.51149 | 0.51149 | 0.0 | 84.69 Neigh | 0.001904 | 0.001904 | 0.001904 | 0.0 | 0.32 Comm | 0.025509 | 0.025509 | 0.025509 | 0.0 | 4.22 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.01 Modify | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.07 Other | | 0.06456 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 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 : 516390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516390 -16.707725 -16.707725 50.173152 44.184221 -32.416319 138.75155 -16.707725 0 516400 -16.707959 -16.707959 -12.058817 -2.3928985 6.2865407 -40.070092 -16.707959 0 516500 -16.708018 -16.708018 0.20627766 0.15533069 0.22628197 0.23722031 -16.708018 0 516600 -16.708018 -16.708018 -0.017814851 -0.0045894002 -0.010735348 -0.038119804 -16.708018 0 516623 -16.708018 -16.708018 0.0015692259 0.001369331 0.0043101728 -0.00097182621 -16.708018 0 Loop time of 0.505532 on 1 procs for 233 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 = -16.70772547 -16.708017834 -16.708017834 Force two-norm initial, final = 0.0929339 5.93387e-06 Force max component initial, final = 0.0816388 2.53686e-06 Final line search alpha, max atom move = 1 2.53686e-06 Iterations, force evaluations = 233 465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41332 | 0.41332 | 0.41332 | 0.0 | 81.76 Neigh | 0.024468 | 0.024468 | 0.024468 | 0.0 | 4.84 Comm | 0.016936 | 0.016936 | 0.016936 | 0.0 | 3.35 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.05 Other | | 0.05049 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 516623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516623 -16.697863 -16.697863 86.049167 35.60965 -20.099027 242.63688 -16.697863 0 516700 -16.698696 -16.698696 1.8728215 4.5413265 3.5931968 -2.5160588 -16.698696 0 516800 -16.698699 -16.698699 -0.059922038 0.03173029 -0.07438321 -0.13711319 -16.698699 0 516900 -16.698699 -16.698699 0.0033789776 0.0035834062 -0.0036121741 0.010165701 -16.698699 0 516985 -16.698699 -16.698699 -1.3327188e-05 -1.1156641e-05 -1.4152256e-05 -1.4672668e-05 -16.698699 0 Loop time of 0.538918 on 1 procs for 362 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 = -16.6978634561 -16.6986986092 -16.6986986092 Force two-norm initial, final = 0.154151 1.23377e-07 Force max component initial, final = 0.142795 2.51473e-08 Final line search alpha, max atom move = 0.5 1.25736e-08 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43922 | 0.43922 | 0.43922 | 0.0 | 81.50 Neigh | 0.022095 | 0.022095 | 0.022095 | 0.0 | 4.10 Comm | 0.020989 | 0.020989 | 0.020989 | 0.0 | 3.89 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.07 Other | | 0.05618 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 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 : 516985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516985 -16.685893 -16.685893 108.31652 21.176286 -10.681456 314.45474 -16.685893 0 517000 -16.687025 -16.687025 -37.139195 -34.004681 -19.167184 -58.245719 -16.687025 0 517100 -16.687219 -16.687219 0.45996692 1.7902018 -1.615427 1.2051259 -16.687219 0 517200 -16.68722 -16.68722 0.13182248 -0.090455938 0.18109277 0.30483061 -16.68722 0 517300 -16.68722 -16.68722 -0.0024413607 -0.00082835136 -0.0070493023 0.0005535715 -16.68722 0 517400 -16.68722 -16.68722 8.8437133e-05 0.00024015302 -0.00033119862 0.000356357 -16.68722 0 517500 -16.68722 -16.68722 8.2531611e-07 1.6357568e-05 -2.8650719e-05 1.4769099e-05 -16.68722 0 517600 -16.68722 -16.68722 -1.3388139e-07 5.2299353e-07 -1.1819782e-06 2.5734047e-07 -16.68722 0 517700 -16.68722 -16.68722 -6.6097531e-09 2.1699987e-08 -4.164889e-08 1.19644e-10 -16.68722 0 517800 -16.68722 -16.68722 3.7835413e-10 9.9488522e-10 9.9046379e-10 -8.5028662e-10 -16.68722 0 517801 -16.68722 -16.68722 -1.4171046e-10 -1.9392261e-09 -5.2868991e-11 1.5669637e-09 -16.68722 0 Loop time of 2.09624 on 1 procs for 816 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 = -16.6858929618 -16.6872197737 -16.6872197737 Force two-norm initial, final = 0.197562 1.81215e-12 Force max component initial, final = 0.185132 1.14238e-12 Final line search alpha, max atom move = 1 1.14238e-12 Iterations, force evaluations = 816 1631 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.698 | 1.698 | 1.698 | 0.0 | 81.00 Neigh | 0.029728 | 0.029728 | 0.029728 | 0.0 | 1.42 Comm | 0.12185 | 0.12185 | 0.12185 | 0.0 | 5.81 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.01 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.04 Other | | 0.2455 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 Neighbor list builds = 27 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517801 -16.673484 -16.673484 116.50643 7.4074967 -2.5759464 344.68773 -16.673484 0 517900 -16.675035 -16.675035 -4.164221 -0.40953085 -6.4513518 -5.6317803 -16.675035 0 518000 -16.675036 -16.675036 -0.11277843 -0.10435654 0.023671758 -0.25765051 -16.675036 0 518100 -16.675036 -16.675036 -0.19233813 -0.140438 -0.23809475 -0.19848162 -16.675036 0 518200 -16.675036 -16.675036 -0.081156201 -0.044761001 0.050910852 -0.24961845 -16.675036 0 518300 -16.675036 -16.675036 -0.0061944863 -0.011039374 -0.0085595876 0.0010155028 -16.675036 0 518400 -16.675036 -16.675036 0.0010363175 0.0054128056 0.0062130978 -0.0085169509 -16.675036 0 518442 -16.675036 -16.675036 -0.00052592507 -0.0011188634 -0.0016550439 0.0011961321 -16.675036 0 Loop time of 1.27562 on 1 procs for 641 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 = -16.6734841088 -16.6750359735 -16.6750359735 Force two-norm initial, final = 0.215951 1.38621e-06 Force max component initial, final = 0.203031 9.7536e-07 Final line search alpha, max atom move = 1 9.7536e-07 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0445 | 1.0445 | 1.0445 | 0.0 | 81.88 Neigh | 0.036609 | 0.036609 | 0.036609 | 0.0 | 2.87 Comm | 0.044643 | 0.044643 | 0.044643 | 0.0 | 3.50 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.06 Other | | 0.1489 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 29 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 : 518442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518442 -16.661689 -16.661689 114.56895 -2.9968819 1.9373176 344.76641 -16.661689 0 518500 -16.663182 -16.663182 -12.665098 -15.081883 -13.484155 -9.4292564 -16.663182 0 518600 -16.663209 -16.663209 -0.42946848 -0.71850643 0.62421127 -1.1941103 -16.663209 0 518700 -16.663209 -16.663209 -0.032662155 -0.030733431 -0.028848413 -0.038404622 -16.663209 0 518800 -16.663209 -16.663209 -0.0027933604 -0.012182574 -0.0056135047 0.0094159971 -16.663209 0 518900 -16.663209 -16.663209 0.00024905929 -0.00026250411 0.00049322363 0.00051645834 -16.663209 0 519000 -16.663209 -16.663209 -3.7337416e-05 -1.7320878e-05 -6.0561915e-05 -3.4129454e-05 -16.663209 0 519098 -16.663209 -16.663209 1.6869931e-06 -1.8241145e-05 -3.9644414e-07 2.3698568e-05 -16.663209 0 Loop time of 1.34417 on 1 procs for 656 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 = -16.6616887424 -16.6632091698 -16.6632091698 Force two-norm initial, final = 0.215718 1.78486e-08 Force max component initial, final = 0.203189 1.3966e-08 Final line search alpha, max atom move = 1 1.3966e-08 Iterations, force evaluations = 656 1311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0823 | 1.0823 | 1.0823 | 0.0 | 80.52 Neigh | 0.022715 | 0.022715 | 0.022715 | 0.0 | 1.69 Comm | 0.045548 | 0.045548 | 0.045548 | 0.0 | 3.39 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.06 Other | | 0.1927 | | | 14.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 Neighbor list builds = 17 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519098 -16.651007 -16.651007 106.24423 -9.8957852 4.2130736 324.41541 -16.651007 0 519100 -16.651116 -16.651116 20.96731 66.202229 63.444256 -66.744553 -16.651116 0 519200 -16.652336 -16.652336 2.6449621 -0.62120154 1.2544408 7.3016471 -16.652336 0 519300 -16.65234 -16.65234 0.39354956 0.40774913 1.3329323 -0.5600327 -16.65234 0 519400 -16.652341 -16.652341 0.022107777 0.059104884 0.19949599 -0.19227754 -16.652341 0 519500 -16.652341 -16.652341 -0.00087278795 0.011471703 0.028899179 -0.042989246 -16.652341 0 519600 -16.652341 -16.652341 -2.7508773e-06 1.082673e-05 -1.9314081e-05 2.3471932e-07 -16.652341 0 519700 -16.652341 -16.652341 6.8048153e-09 4.1154254e-09 8.7443072e-09 7.5547134e-09 -16.652341 0 519759 -16.652341 -16.652341 -2.1010276e-09 -3.9365366e-09 2.2453349e-09 -4.611881e-09 -16.652341 0 Loop time of 1.47885 on 1 procs for 661 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 = -16.6510065471 -16.6523409893 -16.6523409893 Force two-norm initial, final = 0.202815 3.91289e-12 Force max component initial, final = 0.191302 2.71944e-12 Final line search alpha, max atom move = 1 2.71944e-12 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2165 | 1.2165 | 1.2165 | 0.0 | 82.26 Neigh | 0.030054 | 0.030054 | 0.030054 | 0.0 | 2.03 Comm | 0.049662 | 0.049662 | 0.049662 | 0.0 | 3.36 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.05 Other | | 0.1816 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 23 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519759 -16.649744 -16.649744 22.969967 5.4619253 -7.5692631 71.017237 -16.649744 0 519800 -16.649813 -16.649813 -0.47295073 1.5790153 -0.53544291 -2.4624246 -16.649813 0 519900 -16.649815 -16.649815 -0.046843446 -0.0090397408 -0.027386827 -0.10410377 -16.649815 0 520000 -16.649815 -16.649815 -0.072280373 -0.10077455 -0.024905101 -0.091161474 -16.649815 0 520100 -16.649815 -16.649815 -0.0086871023 -0.0080305966 -0.010410231 -0.0076204795 -16.649815 0 520200 -16.649815 -16.649815 -0.00031924704 0.0015563977 -0.001187636 -0.0013265028 -16.649815 0 520300 -16.649815 -16.649815 -5.1424038e-06 -6.8491696e-06 -3.2099049e-06 -5.3681369e-06 -16.649815 0 520400 -16.649815 -16.649815 -2.7765525e-06 2.5795795e-06 -9.560956e-06 -1.3482809e-06 -16.649815 0 520432 -16.649815 -16.649815 3.0078256e-08 -1.2952002e-07 -1.2949088e-07 3.4924567e-07 -16.649815 0 Loop time of 1.71892 on 1 procs for 673 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 = -16.6497444363 -16.6498149125 -16.6498149125 Force two-norm initial, final = 0.0446785 3.12169e-10 Force max component initial, final = 0.0419003 2.06054e-10 Final line search alpha, max atom move = 1 2.06054e-10 Iterations, force evaluations = 673 1345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4564 | 1.4564 | 1.4564 | 0.0 | 84.73 Neigh | 0.0077391 | 0.0077391 | 0.0077391 | 0.0 | 0.45 Comm | 0.068246 | 0.068246 | 0.068246 | 0.0 | 3.97 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.04 Other | | 0.1856 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 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 : 520432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520432 -16.63913 -16.63913 96.219028 -11.05368 3.5456907 296.16507 -16.63913 0 520500 -16.640196 -16.640196 2.2482611 5.7987062 -4.8553217 5.8013986 -16.640196 0 520600 -16.640221 -16.640221 -0.26938668 -0.32744541 -0.5066219 0.025907278 -16.640221 0 520700 -16.640221 -16.640221 0.25183017 0.21047368 -0.14812741 0.69314425 -16.640221 0 520800 -16.640221 -16.640221 -0.00423149 -0.017866229 0.01549921 -0.010327451 -16.640221 0 520900 -16.640221 -16.640221 -0.0022153457 -0.0055977244 -0.012858089 0.011809776 -16.640221 0 521000 -16.640221 -16.640221 -0.000144939 -5.0682972e-05 -2.3631793e-05 -0.00036050224 -16.640221 0 521025 -16.640221 -16.640221 -3.6238659e-07 9.7009783e-07 -2.7024436e-07 -1.7870132e-06 -16.640221 0 Loop time of 1.02348 on 1 procs for 593 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 = -16.6391298381 -16.6402209189 -16.6402209189 Force two-norm initial, final = 0.184827 8.94144e-09 Force max component initial, final = 0.174761 1.93053e-09 Final line search alpha, max atom move = 0.5 9.65263e-10 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8207 | 0.8207 | 0.8207 | 0.0 | 80.19 Neigh | 0.056197 | 0.056197 | 0.056197 | 0.0 | 5.49 Comm | 0.037771 | 0.037771 | 0.037771 | 0.0 | 3.69 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.06 Other | | 0.108 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 25 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 : 521025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521025 -16.631233 -16.631233 80.176602 -16.002291 3.5121549 253.01994 -16.631233 0 521100 -16.632041 -16.632041 0.74579877 0.99112983 0.49865515 0.74761134 -16.632041 0 521200 -16.632045 -16.632045 0.37562669 0.94834002 -0.58243568 0.76097573 -16.632045 0 521300 -16.632045 -16.632045 0.00093720313 0.0020793654 0.0022371362 -0.0015048922 -16.632045 0 521395 -16.632045 -16.632045 0.00020459278 0.00024918132 0.00016337327 0.00020122375 -16.632045 0 Loop time of 1.18355 on 1 procs for 370 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 = -16.6312334439 -16.6320447614 -16.6320447614 Force two-norm initial, final = 0.15809 4.33237e-07 Force max component initial, final = 0.149378 1.47186e-07 Final line search alpha, max atom move = 0.5 7.35928e-08 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0102 | 1.0102 | 1.0102 | 0.0 | 85.36 Neigh | 0.035306 | 0.035306 | 0.035306 | 0.0 | 2.98 Comm | 0.034122 | 0.034122 | 0.034122 | 0.0 | 2.88 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.04 Other | | 0.1033 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 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 : 521395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521395 -16.624698 -16.624698 66.248994 -15.650218 3.0493103 211.34789 -16.624698 0 521400 -16.625057 -16.625057 -133.48943 -137.17705 -122.41671 -140.87453 -16.625057 0 521500 -16.62527 -16.62527 0.33546192 -0.11528848 0.090356522 1.0313177 -16.62527 0 521600 -16.625271 -16.625271 -0.036294015 0.00020121042 -0.044924834 -0.064158422 -16.625271 0 521700 -16.625271 -16.625271 0.001889786 0.0026006816 0.00078754864 0.0022811277 -16.625271 0 521771 -16.625271 -16.625271 6.573445e-06 4.3353002e-06 2.2084193e-05 -6.6991579e-06 -16.625271 0 Loop time of 0.876041 on 1 procs for 376 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 = -16.6246982152 -16.6252707668 -16.6252707668 Force two-norm initial, final = 0.132052 5.21651e-08 Force max component initial, final = 0.124831 1.30483e-08 Final line search alpha, max atom move = 0.5 6.52416e-09 Iterations, force evaluations = 376 751 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7137 | 0.7137 | 0.7137 | 0.0 | 81.47 Neigh | 0.054439 | 0.054439 | 0.054439 | 0.0 | 6.21 Comm | 0.035733 | 0.035733 | 0.035733 | 0.0 | 4.08 Output | 0.0035949 | 0.0035949 | 0.0035949 | 0.0 | 0.41 Modify | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.05 Other | | 0.06816 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 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 : 521771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521771 -16.619467 -16.619467 52.550497 -14.082549 2.2311681 169.50287 -16.619467 0 521800 -16.619819 -16.619819 5.7616868 9.0437425 8.3713288 -0.13001083 -16.619819 0 521900 -16.619836 -16.619836 -1.5390311 0.69887191 -3.2058869 -2.1100783 -16.619836 0 522000 -16.619839 -16.619839 -0.52552444 0.45845657 -1.5800946 -0.4549353 -16.619839 0 522100 -16.61984 -16.61984 0.94881078 1.8997441 0.073946293 0.87274198 -16.61984 0 522200 -16.619841 -16.619841 -0.23135956 -0.28467499 -0.28022576 -0.12917792 -16.619841 0 522300 -16.619841 -16.619841 -0.16239415 -0.12713056 -0.13504866 -0.22500323 -16.619841 0 522400 -16.619841 -16.619841 -0.044274182 -0.067264928 0.0010806185 -0.066638235 -16.619841 0 522500 -16.619841 -16.619841 -0.0073043901 -0.0080191537 -0.0076362024 -0.0062578141 -16.619841 0 522537 -16.619841 -16.619841 -1.863895e-06 -9.576631e-05 8.0150056e-05 1.0024569e-05 -16.619841 0 Loop time of 1.43405 on 1 procs for 766 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6194669982 -16.6198411049 -16.6198411049 Force two-norm initial, final = 0.105935 1.47223e-07 Force max component initial, final = 0.100154 5.66048e-08 Final line search alpha, max atom move = 0.5 2.83024e-08 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2127 | 1.2127 | 1.2127 | 0.0 | 84.56 Neigh | 0.015815 | 0.015815 | 0.015815 | 0.0 | 1.10 Comm | 0.044338 | 0.044338 | 0.044338 | 0.0 | 3.09 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.06 Other | | 0.1602 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 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 : 522537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522537 -16.615485 -16.615485 38.742215 -13.367567 1.4667694 128.12744 -16.615485 0 522600 -16.615697 -16.615697 -0.93707972 3.3598622 -6.1522493 -0.018852086 -16.615697 0 522700 -16.615704 -16.615704 -0.73286085 -1.0521959 0.23934743 -1.3857341 -16.615704 0 522800 -16.615704 -16.615704 0.16841272 0.456109 -0.32759694 0.3767261 -16.615704 0 522900 -16.615704 -16.615704 0.0029498833 0.0051545973 0.0016249032 0.0020701493 -16.615704 0 523000 -16.615704 -16.615704 -0.060565256 -0.12743519 -0.043479003 -0.010781577 -16.615704 0 523100 -16.615704 -16.615704 0.003652926 0.004167623 0.0076075128 -0.0008163578 -16.615704 0 523200 -16.615704 -16.615704 -0.00073971727 0.00026072325 -0.0033593041 0.00087942903 -16.615704 0 523249 -16.615704 -16.615704 8.5449826e-07 3.5317022e-06 -1.4874691e-06 5.192617e-07 -16.615704 0 Loop time of 1.54935 on 1 procs for 712 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6154854774 -16.6157037219 -16.6157037219 Force two-norm initial, final = 0.0802418 4.21714e-08 Force max component initial, final = 0.0757304 9.00761e-09 Final line search alpha, max atom move = 0.5 4.50381e-09 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3162 | 1.3162 | 1.3162 | 0.0 | 84.95 Neigh | 0.010827 | 0.010827 | 0.010827 | 0.0 | 0.70 Comm | 0.066915 | 0.066915 | 0.066915 | 0.0 | 4.32 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.05 Other | | 0.1545 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523249 -16.612694 -16.612694 28.09147 -8.2077479 1.7136163 90.768543 -16.612694 0 523300 -16.612802 -16.612802 5.8765935 2.5315505 6.8586691 8.2395607 -16.612802 0 523400 -16.612804 -16.612804 -0.0056916082 -0.054468048 -0.0027052587 0.040098482 -16.612804 0 523500 -16.612804 -16.612804 -0.00064752091 -0.006637977 0.0018660471 0.0028293672 -16.612804 0 523600 -16.612804 -16.612804 -6.4053506e-05 3.6970953e-05 -6.7391952e-05 -0.00016173952 -16.612804 0 523700 -16.612804 -16.612804 3.4085988e-06 1.3527124e-05 -6.9944411e-05 6.6643084e-05 -16.612804 0 523722 -16.612804 -16.612804 -6.1494567e-06 -3.1888507e-05 2.587685e-05 -1.2436713e-05 -16.612804 0 Loop time of 1.3129 on 1 procs for 473 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 = -16.6126944133 -16.6128039767 -16.6128039767 Force two-norm initial, final = 0.0567044 3.25317e-08 Force max component initial, final = 0.0536619 1.88559e-08 Final line search alpha, max atom move = 1 1.88559e-08 Iterations, force evaluations = 473 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0401 | 1.0401 | 1.0401 | 0.0 | 79.22 Neigh | 0.022561 | 0.022561 | 0.022561 | 0.0 | 1.72 Comm | 0.067963 | 0.067963 | 0.067963 | 0.0 | 5.18 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.04 Other | | 0.1816 | | | 13.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63018 ave 63018 max 63018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63018 Ave neighs/atom = 543.259 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 : 523722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523722 -16.611056 -16.611056 16.845293 -4.1535092 1.5358354 53.153554 -16.611056 0 523800 -16.611093 -16.611093 -0.89371782 -0.776363 -0.93064978 -0.97414068 -16.611093 0 523900 -16.611094 -16.611094 -0.20907971 -0.070110258 -0.26441092 -0.29271795 -16.611094 0 524000 -16.611094 -16.611094 -0.17777969 -0.064251112 -0.15678454 -0.31230341 -16.611094 0 524100 -16.611094 -16.611094 -0.057456563 -0.069567946 -0.054836832 -0.047964912 -16.611094 0 524129 -16.611094 -16.611094 -8.4391537e-06 -0.00012815206 0.011222226 -0.011119391 -16.611094 0 Loop time of 1.3561 on 1 procs for 407 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 = -16.6110556621 -16.6110938361 -16.6110938361 Force two-norm initial, final = 0.0331736 1.2335e-05 Force max component initial, final = 0.0314296 6.63631e-06 Final line search alpha, max atom move = 1 6.63631e-06 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0973 | 1.0973 | 1.0973 | 0.0 | 80.91 Neigh | 0.0053651 | 0.0053651 | 0.0053651 | 0.0 | 0.40 Comm | 0.073725 | 0.073725 | 0.073725 | 0.0 | 5.44 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.04 Other | | 0.1791 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524129 -16.610555 -16.610555 4.8665987 -1.5462048 0.034731737 16.111269 -16.610555 0 524200 -16.610559 -16.610559 0.010201475 0.0077478913 0.039351402 -0.016494869 -16.610559 0 524300 -16.610559 -16.610559 0.080818924 0.092080408 0.09842761 0.051948754 -16.610559 0 524400 -16.610559 -16.610559 -0.012620822 -0.021453909 -0.025983713 0.0095751549 -16.610559 0 524500 -16.610559 -16.610559 0.0067710832 0.0038612919 -0.0007549822 0.01720694 -16.610559 0 524553 -16.610559 -16.610559 -0.0040350812 0.002873079 -0.0063995899 -0.0085787328 -16.610559 0 Loop time of 0.913364 on 1 procs for 424 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 = -16.610554871 -16.6105585719 -16.6105585719 Force two-norm initial, final = 0.0100857 6.86846e-06 Force max component initial, final = 0.00952757 5.07313e-06 Final line search alpha, max atom move = 1 5.07313e-06 Iterations, force evaluations = 424 847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7721 | 0.7721 | 0.7721 | 0.0 | 84.53 Neigh | 0.0029321 | 0.0029321 | 0.0029321 | 0.0 | 0.32 Comm | 0.040417 | 0.040417 | 0.040417 | 0.0 | 4.43 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.05 Other | | 0.09734 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524553 -16.611186 -16.611186 -4.7201795 3.4992376 0.2314684 -17.891244 -16.611186 0 524600 -16.611191 -16.611191 -0.33326082 -0.74656919 -0.69451186 0.44129858 -16.611191 0 524700 -16.611191 -16.611191 0.096965691 0.016811688 0.031507884 0.2425775 -16.611191 0 524800 -16.611191 -16.611191 0.046062192 0.048729125 0.050992848 0.038464603 -16.611191 0 524900 -16.611191 -16.611191 0.0059058144 0.02043337 0.022081426 -0.024797353 -16.611191 0 525000 -16.611191 -16.611191 0.00038111082 0.00019576245 -0.00010649169 0.0010540617 -16.611191 0 525100 -16.611191 -16.611191 5.415961e-06 -9.2709416e-07 4.0506117e-06 1.3124365e-05 -16.611191 0 525200 -16.611191 -16.611191 1.4481859e-08 -1.5327479e-08 5.1745304e-08 7.0277529e-09 -16.611191 0 525205 -16.611191 -16.611191 -5.634678e-09 -7.7572022e-09 -4.544949e-09 -4.6018828e-09 -16.611191 0 Loop time of 1.29884 on 1 procs for 652 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 = -16.6111862023 -16.61119096 -16.61119096 Force two-norm initial, final = 0.0113654 1.79289e-11 Force max component initial, final = 0.0105805 4.58727e-12 Final line search alpha, max atom move = 1 4.58727e-12 Iterations, force evaluations = 652 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0804 | 1.0804 | 1.0804 | 0.0 | 83.18 Neigh | 0.002162 | 0.002162 | 0.002162 | 0.0 | 0.17 Comm | 0.081273 | 0.081273 | 0.081273 | 0.0 | 6.26 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.05 Other | | 0.1342 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525205 -16.612947 -16.612947 -16.767049 4.7047994 -1.4943801 -53.511566 -16.612947 0 525300 -16.612988 -16.612988 -0.025405426 -0.25538544 -0.12334759 0.30251676 -16.612988 0 525400 -16.612988 -16.612988 -0.065004524 0.032814087 -0.15793171 -0.06989595 -16.612988 0 525500 -16.612988 -16.612988 0.0018689087 4.4871328e-05 0.0054176553 0.00014419946 -16.612988 0 525567 -16.612988 -16.612988 -4.9255405e-06 -5.6574242e-06 -4.591797e-06 -4.5274001e-06 -16.612988 0 Loop time of 1.17616 on 1 procs for 362 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 = -16.6129470587 -16.6129879585 -16.6129879585 Force two-norm initial, final = 0.0334156 2.61929e-08 Force max component initial, final = 0.0316446 6.09571e-09 Final line search alpha, max atom move = 0.5 3.04785e-09 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99704 | 0.99704 | 0.99704 | 0.0 | 84.77 Neigh | 0.0099225 | 0.0099225 | 0.0099225 | 0.0 | 0.84 Comm | 0.054397 | 0.054397 | 0.054397 | 0.0 | 4.62 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.03 Other | | 0.1143 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 525567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525567 -16.615866 -16.615866 -26.633667 8.2405456 -1.1577491 -86.983798 -16.615866 0 525600 -16.615966 -16.615966 0.62713025 -0.18722494 4.6459799 -2.5773642 -16.615966 0 525700 -16.615976 -16.615976 0.07848547 0.034015783 0.079512891 0.12192774 -16.615976 0 525800 -16.615976 -16.615976 0.019909107 -0.10058736 0.099704145 0.060610532 -16.615976 0 525900 -16.615976 -16.615976 0.0089003914 0.013238993 0.0040606377 0.0094015439 -16.615976 0 526000 -16.615976 -16.615976 -0.0010585413 -0.0014933818 -0.0012796448 -0.0004025973 -16.615976 0 526019 -16.615976 -16.615976 0.00020358925 0.00034523492 0.00010423311 0.0001612997 -16.615976 0 Loop time of 1.36198 on 1 procs for 452 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 = -16.6158659172 -16.6159764062 -16.6159764062 Force two-norm initial, final = 0.0543574 2.39877e-07 Force max component initial, final = 0.051433 2.04096e-07 Final line search alpha, max atom move = 1 2.04096e-07 Iterations, force evaluations = 452 903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0717 | 1.0717 | 1.0717 | 0.0 | 78.69 Neigh | 0.022185 | 0.022185 | 0.022185 | 0.0 | 1.63 Comm | 0.068632 | 0.068632 | 0.068632 | 0.0 | 5.04 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.04 Other | | 0.1988 | | | 14.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 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 : 526019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526019 -16.619987 -16.619987 -37.598236 9.8709053 -2.112219 -120.55339 -16.619987 0 526100 -16.620201 -16.620201 -0.70461387 -0.25843186 -0.72848513 -1.1269246 -16.620201 0 526200 -16.620203 -16.620203 0.035956901 0.03086057 0.042344127 0.034666006 -16.620203 0 526300 -16.620203 -16.620203 0.00070903728 0.0022678218 -0.0095815169 0.0094408069 -16.620203 0 526374 -16.620203 -16.620203 -2.7670295e-07 -3.3466153e-06 1.0594249e-05 -8.0777426e-06 -16.620203 0 Loop time of 0.67849 on 1 procs for 355 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 = -16.6199865873 -16.6202025134 -16.6202025134 Force two-norm initial, final = 0.0752624 1.13427e-07 Force max component initial, final = 0.0712699 2.54222e-08 Final line search alpha, max atom move = 0.5 1.27111e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53363 | 0.53363 | 0.53363 | 0.0 | 78.65 Neigh | 0.016874 | 0.016874 | 0.016874 | 0.0 | 2.49 Comm | 0.036027 | 0.036027 | 0.036027 | 0.0 | 5.31 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.06 Other | | 0.09146 | | | 13.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 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 : 526374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526374 -16.625362 -16.625362 -47.635367 11.974786 -2.4166655 -152.46422 -16.625362 0 526400 -16.625687 -16.625687 4.0389382 -2.1089417 2.3961971 11.829559 -16.625687 0 526500 -16.625717 -16.625717 -0.58095842 -0.49552264 2.3471599 -3.5945126 -16.625717 0 526600 -16.625718 -16.625718 0.76874105 0.36459288 0.83914354 1.1024867 -16.625718 0 526700 -16.625718 -16.625718 0.15939788 0.010348273 0.31138111 0.15646425 -16.625718 0 526800 -16.625718 -16.625718 0.079065974 0.10923208 0.0037326705 0.12423317 -16.625718 0 526900 -16.625718 -16.625718 -0.029236162 -0.021800236 -0.033309467 -0.032598783 -16.625718 0 527000 -16.625718 -16.625718 0.0022247387 0.0032402978 0.0027613911 0.00067252733 -16.625718 0 527087 -16.625718 -16.625718 -3.4598885e-08 -4.2904139e-07 7.9190964e-07 -4.6666491e-07 -16.625718 0 Loop time of 1.84797 on 1 procs for 713 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6253617901 -16.6257182933 -16.6257182933 Force two-norm initial, final = 0.095233 2.14703e-08 Force max component initial, final = 0.0901128 5.24635e-09 Final line search alpha, max atom move = 0.5 2.62317e-09 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5258 | 1.5258 | 1.5258 | 0.0 | 82.56 Neigh | 0.019846 | 0.019846 | 0.019846 | 0.0 | 1.07 Comm | 0.053784 | 0.053784 | 0.053784 | 0.0 | 2.91 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.05 Other | | 0.2476 | | | 13.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62867 ave 62867 max 62867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62867 Ave neighs/atom = 541.957 Neighbor list builds = 15 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 : 527087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527087 -16.632057 -16.632057 -58.131407 12.778669 -3.0184323 -184.15446 -16.632057 0 527100 -16.632488 -16.632488 26.942679 16.350808 20.297898 44.179332 -16.632488 0 527200 -16.632586 -16.632586 -0.52398276 -1.5854442 0.87237306 -0.85887711 -16.632586 0 527300 -16.632586 -16.632586 0.014534103 0.034713311 -0.014298914 0.023187912 -16.632586 0 527400 -16.632586 -16.632586 0.00091614822 -0.0016842916 0.00063481147 0.0037979248 -16.632586 0 527442 -16.632586 -16.632586 -7.185288e-06 -0.00023810529 0.00018590216 3.0647271e-05 -16.632586 0 Loop time of 1.22625 on 1 procs for 355 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 = -16.6320565878 -16.632586334 -16.632586334 Force two-norm initial, final = 0.115016 9.60073e-07 Force max component initial, final = 0.108808 2.37986e-07 Final line search alpha, max atom move = 0.5 1.18993e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9163 | 0.9163 | 0.9163 | 0.0 | 74.72 Neigh | 0.096498 | 0.096498 | 0.096498 | 0.0 | 7.87 Comm | 0.051641 | 0.051641 | 0.051641 | 0.0 | 4.21 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.03 Other | | 0.1613 | | | 13.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62899 ave 62899 max 62899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62899 Ave neighs/atom = 542.233 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527442 -16.640114 -16.640114 -68.911298 11.96972 -3.0845977 -215.61902 -16.640114 0 527500 -16.640837 -16.640837 3.5379937 -0.52666751 4.1702176 6.9704311 -16.640837 0 527600 -16.640852 -16.640852 0.014498772 0.1828291 -0.18241291 0.043080129 -16.640852 0 527700 -16.640852 -16.640852 -0.078600359 -0.11830684 -0.11588432 -0.0016099221 -16.640852 0 527800 -16.640852 -16.640852 -0.010497501 -0.01156889 -0.013194392 -0.006729221 -16.640852 0 527821 -16.640852 -16.640852 -1.6144627e-05 -3.0780358e-05 -4.6783886e-05 2.9130364e-05 -16.640852 0 Loop time of 0.799225 on 1 procs for 379 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6401140648 -16.640852106 -16.640852106 Force two-norm initial, final = 0.134572 3.65805e-07 Force max component initial, final = 0.12735 9.60177e-08 Final line search alpha, max atom move = 0.5 4.80088e-08 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65786 | 0.65786 | 0.65786 | 0.0 | 82.31 Neigh | 0.037579 | 0.037579 | 0.037579 | 0.0 | 4.70 Comm | 0.024913 | 0.024913 | 0.024913 | 0.0 | 3.12 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.05 Other | | 0.07834 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62875 ave 62875 max 62875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62875 Ave neighs/atom = 542.026 Neighbor list builds = 17 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527821 -16.649558 -16.649558 -78.807142 9.5195151 -2.1788847 -243.76206 -16.649558 0 527900 -16.650512 -16.650512 -2.1488533 -3.2552875 -8.1847097 4.9934372 -16.650512 0 528000 -16.650526 -16.650526 0.044013542 0.31010061 -0.71994034 0.54188036 -16.650526 0 528100 -16.650526 -16.650526 0.047679346 0.071804028 0.021858133 0.049375878 -16.650526 0 528200 -16.650526 -16.650526 -0.002151929 0.0095160181 0.0086611041 -0.024632909 -16.650526 0 528300 -16.650526 -16.650526 0.001243364 0.0014633179 -0.0037668471 0.0060336214 -16.650526 0 528335 -16.650526 -16.650526 0.0025207544 0.0051868013 -0.0010491702 0.0034246322 -16.650526 0 Loop time of 1.41409 on 1 procs for 514 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6495582257 -16.6505260696 -16.6505260696 Force two-norm initial, final = 0.152131 3.96443e-06 Force max component initial, final = 0.143908 3.06029e-06 Final line search alpha, max atom move = 1 3.06029e-06 Iterations, force evaluations = 514 1027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.236 | 1.236 | 1.236 | 0.0 | 87.41 Neigh | 0.022613 | 0.022613 | 0.022613 | 0.0 | 1.60 Comm | 0.044932 | 0.044932 | 0.044932 | 0.0 | 3.18 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.04 Other | | 0.1098 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 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 : 528335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528335 -16.660349 -16.660349 -86.841198 7.2473381 -0.52698959 -267.24394 -16.660349 0 528400 -16.661512 -16.661512 -3.7067033 -9.2804769 -2.3560725 0.51643943 -16.661512 0 528500 -16.661543 -16.661543 0.29080721 0.56412635 0.20269407 0.10560122 -16.661543 0 528600 -16.661543 -16.661543 0.21450468 -0.052635358 0.70252895 -0.006379557 -16.661543 0 528700 -16.661543 -16.661543 -0.01691275 -0.014945221 -0.011866889 -0.023926139 -16.661543 0 528800 -16.661543 -16.661543 -0.00082117699 -0.0012369594 -4.9685071e-05 -0.0011768865 -16.661543 0 528900 -16.661543 -16.661543 -1.2661639e-05 -2.7393456e-05 -3.220786e-06 -7.3706734e-06 -16.661543 0 529000 -16.661543 -16.661543 1.3144238e-10 7.0497522e-10 8.667821e-10 -1.1774302e-09 -16.661543 0 529072 -16.661543 -16.661543 -2.6940077e-10 -3.1348846e-10 5.0989947e-11 -5.4570381e-10 -16.661543 0 Loop time of 1.5649 on 1 procs for 737 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 = -16.6603494191 -16.6615434031 -16.6615434031 Force two-norm initial, final = 0.166892 5.80784e-13 Force max component initial, final = 0.157689 3.22006e-13 Final line search alpha, max atom move = 1 3.22006e-13 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3167 | 1.3167 | 1.3167 | 0.0 | 84.14 Neigh | 0.045852 | 0.045852 | 0.045852 | 0.0 | 2.93 Comm | 0.066395 | 0.066395 | 0.066395 | 0.0 | 4.24 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.05 Other | | 0.135 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 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 : 529072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529072 -16.672271 -16.672271 -94.32735 1.4105796 1.5231285 -285.91576 -16.672271 0 529100 -16.673539 -16.673539 -16.572723 -19.706036 -10.872961 -19.139171 -16.673539 0 529200 -16.673647 -16.673647 -0.18935198 -0.19325818 0.56901327 -0.94381103 -16.673647 0 529300 -16.673648 -16.673648 -0.25071386 -0.58296582 -0.22514943 0.055973671 -16.673648 0 529400 -16.673648 -16.673648 -0.11736706 -0.15484755 0.029518671 -0.2267723 -16.673648 0 529500 -16.673648 -16.673648 -4.7794517e-05 0.00015978165 0.00027034202 -0.00057350722 -16.673648 0 529600 -16.673648 -16.673648 -2.9895545e-06 -6.4482488e-06 -4.6073513e-07 -2.0596796e-06 -16.673648 0 529700 -16.673648 -16.673648 5.3137991e-08 8.8863226e-08 8.794084e-08 -1.7390093e-08 -16.673648 0 529727 -16.673648 -16.673648 -5.8045697e-08 -1.4754293e-07 -3.9448712e-08 1.285455e-08 -16.673648 0 Loop time of 1.86895 on 1 procs for 655 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6722707521 -16.6736477744 -16.6736477744 Force two-norm initial, final = 0.178531 9.83822e-11 Force max component initial, final = 0.168613 8.69504e-11 Final line search alpha, max atom move = 1 8.69504e-11 Iterations, force evaluations = 655 1309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5104 | 1.5104 | 1.5104 | 0.0 | 80.81 Neigh | 0.080383 | 0.080383 | 0.080383 | 0.0 | 4.30 Comm | 0.07838 | 0.07838 | 0.07838 | 0.0 | 4.19 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.04 Other | | 0.1988 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 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 : 529727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529727 -16.684841 -16.684841 -97.405865 -8.1847884 3.9240365 -287.95684 -16.684841 0 529800 -16.686262 -16.686262 -0.14711345 -2.1064366 1.6418533 0.023242989 -16.686262 0 529900 -16.686278 -16.686278 0.092571461 0.52423243 2.1379392 -2.3844573 -16.686278 0 530000 -16.686279 -16.686279 0.91863697 1.3557182 -0.41277139 1.8129641 -16.686279 0 530100 -16.68628 -16.68628 0.0059913607 0.022205126 -0.036151293 0.031920249 -16.68628 0 530200 -16.68628 -16.68628 -1.4255363e-05 0.0063550956 -0.0053941189 -0.0010037429 -16.68628 0 530296 -16.68628 -16.68628 6.0945859e-07 8.8365526e-07 5.1917737e-07 4.2554313e-07 -16.68628 0 Loop time of 1.24088 on 1 procs for 569 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 = -16.6848407377 -16.6862797851 -16.6862797851 Force two-norm initial, final = 0.180212 9.94231e-10 Force max component initial, final = 0.169719 5.20457e-10 Final line search alpha, max atom move = 1 5.20457e-10 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0061 | 1.0061 | 1.0061 | 0.0 | 81.08 Neigh | 0.025121 | 0.025121 | 0.025121 | 0.0 | 2.02 Comm | 0.041324 | 0.041324 | 0.041324 | 0.0 | 3.33 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.05 Other | | 0.1675 | | | 13.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63098 ave 63098 max 63098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63098 Ave neighs/atom = 543.948 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 : 530296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530296 -16.697175 -16.697175 -94.85264 -20.595229 9.2447721 -273.20746 -16.697175 0 530300 -16.697979 -16.697979 85.827146 160.44099 130.2983 -33.257851 -16.697979 0 530400 -16.698469 -16.698469 7.5384857 8.9739331 -2.4845808 16.126105 -16.698469 0 530500 -16.698481 -16.698481 -0.82171691 -1.5518044 -0.062073006 -0.8512733 -16.698481 0 530600 -16.698481 -16.698481 -0.14784228 -0.068127797 -0.24800273 -0.12739631 -16.698481 0 530700 -16.698481 -16.698481 -0.0070172305 0.031077565 -0.076036757 0.0239075 -16.698481 0 530800 -16.698481 -16.698481 0.0036309991 0.0066605663 -0.011625306 0.015857736 -16.698481 0 530862 -16.698481 -16.698481 0.0010735614 -0.0067153913 0.012214847 -0.0022787711 -16.698481 0 Loop time of 0.92792 on 1 procs for 566 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 = -16.6971747247 -16.6984808205 -16.6984808205 Force two-norm initial, final = 0.17157 8.87485e-06 Force max component initial, final = 0.160934 7.19143e-06 Final line search alpha, max atom move = 1 7.19143e-06 Iterations, force evaluations = 566 1131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7584 | 0.7584 | 0.7584 | 0.0 | 81.73 Neigh | 0.040765 | 0.040765 | 0.040765 | 0.0 | 4.39 Comm | 0.035426 | 0.035426 | 0.035426 | 0.0 | 3.82 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.07 Other | | 0.09257 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 Neighbor list builds = 36 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530862 -16.707931 -16.707931 -80.731278 -32.821247 19.617089 -228.98968 -16.707931 0 530900 -16.708811 -16.708811 3.7530554 23.073164 -18.878299 7.0643009 -16.708811 0 531000 -16.708853 -16.708853 1.5071816 0.61107983 4.3079538 -0.39748888 -16.708853 0 531100 -16.708854 -16.708854 -0.066474445 0.54111561 -0.013813817 -0.72672513 -16.708854 0 531200 -16.708854 -16.708854 -0.1244268 0.18015988 -0.31034063 -0.24309966 -16.708854 0 531300 -16.708854 -16.708854 -0.005246919 -0.010599281 -0.0044818656 -0.00065961018 -16.708854 0 531400 -16.708854 -16.708854 -1.4017222e-06 -7.4835537e-06 -5.4935515e-07 3.8277422e-06 -16.708854 0 531500 -16.708854 -16.708854 -1.2131838e-08 4.3053259e-08 -4.1967656e-08 -3.7481117e-08 -16.708854 0 531506 -16.708854 -16.708854 -1.8548613e-09 -3.1884011e-09 9.7817919e-09 -1.2157974e-08 -16.708854 0 Loop time of 1.12427 on 1 procs for 644 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 = -16.7079314142 -16.7088539467 -16.7088539467 Force two-norm initial, final = 0.145377 2.23066e-11 Force max component initial, final = 0.134815 7.15855e-12 Final line search alpha, max atom move = 1 7.15855e-12 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94365 | 0.94365 | 0.94365 | 0.0 | 83.93 Neigh | 0.021496 | 0.021496 | 0.021496 | 0.0 | 1.91 Comm | 0.037539 | 0.037539 | 0.037539 | 0.0 | 3.34 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.06 Other | | 0.1207 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 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 : 531506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531506 -16.71542 -16.71542 -55.772331 -44.81919 32.364669 -154.86247 -16.71542 0 531600 -16.71583 -16.71583 -3.9473795 -6.3133926 -4.4074443 -1.1213018 -16.71583 0 531700 -16.715834 -16.715834 0.55274088 -0.79583024 1.447512 1.0065409 -16.715834 0 531800 -16.715836 -16.715836 -0.73484983 -1.2730194 1.0133662 -1.9448963 -16.715836 0 531900 -16.715836 -16.715836 -0.12260065 -0.35946959 -0.14139676 0.13306439 -16.715836 0 532000 -16.715836 -16.715836 0.0076976812 0.0076214718 0.011492926 0.0039786463 -16.715836 0 532100 -16.715836 -16.715836 0.00015973587 1.6891605e-05 0.0014244086 -0.00096209264 -16.715836 0 532200 -16.715836 -16.715836 1.3807707e-05 1.6883095e-05 -2.5160758e-05 4.9700785e-05 -16.715836 0 532300 -16.715836 -16.715836 2.2058272e-07 -1.8124017e-06 3.999728e-07 2.0741771e-06 -16.715836 0 532400 -16.715836 -16.715836 5.0327344e-09 2.0511154e-08 2.5670953e-08 -3.1083904e-08 -16.715836 0 532454 -16.715836 -16.715836 1.8301153e-08 2.0498434e-08 2.8646487e-08 5.7585372e-09 -16.715836 0 Loop time of 2.06625 on 1 procs for 948 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 = -16.7154198037 -16.715836361 -16.715836361 Force two-norm initial, final = 0.102549 2.3975e-11 Force max component initial, final = 0.0911347 1.68515e-11 Final line search alpha, max atom move = 1 1.68515e-11 Iterations, force evaluations = 948 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7847 | 1.7847 | 1.7847 | 0.0 | 86.37 Neigh | 0.022041 | 0.022041 | 0.022041 | 0.0 | 1.07 Comm | 0.055011 | 0.055011 | 0.055011 | 0.0 | 2.66 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0010254 | 0.0010254 | 0.0010254 | 0.0 | 0.05 Other | | 0.2032 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 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 : 532454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532454 -16.718378 -16.718378 -22.217457 -55.072814 46.591884 -58.17144 -16.718378 0 532500 -16.718438 -16.718438 -0.38285912 -0.645138 -0.11794736 -0.38549198 -16.718438 0 532600 -16.718439 -16.718439 -0.044843757 -0.032682445 -0.067629996 -0.03421883 -16.718439 0 532700 -16.718439 -16.718439 -0.010838288 -0.013348048 -0.013820003 -0.0053468137 -16.718439 0 532800 -16.718439 -16.718439 -0.011748979 -0.018287759 -0.021495402 0.004536225 -16.718439 0 532900 -16.718439 -16.718439 -2.2202882e-05 5.549449e-05 4.6853632e-05 -0.00016895677 -16.718439 0 532903 -16.718439 -16.718439 4.1493902e-06 1.3883839e-06 -1.0899697e-05 2.1959484e-05 -16.718439 0 Loop time of 0.700561 on 1 procs for 449 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 = -16.7183782949 -16.7184390769 -16.7184390769 Force two-norm initial, final = 0.0560048 2.03036e-08 Force max component initial, final = 0.0342237 1.29196e-08 Final line search alpha, max atom move = 1 1.29196e-08 Iterations, force evaluations = 449 897 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59564 | 0.59564 | 0.59564 | 0.0 | 85.02 Neigh | 0.0044558 | 0.0044558 | 0.0044558 | 0.0 | 0.64 Comm | 0.025581 | 0.025581 | 0.025581 | 0.0 | 3.65 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.07 Other | | 0.0743 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532903 -16.71677 -16.71677 11.829519 -59.810856 57.023644 38.275768 -16.71677 0 533000 -16.716803 -16.716803 -0.64684417 -1.1097732 0.5197257 -1.3504851 -16.716803 0 533100 -16.716803 -16.716803 -0.19287346 -0.31076223 -0.16530118 -0.10255696 -16.716803 0 533200 -16.716803 -16.716803 -0.010195257 -0.20021188 0.049424215 0.12020189 -16.716803 0 533300 -16.716803 -16.716803 -0.0059843145 -0.0073913313 -0.0062671719 -0.0042944402 -16.716803 0 533400 -16.716803 -16.716803 0.00096437496 1.2261655e-05 0.0011700688 0.0017107944 -16.716803 0 533500 -16.716803 -16.716803 -0.00012198632 0.00010224204 0.00021064309 -0.0006788441 -16.716803 0 533600 -16.716803 -16.716803 -5.5524557e-05 -7.5732003e-05 -0.00029152172 0.00020068006 -16.716803 0 533617 -16.716803 -16.716803 6.1573683e-07 6.6714002e-07 6.216167e-07 5.5845377e-07 -16.716803 0 Loop time of 1.27877 on 1 procs for 714 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.71677015 -16.7168027777 -16.7168027777 Force two-norm initial, final = 0.0543212 1.17377e-08 Force max component initial, final = 0.0351845 3.13215e-09 Final line search alpha, max atom move = 0.5 1.56608e-09 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1033 | 1.1033 | 1.1033 | 0.0 | 86.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039917 | 0.039917 | 0.039917 | 0.0 | 3.12 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.06 Other | | 0.1347 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63226 ave 63226 max 63226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63226 Ave neighs/atom = 545.052 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 : 533617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533617 -16.71183 -16.71183 40.982193 -56.250464 61.609693 117.58735 -16.71183 0 533700 -16.712047 -16.712047 1.0475243 1.7132568 0.74460921 0.68470686 -16.712047 0 533800 -16.712048 -16.712048 0.04235853 -0.10408259 0.18722825 0.043929927 -16.712048 0 533900 -16.712048 -16.712048 0.020863441 0.025419362 0.0085923852 0.028578578 -16.712048 0 533901 -16.712048 -16.712048 -0.0016194578 -0.0012116527 -0.0059737892 0.0023270685 -16.712048 0 Loop time of 0.543857 on 1 procs for 284 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7118296738 -16.7120476828 -16.7120476828 Force two-norm initial, final = 0.0887117 4.60395e-06 Force max component initial, final = 0.0691761 3.51443e-06 Final line search alpha, max atom move = 1 3.51443e-06 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44903 | 0.44903 | 0.44903 | 0.0 | 82.56 Neigh | 0.0059593 | 0.0059593 | 0.0059593 | 0.0 | 1.10 Comm | 0.02455 | 0.02455 | 0.02455 | 0.0 | 4.51 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.06 Other | | 0.06391 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63202 ave 63202 max 63202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63202 Ave neighs/atom = 544.845 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 : 533901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533901 -16.705261 -16.705261 57.606699 -50.147157 59.864098 163.10316 -16.705261 0 534000 -16.705651 -16.705651 -0.64347857 0.58946945 -0.70284083 -1.8170643 -16.705651 0 534100 -16.705652 -16.705652 -0.24663308 -0.19205182 0.46125472 -1.0091021 -16.705652 0 534200 -16.705652 -16.705652 -0.044334734 -0.36504738 0.45960317 -0.22755999 -16.705652 0 534300 -16.705652 -16.705652 -0.044238743 -0.23422308 0.0029291949 0.098577656 -16.705652 0 534400 -16.705652 -16.705652 0.012663308 0.010358352 0.0046970475 0.022934525 -16.705652 0 534500 -16.705652 -16.705652 -1.7540002e-05 4.5402243e-05 0.00012481917 -0.00022284142 -16.705652 0 534555 -16.705652 -16.705652 0.00015387867 0.00014147892 0.00010703447 0.00021312261 -16.705652 0 Loop time of 1.23209 on 1 procs for 654 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 = -16.7052614314 -16.7056522298 -16.7056522298 Force two-norm initial, final = 0.112136 1.77501e-07 Force max component initial, final = 0.0959704 1.25394e-07 Final line search alpha, max atom move = 1 1.25394e-07 Iterations, force evaluations = 654 1307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.038 | 1.038 | 1.038 | 0.0 | 84.25 Neigh | 0.011774 | 0.011774 | 0.011774 | 0.0 | 0.96 Comm | 0.038198 | 0.038198 | 0.038198 | 0.0 | 3.10 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.06 Other | | 0.1432 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534555 -16.698426 -16.698426 61.77945 -43.128547 54.532626 173.93427 -16.698426 0 534600 -16.698851 -16.698851 -3.3394241 -0.70588926 -6.5520164 -2.7603666 -16.698851 0 534700 -16.698866 -16.698866 0.0018701078 0.1486367 -0.090342619 -0.052683762 -16.698866 0 534800 -16.698866 -16.698866 8.9281556e-05 -0.0047568017 0.051149315 -0.046124669 -16.698866 0 534900 -16.698866 -16.698866 0.00018632921 -7.318663e-05 0.00030356111 0.00032861315 -16.698866 0 535000 -16.698866 -16.698866 -1.6288316e-05 8.5330962e-05 2.0589258e-06 -0.00013625484 -16.698866 0 535021 -16.698866 -16.698866 3.6892139e-06 2.1580125e-05 6.7742335e-06 -1.7286717e-05 -16.698866 0 Loop time of 0.765561 on 1 procs for 466 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 = -16.6984264664 -16.6988663359 -16.6988663359 Force two-norm initial, final = 0.116535 1.69133e-08 Force max component initial, final = 0.10237 1.27066e-08 Final line search alpha, max atom move = 1 1.27066e-08 Iterations, force evaluations = 466 931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62986 | 0.62986 | 0.62986 | 0.0 | 82.27 Neigh | 0.022883 | 0.022883 | 0.022883 | 0.0 | 2.99 Comm | 0.029175 | 0.029175 | 0.029175 | 0.0 | 3.81 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.06 Other | | 0.083 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535021 -16.692152 -16.692152 57.640411 -35.945594 46.141146 162.72568 -16.692152 0 535100 -16.692532 -16.692532 0.78100712 2.4401786 -0.1924374 0.095280146 -16.692532 0 535200 -16.692535 -16.692535 -0.038718868 -0.038943619 -0.08564484 0.0084318537 -16.692535 0 535300 -16.692535 -16.692535 0.003041774 0.0094269215 -0.0037076578 0.0034060584 -16.692535 0 535375 -16.692535 -16.692535 -5.3071718e-05 -0.00073677411 -0.0017816515 0.0023592105 -16.692535 0 Loop time of 0.584087 on 1 procs for 354 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6921521377 -16.6925354254 -16.6925354254 Force two-norm initial, final = 0.107723 4.84812e-06 Force max component initial, final = 0.0958007 1.38887e-06 Final line search alpha, max atom move = 1 1.38887e-06 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48368 | 0.48368 | 0.48368 | 0.0 | 82.81 Neigh | 0.013509 | 0.013509 | 0.013509 | 0.0 | 2.31 Comm | 0.022448 | 0.022448 | 0.022448 | 0.0 | 3.84 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.06 Other | | 0.06401 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 535375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535375 -16.686873 -16.686873 48.882843 -28.675144 36.579219 138.74445 -16.686873 0 535400 -16.687127 -16.687127 3.2821166 1.0487227 5.0375456 3.7600815 -16.687127 0 535500 -16.687151 -16.687151 -0.50943106 -0.08577056 0.04674235 -1.489265 -16.687151 0 535600 -16.687151 -16.687151 -0.45901798 -0.45484314 -0.10812035 -0.81409045 -16.687151 0 535700 -16.687151 -16.687151 -0.097569902 -0.21251668 -0.058731748 -0.021461274 -16.687151 0 535800 -16.687151 -16.687151 -0.0014963375 0.0070246008 -0.015549069 0.0040354556 -16.687151 0 535900 -16.687151 -16.687151 7.279966e-07 7.2553688e-05 0.00016282128 -0.00023319098 -16.687151 0 536000 -16.687151 -16.687151 2.6968716e-07 1.9478006e-06 -2.4147228e-06 1.2759837e-06 -16.687151 0 536094 -16.687151 -16.687151 -7.6140253e-10 -4.9317405e-09 -2.8059889e-09 5.4535218e-09 -16.687151 0 Loop time of 1.21897 on 1 procs for 719 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6868729122 -16.6871510645 -16.6871510645 Force two-norm initial, final = 0.0911753 1.6226e-11 Force max component initial, final = 0.0817045 3.36834e-12 Final line search alpha, max atom move = 0.5 1.68417e-12 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0411 | 1.0411 | 1.0411 | 0.0 | 85.41 Neigh | 0.015888 | 0.015888 | 0.015888 | 0.0 | 1.30 Comm | 0.041475 | 0.041475 | 0.041475 | 0.0 | 3.40 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.06 Other | | 0.1195 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 536094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536094 -16.68283 -16.68283 39.267436 -19.010352 28.175393 108.63727 -16.68283 0 536100 -16.682945 -16.682945 -0.37254697 -9.1666438 16.910025 -8.8610224 -16.682945 0 536200 -16.682999 -16.682999 -0.22722294 -0.57766118 -0.15208155 0.048073904 -16.682999 0 536300 -16.682999 -16.682999 0.04334437 0.08556415 -0.018606138 0.063075097 -16.682999 0 536400 -16.682999 -16.682999 0.021439607 0.031204294 0.025285937 0.0078285883 -16.682999 0 536500 -16.682999 -16.682999 9.656425e-06 -3.3584635e-05 5.7731322e-05 4.8225882e-06 -16.682999 0 536600 -16.682999 -16.682999 3.8353452e-06 6.7158552e-06 6.0943524e-06 -1.3041719e-06 -16.682999 0 536700 -16.682999 -16.682999 -1.1660861e-07 -1.4510273e-07 -2.0411401e-07 -6.0908984e-10 -16.682999 0 536800 -16.682999 -16.682999 -1.6771438e-09 -1.9535985e-09 -1.3690481e-09 -1.7087847e-09 -16.682999 0 536808 -16.682999 -16.682999 -1.1647837e-09 1.3112827e-10 -1.4337473e-09 -2.1917321e-09 -16.682999 0 Loop time of 1.44183 on 1 procs for 714 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 = -16.6828303199 -16.6829988843 -16.6829988843 Force two-norm initial, final = 0.0708576 1.81333e-12 Force max component initial, final = 0.06399 1.29096e-12 Final line search alpha, max atom move = 1 1.29096e-12 Iterations, force evaluations = 714 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2396 | 1.2396 | 1.2396 | 0.0 | 85.97 Neigh | 0.011938 | 0.011938 | 0.011938 | 0.0 | 0.83 Comm | 0.040603 | 0.040603 | 0.040603 | 0.0 | 2.82 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.02 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.05 Other | | 0.1487 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536808 -16.680133 -16.680133 24.497046 -15.16518 17.263975 71.392344 -16.680133 0 536900 -16.680207 -16.680207 -1.4812494 0.78004061 -4.4318742 -0.7919146 -16.680207 0 537000 -16.680208 -16.680208 -0.12711961 -0.5210471 0.083288581 0.05639968 -16.680208 0 537100 -16.680208 -16.680208 -0.023936329 -0.025268876 -0.0049170608 -0.04162305 -16.680208 0 537200 -16.680208 -16.680208 0.00026223221 0.00030238839 0.00030849209 0.00017581616 -16.680208 0 537205 -16.680208 -16.680208 -0.0010565434 -0.0012399802 -0.0047628972 0.0028332471 -16.680208 0 Loop time of 0.610567 on 1 procs for 397 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 = -16.6801327962 -16.6802079157 -16.6802079157 Force two-norm initial, final = 0.046733 3.40572e-06 Force max component initial, final = 0.04206 2.80631e-06 Final line search alpha, max atom move = 1 2.80631e-06 Iterations, force evaluations = 397 793 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51695 | 0.51695 | 0.51695 | 0.0 | 84.67 Neigh | 0.0038719 | 0.0038719 | 0.0038719 | 0.0 | 0.63 Comm | 0.021805 | 0.021805 | 0.021805 | 0.0 | 3.57 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.07 Other | | 0.0674 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 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 : 537205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537205 -16.678828 -16.678828 12.49693 -6.2144247 8.4456132 35.259601 -16.678828 0 537300 -16.678847 -16.678847 -0.30856922 -0.54569238 -0.096868689 -0.2831466 -16.678847 0 537400 -16.678847 -16.678847 6.3882631e-05 2.273943e-05 -0.00067866228 0.00084757074 -16.678847 0 537500 -16.678847 -16.678847 1.0485084e-05 1.3304621e-05 -8.2305385e-06 2.638117e-05 -16.678847 0 537560 -16.678847 -16.678847 -9.8491018e-10 1.3568974e-08 -4.0703387e-08 2.4179683e-08 -16.678847 0 Loop time of 0.782601 on 1 procs for 355 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6788284711 -16.6788468594 -16.6788468594 Force two-norm initial, final = 0.0229161 5.9389e-10 Force max component initial, final = 0.0207754 1.30741e-10 Final line search alpha, max atom move = 0.5 6.53707e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.699 | 0.699 | 0.699 | 0.0 | 89.32 Neigh | 0.0047233 | 0.0047233 | 0.0047233 | 0.0 | 0.60 Comm | 0.020054 | 0.020054 | 0.020054 | 0.0 | 2.56 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.05 Other | | 0.05835 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 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 : 537560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537560 -16.678925 -16.678925 -0.58280701 0.3079707 -0.35793335 -1.6984584 -16.678925 0 537600 -16.678925 -16.678925 -0.1225988 -0.13543712 -0.051688535 -0.18067075 -16.678925 0 537700 -16.678925 -16.678925 -4.046325e-05 -0.00014613904 -5.8067651e-05 8.2816937e-05 -16.678925 0 537800 -16.678925 -16.678925 -2.0730586e-06 -2.4315755e-06 -3.2277705e-06 -5.5982963e-07 -16.678925 0 537891 -16.678925 -16.678925 -3.9762557e-09 -5.7897814e-09 -4.7722132e-09 -1.3667726e-09 -16.678925 0 Loop time of 0.645348 on 1 procs for 331 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 = -16.6789248293 -16.6789248681 -16.6789248681 Force two-norm initial, final = 0.00108919 4.69644e-12 Force max component initial, final = 0.00100082 3.41162e-12 Final line search alpha, max atom move = 1 3.41162e-12 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56466 | 0.56466 | 0.56466 | 0.0 | 87.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026553 | 0.026553 | 0.026553 | 0.0 | 4.11 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.06 Other | | 0.0537 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537891 -16.680428 -16.680428 -13.135184 7.232297 -8.4869707 -38.150879 -16.680428 0 537900 -16.680445 -16.680445 -14.774374 -1.9281236 -17.649485 -24.745513 -16.680445 0 538000 -16.68045 -16.68045 -0.060557905 0.252721 0.14152839 -0.57592311 -16.68045 0 538100 -16.68045 -16.68045 0.0033824895 -0.0015259723 0.0048192125 0.0068542282 -16.68045 0 538200 -16.68045 -16.68045 0.0001381445 0.0012263662 -0.00062324618 -0.00018868656 -16.68045 0 538201 -16.68045 -16.68045 -0.0004273035 -0.0011635105 0.00045133832 -0.00056973827 -16.68045 0 Loop time of 0.651681 on 1 procs for 310 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 = -16.6804283417 -16.6804499333 -16.6804499333 Force two-norm initial, final = 0.0247105 1.09756e-06 Force max component initial, final = 0.0224803 6.85539e-07 Final line search alpha, max atom move = 1 6.85539e-07 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56796 | 0.56796 | 0.56796 | 0.0 | 87.15 Neigh | 0.0060961 | 0.0060961 | 0.0060961 | 0.0 | 0.94 Comm | 0.026087 | 0.026087 | 0.026087 | 0.0 | 4.00 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.05 Other | | 0.05112 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 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 : 538201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538201 -16.683326 -16.683326 -24.884215 14.402466 -17.545819 -71.509291 -16.683326 0 538300 -16.683405 -16.683405 0.34523432 0.30369168 0.35250074 0.37951054 -16.683405 0 538400 -16.683405 -16.683405 -0.033651162 -0.038058673 -0.071465934 0.0085711211 -16.683405 0 538500 -16.683405 -16.683405 -0.0036814457 -0.0077079798 0.0069095691 -0.010245927 -16.683405 0 538589 -16.683405 -16.683405 -0.00058026329 -0.0010337883 -9.0509803e-05 -0.00061649176 -16.683405 0 Loop time of 0.930122 on 1 procs for 388 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 = -16.6833257494 -16.6834052543 -16.6834052543 Force two-norm initial, final = 0.0467059 8.93023e-07 Force max component initial, final = 0.0421338 6.09016e-07 Final line search alpha, max atom move = 1 6.09016e-07 Iterations, force evaluations = 388 775 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80584 | 0.80584 | 0.80584 | 0.0 | 86.64 Neigh | 0.0081379 | 0.0081379 | 0.0081379 | 0.0 | 0.87 Comm | 0.023046 | 0.023046 | 0.023046 | 0.0 | 2.48 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.01 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.05 Other | | 0.0926 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 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 : 538589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538589 -16.687547 -16.687547 -36.072769 19.934266 -25.527942 -102.62463 -16.687547 0 538600 -16.687685 -16.687685 -6.7912874 -10.075515 -11.447812 1.1494646 -16.687685 0 538700 -16.687714 -16.687714 0.17837994 -0.35406375 0.032190351 0.85701323 -16.687714 0 538800 -16.687714 -16.687714 0.038814019 -0.017426426 0.034068891 0.099799593 -16.687714 0 538900 -16.687714 -16.687714 0.0011850678 -0.0034941663 0.0055789213 0.0014704483 -16.687714 0 538949 -16.687714 -16.687714 -1.9783996e-07 1.5105252e-07 1.3642154e-06 -2.1087878e-06 -16.687714 0 Loop time of 0.589916 on 1 procs for 360 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6875469322 -16.687714228 -16.687714228 Force two-norm initial, final = 0.0670216 4.42586e-08 Force max component initial, final = 0.0604591 8.56205e-09 Final line search alpha, max atom move = 0.5 4.28103e-09 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47858 | 0.47858 | 0.47858 | 0.0 | 81.13 Neigh | 0.030577 | 0.030577 | 0.030577 | 0.0 | 5.18 Comm | 0.021354 | 0.021354 | 0.021354 | 0.0 | 3.62 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.06 Other | | 0.05895 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63098 ave 63098 max 63098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63098 Ave neighs/atom = 543.948 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 : 538949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538949 -16.692954 -16.692954 -45.407369 26.436534 -33.635498 -129.02314 -16.692954 0 539000 -16.693218 -16.693218 3.0712644 3.6937963 9.4771877 -3.9571908 -16.693218 0 539100 -16.693225 -16.693225 -0.059041422 -0.17336172 0.11599714 -0.11975969 -16.693225 0 539200 -16.693225 -16.693225 -0.0055999446 0.011709569 -0.0076066279 -0.020902774 -16.693225 0 539300 -16.693225 -16.693225 -0.0018214049 -0.0029683535 -0.0023351016 -0.00016075949 -16.693225 0 539400 -16.693225 -16.693225 6.4371203e-08 -1.393541e-07 -5.8315735e-07 9.1562506e-07 -16.693225 0 539500 -16.693225 -16.693225 5.1637751e-08 -3.8697475e-07 -2.0787642e-07 7.4976442e-07 -16.693225 0 539585 -16.693225 -16.693225 6.016287e-10 7.7439066e-10 9.8840596e-10 4.2089484e-11 -16.693225 0 Loop time of 1.05365 on 1 procs for 636 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.692954301 -16.6932245952 -16.6932245952 Force two-norm initial, final = 0.0846535 8.4099e-13 Force max component initial, final = 0.0759967 5.8207e-13 Final line search alpha, max atom move = 1 5.8207e-13 Iterations, force evaluations = 636 1271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8715 | 0.8715 | 0.8715 | 0.0 | 82.71 Neigh | 0.008271 | 0.008271 | 0.008271 | 0.0 | 0.78 Comm | 0.049179 | 0.049179 | 0.049179 | 0.0 | 4.67 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.06 Other | | 0.1238 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63114 ave 63114 max 63114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63114 Ave neighs/atom = 544.086 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 : 539585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539585 -16.699293 -16.699293 -53.054864 31.72454 -41.959296 -148.92984 -16.699293 0 539600 -16.699603 -16.699603 -17.835886 -25.444114 -33.114002 5.0504571 -16.699603 0 539700 -16.699658 -16.699658 0.16430438 0.16407982 0.23063792 0.098195409 -16.699658 0 539800 -16.699658 -16.699658 -0.014888668 0.10020871 0.067511895 -0.21238661 -16.699658 0 539900 -16.699658 -16.699658 -0.013887087 0.01885336 -0.06885238 0.0083377594 -16.699658 0 540000 -16.699658 -16.699658 0.00031942936 -0.0021679752 -0.0038718967 0.0069981599 -16.699658 0 540100 -16.699658 -16.699658 -7.8106151e-05 -9.2626566e-05 -8.1845651e-05 -5.9846238e-05 -16.699658 0 540187 -16.699658 -16.699658 2.6133063e-07 -1.7140321e-06 1.523397e-06 9.7462704e-07 -16.699658 0 Loop time of 1.03006 on 1 procs for 602 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 = -16.6992933365 -16.6996583866 -16.6996583866 Force two-norm initial, final = 0.0982874 2.98069e-09 Force max component initial, final = 0.0877009 1.00896e-09 Final line search alpha, max atom move = 1 1.00896e-09 Iterations, force evaluations = 602 1203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86348 | 0.86348 | 0.86348 | 0.0 | 83.83 Neigh | 0.029868 | 0.029868 | 0.029868 | 0.0 | 2.90 Comm | 0.035595 | 0.035595 | 0.035595 | 0.0 | 3.46 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.06 Other | | 0.1003 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63066 ave 63066 max 63066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63066 Ave neighs/atom = 543.672 Neighbor list builds = 15 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 : 540187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540187 -16.706082 -16.706082 -54.597219 39.658435 -48.565258 -154.88483 -16.706082 0 540200 -16.706415 -16.706415 4.3411449 -32.77335 27.188429 18.608356 -16.706415 0 540300 -16.706485 -16.706485 -2.4243288 -2.8758506 0.21258711 -4.609723 -16.706485 0 540400 -16.706487 -16.706487 -0.98422906 -0.24527219 -2.2379064 -0.46950863 -16.706487 0 540500 -16.706488 -16.706488 0.057203532 -0.080193867 -0.044760206 0.29656467 -16.706488 0 540600 -16.706488 -16.706488 -0.092603785 -0.11701699 -0.10385983 -0.05693454 -16.706488 0 540700 -16.706488 -16.706488 0.00015626166 1.8868091e-05 0.0012778255 -0.00082790857 -16.706488 0 540800 -16.706488 -16.706488 0.00034117918 -0.00099266559 0.00079389575 0.0012223074 -16.706488 0 540900 -16.706488 -16.706488 1.1015432e-06 3.3490654e-06 3.067193e-06 -3.1116288e-06 -16.706488 0 541000 -16.706488 -16.706488 3.5920735e-05 4.8395382e-05 9.0002511e-05 -3.0635688e-05 -16.706488 0 541100 -16.706488 -16.706488 1.98802e-06 4.0779244e-06 3.4210764e-06 -1.5349409e-06 -16.706488 0 541179 -16.706488 -16.706488 -1.6263207e-07 -2.503371e-07 6.334706e-08 -3.0090618e-07 -16.706488 0 Loop time of 1.91928 on 1 procs for 992 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 = -16.7060822129 -16.7064876069 -16.7064876069 Force two-norm initial, final = 0.103916 2.34197e-10 Force max component initial, final = 0.091182 1.77156e-10 Final line search alpha, max atom move = 1 1.77156e-10 Iterations, force evaluations = 992 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6824 | 1.6824 | 1.6824 | 0.0 | 87.66 Neigh | 0.010965 | 0.010965 | 0.010965 | 0.0 | 0.57 Comm | 0.055063 | 0.055063 | 0.055063 | 0.0 | 2.87 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.01 Modify | 0.0010607 | 0.0010607 | 0.0010607 | 0.0 | 0.06 Other | | 0.1695 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63066 ave 63066 max 63066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63066 Ave neighs/atom = 543.672 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 : 541179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541179 -16.712469 -16.712469 -51.151582 45.805573 -54.118355 -145.14196 -16.712469 0 541200 -16.712788 -16.712788 12.784136 15.321618 1.3172802 21.713509 -16.712788 0 541300 -16.71282 -16.71282 1.1983919 3.1059633 0.78742399 -0.2982117 -16.71282 0 541400 -16.712822 -16.712822 -0.18222715 -0.47438729 0.81431482 -0.88660898 -16.712822 0 541500 -16.712822 -16.712822 -0.011986312 -0.55897111 0.31786173 0.20515045 -16.712822 0 541600 -16.712823 -16.712823 0.0047098447 0.0041751908 0.0091383186 0.00081602459 -16.712823 0 541700 -16.712823 -16.712823 0.00011774819 2.6351662e-05 0.00048195983 -0.00015506691 -16.712823 0 541733 -16.712823 -16.712823 -0.00023894276 0.00019723934 -0.0010216064 0.00010753875 -16.712823 0 Loop time of 1.00519 on 1 procs for 554 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 = -16.71246878 -16.7128225333 -16.7128225333 Force two-norm initial, final = 0.100059 6.39605e-07 Force max component initial, final = 0.0854223 6.01182e-07 Final line search alpha, max atom move = 1 6.01182e-07 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8351 | 0.8351 | 0.8351 | 0.0 | 83.08 Neigh | 0.01496 | 0.01496 | 0.01496 | 0.0 | 1.49 Comm | 0.050863 | 0.050863 | 0.050863 | 0.0 | 5.06 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.06 Other | | 0.1035 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63058 ave 63058 max 63058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63058 Ave neighs/atom = 543.603 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541733 -16.717195 -16.717195 -36.135965 52.156611 -56.524886 -104.03962 -16.717195 0 541800 -16.717379 -16.717379 -1.426666 -0.075605694 -4.0258189 -0.17857337 -16.717379 0 541900 -16.717383 -16.717383 -1.0181066 0.60791186 -0.61865035 -3.0435813 -16.717383 0 542000 -16.717384 -16.717384 -0.49442565 0.0095080265 -0.30253941 -1.1902456 -16.717384 0 542100 -16.717384 -16.717384 -0.60913446 -1.1214734 -0.2767939 -0.42913613 -16.717384 0 542200 -16.717384 -16.717384 0.00057047202 0.00044446168 0.00074226357 0.00052469082 -16.717384 0 542300 -16.717384 -16.717384 -3.2588383e-06 -2.5255167e-06 -4.1390996e-06 -3.1118987e-06 -16.717384 0 542400 -16.717384 -16.717384 -1.6435487e-09 -2.231164e-09 -1.7152699e-09 -9.8421234e-10 -16.717384 0 542409 -16.717384 -16.717384 2.2448471e-10 -3.1525576e-09 1.5936159e-09 2.2323958e-09 -16.717384 0 Loop time of 1.61786 on 1 procs for 676 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 = -16.7171948986 -16.7173843655 -16.7173843655 Force two-norm initial, final = 0.0794902 2.91233e-12 Force max component initial, final = 0.0612162 1.85421e-12 Final line search alpha, max atom move = 1 1.85421e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3067 | 1.3067 | 1.3067 | 0.0 | 80.77 Neigh | 0.029487 | 0.029487 | 0.029487 | 0.0 | 1.82 Comm | 0.062087 | 0.062087 | 0.062087 | 0.0 | 3.84 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.05 Other | | 0.2186 | | | 13.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 542409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542409 -16.718674 -16.718674 -9.1592189 56.639146 -54.38386 -29.732942 -16.718674 0 542500 -16.718697 -16.718697 0.11920696 0.017539545 0.098904364 0.24117696 -16.718697 0 542600 -16.718697 -16.718697 -0.0018678009 -0.0045985396 0.0057628582 -0.0067677213 -16.718697 0 542700 -16.718697 -16.718697 -6.4982246e-06 -6.752219e-05 -7.7950898e-05 0.00012597841 -16.718697 0 542800 -16.718697 -16.718697 7.3969633e-07 8.8032877e-07 -3.7735613e-06 5.1123216e-06 -16.718697 0 542868 -16.718697 -16.718697 5.6144661e-09 -5.646635e-08 1.5872635e-07 -8.5416604e-08 -16.718697 0 Loop time of 0.930872 on 1 procs for 459 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 = -16.7186743809 -16.7186973268 -16.7186973268 Force two-norm initial, final = 0.0498935 1.28482e-10 Force max component initial, final = 0.0333202 9.33902e-11 Final line search alpha, max atom move = 1 9.33902e-11 Iterations, force evaluations = 459 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81961 | 0.81961 | 0.81961 | 0.0 | 88.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027379 | 0.027379 | 0.027379 | 0.0 | 2.94 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.06 Other | | 0.08325 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 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 : 542868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542868 -16.715603 -16.715603 26.392476 56.400912 -47.235218 70.011733 -16.715603 0 542900 -16.71568 -16.71568 -0.45208414 -0.17865147 -0.88174176 -0.2958592 -16.71568 0 543000 -16.715684 -16.715684 0.32011607 0.61564223 -0.098868609 0.4435746 -16.715684 0 543100 -16.715684 -16.715684 0.10939596 0.1743285 0.057199102 0.096660273 -16.715684 0 543200 -16.715684 -16.715684 0.0093467281 0.012427614 0.016860179 -0.0012476096 -16.715684 0 543296 -16.715684 -16.715684 -2.2894849e-08 -2.1380059e-06 3.2471757e-06 -1.1778544e-06 -16.715684 0 Loop time of 0.733088 on 1 procs for 428 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7156026514 -16.7156840589 -16.7156840589 Force two-norm initial, final = 0.06172 1.95731e-08 Force max component initial, final = 0.0411854 3.36768e-09 Final line search alpha, max atom move = 0.5 1.68384e-09 Iterations, force evaluations = 428 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61592 | 0.61592 | 0.61592 | 0.0 | 84.02 Neigh | 0.0031238 | 0.0031238 | 0.0031238 | 0.0 | 0.43 Comm | 0.027659 | 0.027659 | 0.027659 | 0.0 | 3.77 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.07 Other | | 0.08578 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543296 -16.707816 -16.707816 65.94353 50.446591 -35.636302 183.0203 -16.707816 0 543300 -16.708024 -16.708024 -182.69778 -256.75962 -282.43144 -8.9022789 -16.708024 0 543400 -16.708315 -16.708315 1.3134893 -1.7281945 1.4739371 4.1947253 -16.708315 0 543500 -16.708316 -16.708316 0.79211135 0.73615805 1.487173 0.15300301 -16.708316 0 543600 -16.708316 -16.708316 0.0059783596 -0.084330326 0.055299563 0.046965842 -16.708316 0 543700 -16.708316 -16.708316 -0.00032137908 0.0037893764 -0.0014146986 -0.0033388151 -16.708316 0 543800 -16.708316 -16.708316 0.0019570266 0.0014622152 0.0033314002 0.0010774645 -16.708316 0 543900 -16.708316 -16.708316 0.0017638537 0.0015786804 0.0025881055 0.0011247753 -16.708316 0 544000 -16.708316 -16.708316 -5.5490346e-05 -0.0021934278 -0.00038924405 0.0024162008 -16.708316 0 544100 -16.708316 -16.708316 -1.2839513e-05 -1.3242944e-06 -2.5965813e-05 -1.1228433e-05 -16.708316 0 544180 -16.708316 -16.708316 7.3398271e-09 2.6026369e-08 -2.9571383e-08 2.5564496e-08 -16.708316 0 Loop time of 1.60062 on 1 procs for 884 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7078163233 -16.7083158351 -16.7083158351 Force two-norm initial, final = 0.120603 9.55355e-11 Force max component initial, final = 0.107677 2.31662e-11 Final line search alpha, max atom move = 0.5 1.15831e-11 Iterations, force evaluations = 884 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3352 | 1.3352 | 1.3352 | 0.0 | 83.41 Neigh | 0.010431 | 0.010431 | 0.010431 | 0.0 | 0.65 Comm | 0.070195 | 0.070195 | 0.070195 | 0.0 | 4.39 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0010507 | 0.0010507 | 0.0010507 | 0.0 | 0.07 Other | | 0.1836 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 544180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544180 -16.696584 -16.696584 99.234635 40.052922 -22.586489 280.23747 -16.696584 0 544200 -16.697557 -16.697557 22.17301 17.636076 4.3548847 44.52807 -16.697557 0 544300 -16.69768 -16.69768 -0.037034715 1.5148235 -0.59676225 -1.0291654 -16.69768 0 544400 -16.69768 -16.69768 -0.28037488 -0.11968021 -0.20306774 -0.51837668 -16.69768 0 544500 -16.69768 -16.69768 0.01327235 0.0092973418 0.00076637625 0.029753331 -16.69768 0 544600 -16.69768 -16.69768 0.020124698 0.02366547 0.024247777 0.012460845 -16.69768 0 544700 -16.69768 -16.69768 -0.0038672982 -0.0079986493 -0.0084815795 0.0048783342 -16.69768 0 544785 -16.69768 -16.69768 0.0012455113 0.0025554349 0.0026890092 -0.0015079102 -16.69768 0 Loop time of 1.02392 on 1 procs for 605 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6965841748 -16.697680237 -16.697680237 Force two-norm initial, final = 0.17794 2.5472e-06 Force max component initial, final = 0.164921 1.58326e-06 Final line search alpha, max atom move = 1 1.58326e-06 Iterations, force evaluations = 605 1209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8422 | 0.8422 | 0.8422 | 0.0 | 82.25 Neigh | 0.02584 | 0.02584 | 0.02584 | 0.0 | 2.52 Comm | 0.03936 | 0.03936 | 0.03936 | 0.0 | 3.84 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.07 Other | | 0.1157 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 Neighbor list builds = 23 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544785 -16.683813 -16.683813 116.9779 23.914937 -12.220433 339.23919 -16.683813 0 544800 -16.685128 -16.685128 -37.824229 -41.782366 -31.508917 -40.181404 -16.685128 0 544900 -16.685348 -16.685348 -4.4491323 5.2898498 -10.136549 -8.5006974 -16.685348 0 545000 -16.68535 -16.68535 -0.67321977 -0.36880764 -0.47753403 -1.1733176 -16.68535 0 545100 -16.68535 -16.68535 -0.055851159 0.051266271 0.043554474 -0.26237422 -16.68535 0 545200 -16.68535 -16.68535 -0.042304068 -0.046637781 -0.041158224 -0.0391162 -16.68535 0 545300 -16.68535 -16.68535 0.00031301919 0.00041476217 -2.2213319e-05 0.00054650871 -16.68535 0 545400 -16.68535 -16.68535 1.2015781e-05 6.0268974e-05 -4.5415127e-05 2.1193495e-05 -16.68535 0 545498 -16.68535 -16.68535 -1.4939411e-08 -6.7363106e-09 -2.5388814e-08 -1.2693109e-08 -16.68535 0 Loop time of 1.63363 on 1 procs for 713 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6838128658 -16.6853501946 -16.6853501946 Force two-norm initial, final = 0.213314 3.284e-10 Force max component initial, final = 0.199732 6.67152e-11 Final line search alpha, max atom move = 0.5 3.33576e-11 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3616 | 1.3616 | 1.3616 | 0.0 | 83.35 Neigh | 0.01793 | 0.01793 | 0.01793 | 0.0 | 1.10 Comm | 0.0616 | 0.0616 | 0.0616 | 0.0 | 3.77 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.05 Other | | 0.1914 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 Neighbor list builds = 13 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 : 545498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545498 -16.671001 -16.671001 121.54669 8.4314721 -4.9932695 361.20188 -16.671001 0 545500 -16.671139 -16.671139 22.37705 70.633641 77.329915 -80.832406 -16.671139 0 545600 -16.672671 -16.672671 -3.9433817 -7.3572783 -0.98879815 -3.4840686 -16.672671 0 545700 -16.672684 -16.672684 -2.0772118 3.2854289 -3.5722695 -5.9447947 -16.672684 0 545800 -16.672688 -16.672688 -0.37528639 -1.4022059 -0.10054695 0.37689368 -16.672688 0 545900 -16.672689 -16.672689 0.0056160564 0.032774869 0.0010765865 -0.017003286 -16.672689 0 546000 -16.672689 -16.672689 -0.00020654545 -0.00019195011 -0.0002196212 -0.00020806505 -16.672689 0 546100 -16.672689 -16.672689 1.4340328e-05 2.2559788e-05 9.4554291e-07 1.9515652e-05 -16.672689 0 546112 -16.672689 -16.672689 1.4086596e-05 1.8679724e-05 1.8421984e-05 5.1580789e-06 -16.672689 0 Loop time of 1.09297 on 1 procs for 614 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 = -16.6710006674 -16.6726890899 -16.6726890899 Force two-norm initial, final = 0.226289 1.58161e-08 Force max component initial, final = 0.212776 1.10115e-08 Final line search alpha, max atom move = 1 1.10115e-08 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87424 | 0.87424 | 0.87424 | 0.0 | 79.99 Neigh | 0.068726 | 0.068726 | 0.068726 | 0.0 | 6.29 Comm | 0.044545 | 0.044545 | 0.044545 | 0.0 | 4.08 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.06 Other | | 0.1046 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 27 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 : 546112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546112 -16.659051 -16.659051 116.27609 -2.8864294 -1.4209549 353.13566 -16.659051 0 546200 -16.66062 -16.66062 -0.64002831 -0.4388048 -0.70019817 -0.78108194 -16.66062 0 546300 -16.66064 -16.66064 2.1040673 1.5740189 3.2396284 1.4985547 -16.66064 0 546400 -16.66064 -16.66064 0.0055904658 0.0056674839 0.0051241399 0.0059797736 -16.66064 0 546500 -16.66064 -16.66064 -0.0015088251 -0.00060174631 -0.0024561535 -0.0014685755 -16.66064 0 546600 -16.66064 -16.66064 0.0002005617 0.00010379193 0.00033686182 0.00016103134 -16.66064 0 546700 -16.66064 -16.66064 -0.00024546516 -0.00022833085 -0.00030470947 -0.00020335516 -16.66064 0 546800 -16.66064 -16.66064 4.3466079e-05 4.5154015e-05 4.0973073e-05 4.427115e-05 -16.66064 0 546900 -16.66064 -16.66064 1.5777111e-06 5.8287558e-06 -1.7785987e-06 6.8297616e-07 -16.66064 0 547000 -16.66064 -16.66064 7.2721321e-07 -1.0199221e-06 6.3128586e-07 2.5702758e-06 -16.66064 0 547100 -16.66064 -16.66064 -7.9174742e-07 -7.6228157e-07 -8.3490634e-07 -7.7805434e-07 -16.66064 0 547200 -16.66064 -16.66064 1.07008e-08 7.4906975e-10 -1.1580248e-08 4.2933578e-08 -16.66064 0 547271 -16.66064 -16.66064 -9.8339723e-11 -1.8667204e-09 1.5183684e-09 5.3332855e-11 -16.66064 0 Loop time of 2.16236 on 1 procs for 1159 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 = -16.6590513814 -16.6606400338 -16.6606400338 Force two-norm initial, final = 0.220952 1.50199e-12 Force max component initial, final = 0.208145 1.10104e-12 Final line search alpha, max atom move = 1 1.10104e-12 Iterations, force evaluations = 1159 2315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8257 | 1.8257 | 1.8257 | 0.0 | 84.43 Neigh | 0.042023 | 0.042023 | 0.042023 | 0.0 | 1.94 Comm | 0.075923 | 0.075923 | 0.075923 | 0.0 | 3.51 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.01 Modify | 0.0011911 | 0.0011911 | 0.0011911 | 0.0 | 0.06 Other | | 0.2172 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 31 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 : 547271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547271 -16.648345 -16.648345 106.98349 -9.1254131 1.4335747 328.64231 -16.648345 0 547300 -16.649596 -16.649596 -1.3905755 1.759267 0.68431037 -6.615304 -16.649596 0 547400 -16.649704 -16.649704 -2.5792031 -1.3512971 -2.9105564 -3.4757556 -16.649704 0 547500 -16.649704 -16.649704 0.21453961 0.7867988 0.098200151 -0.24138012 -16.649704 0 547600 -16.649704 -16.649704 0.045165711 0.03200611 0.13439006 -0.030899035 -16.649704 0 547700 -16.649704 -16.649704 -0.017064038 -0.027117082 -0.0048420589 -0.019232974 -16.649704 0 547786 -16.649704 -16.649704 1.3241562e-06 3.6208558e-06 -3.8036954e-06 4.1553081e-06 -16.649704 0 Loop time of 1.06797 on 1 procs for 515 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6483450945 -16.6497043088 -16.6497043088 Force two-norm initial, final = 0.205396 9.05332e-09 Force max component initial, final = 0.19382 2.45055e-09 Final line search alpha, max atom move = 0.5 1.22527e-09 Iterations, force evaluations = 515 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85927 | 0.85927 | 0.85927 | 0.0 | 80.46 Neigh | 0.052288 | 0.052288 | 0.052288 | 0.0 | 4.90 Comm | 0.031029 | 0.031029 | 0.031029 | 0.0 | 2.91 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.01559 | 0.01559 | 0.01559 | 0.0 | 1.46 Other | | 0.1097 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 19 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547786 -16.647558 -16.647558 19.502822 4.7574108 -5.6892424 59.440298 -16.647558 0 547800 -16.6476 -16.6476 -3.8423747 -6.105447 -2.630233 -2.7914442 -16.6476 0 547900 -16.647607 -16.647607 -0.45590993 -0.73513556 -0.20289363 -0.42970059 -16.647607 0 548000 -16.647607 -16.647607 0.004390685 0.003380794 0.005695984 0.004095277 -16.647607 0 548100 -16.647607 -16.647607 3.4888361e-05 -0.00012864763 0.00026958927 -3.6276553e-05 -16.647607 0 548125 -16.647607 -16.647607 -8.8582283e-06 9.0407389e-05 -0.00015504668 3.8064603e-05 -16.647607 0 Loop time of 0.76294 on 1 procs for 339 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 = -16.6475575775 -16.647606945 -16.647606945 Force two-norm initial, final = 0.0373436 1.46867e-07 Force max component initial, final = 0.0350747 9.15014e-08 Final line search alpha, max atom move = 1 9.15014e-08 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67231 | 0.67231 | 0.67231 | 0.0 | 88.12 Neigh | 0.0041778 | 0.0041778 | 0.0041778 | 0.0 | 0.55 Comm | 0.024377 | 0.024377 | 0.024377 | 0.0 | 3.20 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.05 Other | | 0.06159 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 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 : 548125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548125 -16.636937 -16.636937 95.48019 -10.875039 1.3335375 295.98207 -16.636937 0 548200 -16.638016 -16.638016 0.87590069 1.7819264 -4.9189975 5.7647732 -16.638016 0 548300 -16.63803 -16.63803 -0.0076886423 -0.16676524 -0.19227612 0.33597544 -16.63803 0 548400 -16.638031 -16.638031 -0.29862999 -0.15672855 -0.1802058 -0.55895562 -16.638031 0 548500 -16.638031 -16.638031 -0.0045199236 -0.0095154687 -0.00050542825 -0.0035388738 -16.638031 0 548600 -16.638031 -16.638031 5.8677449e-05 -0.00014653021 -1.7606951e-05 0.00034016951 -16.638031 0 548700 -16.638031 -16.638031 1.0735511e-05 1.1690362e-05 9.5626539e-06 1.0953516e-05 -16.638031 0 548741 -16.638031 -16.638031 -2.2378557e-06 -1.3221793e-06 -2.2638326e-06 -3.1275551e-06 -16.638031 0 Loop time of 1.0947 on 1 procs for 616 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6369365807 -16.6380306229 -16.6380306229 Force two-norm initial, final = 0.184743 3.37705e-09 Force max component initial, final = 0.174673 1.8457e-09 Final line search alpha, max atom move = 1 1.8457e-09 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88382 | 0.88382 | 0.88382 | 0.0 | 80.74 Neigh | 0.022288 | 0.022288 | 0.022288 | 0.0 | 2.04 Comm | 0.074023 | 0.074023 | 0.074023 | 0.0 | 6.76 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.06 Other | | 0.1138 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 21 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 : 548741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548741 -16.629089 -16.629089 80.024967 -14.697766 1.5788774 253.19379 -16.629089 0 548800 -16.629885 -16.629885 -3.0254135 -8.6834008 5.6069367 -5.9997763 -16.629885 0 548900 -16.629898 -16.629898 -0.68394398 -0.93479088 0.34191781 -1.4589589 -16.629898 0 549000 -16.629899 -16.629899 -0.050859294 -0.16240219 0.0095812121 0.00024309412 -16.629899 0 549100 -16.629899 -16.629899 -0.00064046982 0.019962581 0.022131041 -0.044015032 -16.629899 0 549200 -16.629899 -16.629899 -0.035488756 -0.01587173 -0.0069764807 -0.083618058 -16.629899 0 549300 -16.629899 -16.629899 -0.011086755 -0.012673423 -0.011824753 -0.0087620881 -16.629899 0 549400 -16.629899 -16.629899 -0.00058226337 -0.00088471271 -0.00082810587 -3.3971524e-05 -16.629899 0 549462 -16.629899 -16.629899 1.7476603e-05 2.0822697e-05 2.3204074e-05 8.4030379e-06 -16.629899 0 Loop time of 1.27051 on 1 procs for 721 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6290888654 -16.6298986505 -16.6298986505 Force two-norm initial, final = 0.158113 1.40605e-07 Force max component initial, final = 0.149499 2.52343e-08 Final line search alpha, max atom move = 0.5 1.26171e-08 Iterations, force evaluations = 721 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0295 | 1.0295 | 1.0295 | 0.0 | 81.03 Neigh | 0.023373 | 0.023373 | 0.023373 | 0.0 | 1.84 Comm | 0.080961 | 0.080961 | 0.080961 | 0.0 | 6.37 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.06 Other | | 0.1358 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549462 -16.622606 -16.622606 66.192338 -15.149309 2.6939527 211.03237 -16.622606 0 549500 -16.623141 -16.623141 -8.45948 -21.88913 -3.5454586 0.05614863 -16.623141 0 549600 -16.623174 -16.623174 -0.73493976 -1.6214059 -0.19957701 -0.38383638 -16.623174 0 549700 -16.623174 -16.623174 -0.20731716 -0.097677658 -0.14917337 -0.37510046 -16.623174 0 549800 -16.623174 -16.623174 0.026263465 0.073339404 9.138174e-06 0.0054418541 -16.623174 0 549900 -16.623174 -16.623174 -0.0027210243 -0.00061661466 -0.0028600343 -0.0046864239 -16.623174 0 550000 -16.623174 -16.623174 6.9908239e-05 8.5775859e-05 -2.5664925e-05 0.00014961378 -16.623174 0 550100 -16.623174 -16.623174 -9.048449e-07 -1.3730406e-06 -4.4449616e-07 -8.969979e-07 -16.623174 0 550173 -16.623174 -16.623174 3.812053e-10 1.0993521e-09 4.5307409e-09 -4.4864771e-09 -16.623174 0 Loop time of 1.68562 on 1 procs for 711 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6226058903 -16.6231740292 -16.6231740292 Force two-norm initial, final = 0.131808 2.17834e-11 Force max component initial, final = 0.12466 5.84775e-12 Final line search alpha, max atom move = 0.5 2.92388e-12 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3682 | 1.3682 | 1.3682 | 0.0 | 81.17 Neigh | 0.030187 | 0.030187 | 0.030187 | 0.0 | 1.79 Comm | 0.05001 | 0.05001 | 0.05001 | 0.0 | 2.97 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.04 Other | | 0.2364 | | | 14.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 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 : 550173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550173 -16.617424 -16.617424 52.911412 -13.077403 2.1645816 169.64706 -16.617424 0 550200 -16.617759 -16.617759 2.4125734 4.0804764 -29.347136 32.50438 -16.617759 0 550300 -16.617795 -16.617795 0.31855742 0.37144854 1.1099659 -0.52574214 -16.617795 0 550400 -16.617795 -16.617795 0.093368789 0.10844207 -0.021544448 0.19320874 -16.617795 0 550500 -16.617795 -16.617795 0.032034216 0.032523325 0.046501736 0.017077587 -16.617795 0 550600 -16.617795 -16.617795 0.00011687018 0.00069407502 1.7271758e-06 -0.00034519164 -16.617795 0 550700 -16.617795 -16.617795 4.7996547e-06 6.630996e-06 5.2057714e-06 2.5621968e-06 -16.617795 0 550800 -16.617795 -16.617795 6.1509137e-08 5.8560879e-08 3.6384409e-08 8.9582123e-08 -16.617795 0 550900 -16.617795 -16.617795 7.1640316e-09 1.4098149e-09 -1.377122e-08 3.38535e-08 -16.617795 0 550915 -16.617795 -16.617795 -2.3250988e-09 -8.610741e-09 5.4434294e-09 -3.8079846e-09 -16.617795 0 Loop time of 1.35724 on 1 procs for 742 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 = -16.6174239119 -16.6177951618 -16.6177951618 Force two-norm initial, final = 0.105926 6.77536e-12 Force max component initial, final = 0.100251 5.09018e-12 Final line search alpha, max atom move = 1 5.09018e-12 Iterations, force evaluations = 742 1483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1442 | 1.1442 | 1.1442 | 0.0 | 84.30 Neigh | 0.022225 | 0.022225 | 0.022225 | 0.0 | 1.64 Comm | 0.057582 | 0.057582 | 0.057582 | 0.0 | 4.24 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.06 Other | | 0.1323 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550915 -16.613484 -16.613484 39.352616 -12.622842 2.2018157 128.47888 -16.613484 0 551000 -16.613698 -16.613698 -5.1019292 -4.7508502 -0.86872901 -9.6862084 -16.613698 0 551100 -16.6137 -16.6137 -0.54338246 -0.24179142 -1.2485852 -0.13977072 -16.6137 0 551200 -16.613701 -16.613701 -0.39075103 -0.47959391 0.00095713422 -0.69361632 -16.613701 0 551300 -16.613701 -16.613701 -0.23168481 -0.28752791 -0.20829592 -0.19923062 -16.613701 0 551400 -16.613701 -16.613701 -0.0001145628 -0.00050080267 -0.00015644169 0.00031355594 -16.613701 0 551500 -16.613701 -16.613701 -2.1507528e-06 1.0814468e-05 -2.014897e-05 2.8822435e-06 -16.613701 0 551600 -16.613701 -16.613701 -1.5545407e-08 -1.1062113e-07 1.2734516e-07 -6.3360249e-08 -16.613701 0 551700 -16.613701 -16.613701 -7.1161858e-09 -1.023289e-08 -3.4214029e-09 -7.6942642e-09 -16.613701 0 551712 -16.613701 -16.613701 -3.5153788e-09 -4.715358e-09 -2.3248903e-09 -3.505888e-09 -16.613701 0 Loop time of 1.55593 on 1 procs for 797 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 = -16.6134835779 -16.6137006972 -16.6137006972 Force two-norm initial, final = 0.0803603 4.59391e-12 Force max component initial, final = 0.0759472 2.78811e-12 Final line search alpha, max atom move = 1 2.78811e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2821 | 1.2821 | 1.2821 | 0.0 | 82.40 Neigh | 0.0078702 | 0.0078702 | 0.0078702 | 0.0 | 0.51 Comm | 0.083666 | 0.083666 | 0.083666 | 0.0 | 5.38 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.05 Other | | 0.1812 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551712 -16.61073 -16.61073 27.127854 -8.50677 0.14877339 89.741559 -16.61073 0 551800 -16.610836 -16.610836 1.6581515 1.7789195 2.8557355 0.33979947 -16.610836 0 551900 -16.610837 -16.610837 -0.47272882 -0.82432501 -0.11797689 -0.47588458 -16.610837 0 552000 -16.610837 -16.610837 -0.41790933 -0.75690397 -0.070104695 -0.42671931 -16.610837 0 552100 -16.610837 -16.610837 -0.0053366664 -0.0075999746 -0.0069909942 -0.0014190305 -16.610837 0 552200 -16.610837 -16.610837 -0.0037241538 -0.0083139306 -0.0006751063 -0.0021834244 -16.610837 0 552300 -16.610837 -16.610837 -0.00012669014 -9.9944564e-05 -0.0001317884 -0.00014833746 -16.610837 0 552400 -16.610837 -16.610837 -1.4629631e-07 4.6282368e-07 -5.6643156e-07 -3.3528104e-07 -16.610837 0 552418 -16.610837 -16.610837 6.9302492e-09 -1.310722e-09 1.4376834e-08 7.724635e-09 -16.610837 0 Loop time of 1.57237 on 1 procs for 706 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 = -16.6107295251 -16.6108368237 -16.6108368237 Force two-norm initial, final = 0.0560795 2.55765e-10 Force max component initial, final = 0.0530613 6.24972e-11 Final line search alpha, max atom move = 0.5 3.12486e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3361 | 1.3361 | 1.3361 | 0.0 | 84.98 Neigh | 0.0049739 | 0.0049739 | 0.0049739 | 0.0 | 0.32 Comm | 0.06763 | 0.06763 | 0.06763 | 0.0 | 4.30 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.05 Other | | 0.1626 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 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 : 552418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552418 -16.609117 -16.609117 15.942443 -4.7395039 0.69978215 51.867051 -16.609117 0 552500 -16.609154 -16.609154 0.056200464 0.094148322 0.098210915 -0.023757846 -16.609154 0 552600 -16.609154 -16.609154 0.0084484508 0.031671698 0.0065054278 -0.012831773 -16.609154 0 552684 -16.609154 -16.609154 -0.0034022583 0.00043113995 -0.0054969926 -0.0051409224 -16.609154 0 Loop time of 0.467635 on 1 procs for 266 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6091171722 -16.6091541846 -16.6091541846 Force two-norm initial, final = 0.0324224 4.74778e-06 Force max component initial, final = 0.0306725 3.25105e-06 Final line search alpha, max atom move = 1 3.25105e-06 Iterations, force evaluations = 266 531 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40806 | 0.40806 | 0.40806 | 0.0 | 87.26 Neigh | 0.0038731 | 0.0038731 | 0.0038731 | 0.0 | 0.83 Comm | 0.013908 | 0.013908 | 0.013908 | 0.0 | 2.97 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.01 Modify | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.05 Other | | 0.0415 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 552684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552684 -16.608632 -16.608632 5.6326454 0.17893698 0.91807746 15.800922 -16.608632 0 552700 -16.608635 -16.608635 0.64397701 1.2422078 2.8554927 -2.1657694 -16.608635 0 552800 -16.608636 -16.608636 -0.018205605 0.0042123745 -0.021835014 -0.036994175 -16.608636 0 552900 -16.608636 -16.608636 -0.00019448675 -0.00016624686 -0.00033905741 -7.8155983e-05 -16.608636 0 553000 -16.608636 -16.608636 -5.4264415e-07 8.2611259e-07 2.4132758e-06 -4.8673209e-06 -16.608636 0 553039 -16.608636 -16.608636 8.0207092e-10 7.1300523e-08 -9.5676839e-09 -5.9326626e-08 -16.608636 0 Loop time of 0.757099 on 1 procs for 355 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6086320171 -16.6086356098 -16.6086356098 Force two-norm initial, final = 0.00987142 1.19726e-09 Force max component initial, final = 0.00934514 2.49557e-10 Final line search alpha, max atom move = 0.5 1.24778e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63914 | 0.63914 | 0.63914 | 0.0 | 84.42 Neigh | 0.0027549 | 0.0027549 | 0.0027549 | 0.0 | 0.36 Comm | 0.020273 | 0.020273 | 0.020273 | 0.0 | 2.68 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.05 Other | | 0.09444 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 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 : 553039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553039 -16.609269 -16.609269 -5.7098748 1.8331563 -0.66551002 -18.297271 -16.609269 0 553100 -16.609274 -16.609274 -0.099377369 -0.069599802 -0.094516327 -0.13401598 -16.609274 0 553200 -16.609274 -16.609274 0.00037491754 -0.0024453255 -0.00032893059 0.0038990087 -16.609274 0 553300 -16.609274 -16.609274 2.3100339e-06 6.984421e-06 1.517675e-06 -1.5719943e-06 -16.609274 0 553400 -16.609274 -16.609274 3.6369918e-08 2.3649231e-08 4.0189642e-08 4.527088e-08 -16.609274 0 553500 -16.609274 -16.609274 8.0193215e-10 -7.3551378e-11 -1.9522554e-09 4.4316032e-09 -16.609274 0 553516 -16.609274 -16.609274 1.08831e-10 1.3703908e-10 -1.9627586e-09 2.1522125e-09 -16.609274 0 Loop time of 1.22231 on 1 procs for 477 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6092693111 -16.6092743189 -16.6092743189 Force two-norm initial, final = 0.0114914 1.80018e-12 Force max component initial, final = 0.0108219 1.27292e-12 Final line search alpha, max atom move = 1 1.27292e-12 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0773 | 1.0773 | 1.0773 | 0.0 | 88.14 Neigh | 0.0023201 | 0.0023201 | 0.0023201 | 0.0 | 0.19 Comm | 0.036448 | 0.036448 | 0.036448 | 0.0 | 2.98 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.04 Other | | 0.1055 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553516 -16.611026 -16.611026 -16.55502 4.7917129 -0.79205349 -53.664719 -16.611026 0 553600 -16.611067 -16.611067 -0.54635278 -0.52531853 1.1964017 -2.3101415 -16.611067 0 553700 -16.611067 -16.611067 0.12392482 0.30763505 0.27978167 -0.21564225 -16.611067 0 553800 -16.611067 -16.611067 0.10806891 -0.025264908 0.25940133 0.090070294 -16.611067 0 553900 -16.611067 -16.611067 0.0054615307 0.016206309 -0.047577569 0.047755852 -16.611067 0 554000 -16.611067 -16.611067 0.0021478671 -0.02080679 0.0041424074 0.023107983 -16.611067 0 554100 -16.611067 -16.611067 0.0031256297 0.0069390025 0.0031670752 -0.0007291884 -16.611067 0 554200 -16.611067 -16.611067 0.00027183603 0.00021024233 8.8852549e-05 0.00051641321 -16.611067 0 554300 -16.611067 -16.611067 -5.8042913e-05 -0.00010107924 -1.1034533e-05 -6.2014969e-05 -16.611067 0 554400 -16.611067 -16.611067 -3.1282556e-06 -1.4209741e-05 3.3513815e-08 4.7914605e-06 -16.611067 0 554500 -16.611067 -16.611067 -3.4128599e-07 -4.4799644e-07 -2.5666273e-08 -5.5019526e-07 -16.611067 0 554600 -16.611067 -16.611067 7.0871628e-09 2.4389069e-08 -2.8351043e-09 -2.92476e-10 -16.611067 0 554628 -16.611067 -16.611067 1.1277825e-10 1.9281492e-09 -5.003545e-10 -1.0894599e-09 -16.611067 0 Loop time of 2.1754 on 1 procs for 1112 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 = -16.6110261654 -16.6110671933 -16.6110671933 Force two-norm initial, final = 0.0335017 1.82479e-12 Force max component initial, final = 0.0317388 1.14023e-12 Final line search alpha, max atom move = 1 1.14023e-12 Iterations, force evaluations = 1112 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.876 | 1.876 | 1.876 | 0.0 | 86.24 Neigh | 0.0058751 | 0.0058751 | 0.0058751 | 0.0 | 0.27 Comm | 0.074666 | 0.074666 | 0.074666 | 0.0 | 3.43 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.01 Modify | 0.0011573 | 0.0011573 | 0.0011573 | 0.0 | 0.05 Other | | 0.2174 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 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 : 554628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554628 -16.613932 -16.613932 -27.056081 6.9161236 -0.66694961 -87.417418 -16.613932 0 554700 -16.614038 -16.614038 -3.2547309 -7.1079147 -6.4542836 3.7980055 -16.614038 0 554800 -16.614042 -16.614042 -0.56661459 -1.0108615 -0.026940547 -0.66204167 -16.614042 0 554900 -16.614043 -16.614043 -0.6881226 -0.49724357 -0.88112336 -0.68600086 -16.614043 0 555000 -16.614043 -16.614043 0.010455684 0.0045122606 -0.0031041901 0.02995898 -16.614043 0 555100 -16.614043 -16.614043 -0.0025440861 -0.0024694255 -0.0024663897 -0.0026964432 -16.614043 0 555200 -16.614043 -16.614043 0.00019369387 -3.2445266e-05 -0.00082866009 0.001442187 -16.614043 0 555300 -16.614043 -16.614043 0.00018406677 0.00040870282 0.00027418931 -0.00013069182 -16.614043 0 555334 -16.614043 -16.614043 -2.6099179e-07 -4.7311569e-05 6.7617107e-05 -2.1088513e-05 -16.614043 0 Loop time of 1.951 on 1 procs for 706 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6139319135 -16.6140429966 -16.6140429966 Force two-norm initial, final = 0.0545369 1.12503e-07 Force max component initial, final = 0.0516955 3.99797e-08 Final line search alpha, max atom move = 0.5 1.99899e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.653 | 1.653 | 1.653 | 0.0 | 84.73 Neigh | 0.026735 | 0.026735 | 0.026735 | 0.0 | 1.37 Comm | 0.068257 | 0.068257 | 0.068257 | 0.0 | 3.50 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.04 Other | | 0.202 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555334 -16.618032 -16.618032 -37.531488 9.9128126 -1.8626504 -120.64463 -16.618032 0 555400 -16.618243 -16.618243 1.7127173 14.485025 -7.5590999 -1.7877737 -16.618243 0 555500 -16.618248 -16.618248 -0.61068524 -0.05770844 -1.2055885 -0.56875878 -16.618248 0 555600 -16.618248 -16.618248 0.014398527 0.16925915 -0.011699628 -0.11436394 -16.618248 0 555700 -16.618248 -16.618248 3.4778565e-05 -0.00041009898 -0.00020624804 0.00072068271 -16.618248 0 555800 -16.618248 -16.618248 -4.5181914e-05 8.2673283e-05 -0.00022158973 3.3707069e-06 -16.618248 0 555900 -16.618248 -16.618248 1.1592066e-06 2.5957797e-06 -1.9588502e-06 2.8406901e-06 -16.618248 0 556000 -16.618248 -16.618248 5.2245806e-07 1.0401209e-06 -4.4987477e-07 9.7712808e-07 -16.618248 0 556099 -16.618248 -16.618248 -1.359854e-09 7.7583903e-11 -2.8407955e-09 -1.3163504e-09 -16.618248 0 Loop time of 1.55912 on 1 procs for 765 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6180324882 -16.6182484762 -16.6182484762 Force two-norm initial, final = 0.0753074 3.88247e-12 Force max component initial, final = 0.071332 1.67926e-12 Final line search alpha, max atom move = 0.5 8.39632e-13 Iterations, force evaluations = 765 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2626 | 1.2626 | 1.2626 | 0.0 | 80.98 Neigh | 0.018883 | 0.018883 | 0.018883 | 0.0 | 1.21 Comm | 0.043767 | 0.043767 | 0.043767 | 0.0 | 2.81 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.05 Other | | 0.2329 | | | 14.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 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 : 556099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556099 -16.623387 -16.623387 -47.349984 11.97957 -1.6729055 -152.35662 -16.623387 0 556100 -16.623405 -16.623405 25.374038 35.93789 31.034795 9.1494291 -16.623405 0 556200 -16.623741 -16.623741 -4.0422901 -4.5404731 -2.7244105 -4.8619866 -16.623741 0 556300 -16.623742 -16.623742 -0.24456429 -0.26802726 -0.12876688 -0.33689873 -16.623742 0 556400 -16.623742 -16.623742 -0.17992281 -0.12166097 -0.12208093 -0.29602653 -16.623742 0 556500 -16.623742 -16.623742 0.1182139 -0.12383481 0.19758287 0.28089364 -16.623742 0 556600 -16.623742 -16.623742 0.054624759 0.050558282 0.084379848 0.028936147 -16.623742 0 556700 -16.623742 -16.623742 0.038583503 0.062747016 0.0049141666 0.048089325 -16.623742 0 556800 -16.623742 -16.623742 0.011552338 -0.0045885936 0.022167931 0.017077677 -16.623742 0 556833 -16.623742 -16.623742 0.0012597357 0.00051418956 0.00012914548 0.0031358722 -16.623742 0 Loop time of 1.50029 on 1 procs for 734 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6233871422 -16.6237419259 -16.6237419259 Force two-norm initial, final = 0.095159 2.79127e-06 Force max component initial, final = 0.0900594 1.85364e-06 Final line search alpha, max atom move = 1 1.85364e-06 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2416 | 1.2416 | 1.2416 | 0.0 | 82.76 Neigh | 0.04202 | 0.04202 | 0.04202 | 0.0 | 2.80 Comm | 0.051672 | 0.051672 | 0.051672 | 0.0 | 3.44 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.013965 | 0.013965 | 0.013965 | 0.0 | 0.93 Other | | 0.1508 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62867 ave 62867 max 62867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62867 Ave neighs/atom = 541.957 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 : 556833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556833 -16.630055 -16.630055 -58.772943 11.643441 -2.5265889 -185.43568 -16.630055 0 556900 -16.630582 -16.630582 1.313714 -6.1936014 -9.8658236 20.000567 -16.630582 0 557000 -16.630588 -16.630588 -1.8942883 -1.9960017 -2.3681578 -1.3187053 -16.630588 0 557100 -16.630588 -16.630588 0.10530345 0.030659982 0.13825133 0.14699902 -16.630588 0 557200 -16.630588 -16.630588 -0.00020472921 0.0023041654 -0.0014458908 -0.0014724622 -16.630588 0 557300 -16.630588 -16.630588 0.0065836032 0.014911157 0.012385839 -0.0075461861 -16.630588 0 557400 -16.630588 -16.630588 0.0030690959 0.0022104631 0.0033179735 0.0036788511 -16.630588 0 557500 -16.630588 -16.630588 0.0016956723 0.00070237913 -0.0031437721 0.0075284099 -16.630588 0 557564 -16.630588 -16.630588 -2.0586214e-05 -2.3110766e-05 -2.0328515e-05 -1.8319361e-05 -16.630588 0 Loop time of 1.45376 on 1 procs for 731 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 = -16.6300550535 -16.6305878737 -16.6305878737 Force two-norm initial, final = 0.115691 8.13855e-08 Force max component initial, final = 0.109578 1.54719e-08 Final line search alpha, max atom move = 0.5 7.73594e-09 Iterations, force evaluations = 731 1461 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2119 | 1.2119 | 1.2119 | 0.0 | 83.36 Neigh | 0.026212 | 0.026212 | 0.026212 | 0.0 | 1.80 Comm | 0.040592 | 0.040592 | 0.040592 | 0.0 | 2.79 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.05 Other | | 0.1741 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62907 ave 62907 max 62907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62907 Ave neighs/atom = 542.302 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 : 557564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557564 -16.638098 -16.638098 -68.99142 11.493436 -2.1397748 -216.32792 -16.638098 0 557600 -16.638785 -16.638785 5.6770634 13.177505 -7.7887554 11.642441 -16.638785 0 557700 -16.63884 -16.63884 -0.50721167 0.54042139 -2.1964416 0.13438522 -16.63884 0 557800 -16.638841 -16.638841 0.071563607 0.35328892 -0.49842554 0.35982745 -16.638841 0 557900 -16.638841 -16.638841 0.39104148 0.028263974 0.54927885 0.59558163 -16.638841 0 558000 -16.638841 -16.638841 -0.00038841911 0.0038240175 -0.0024542064 -0.0025350685 -16.638841 0 558100 -16.638841 -16.638841 0.00091486702 0.00051774217 0.0015578059 0.00066905302 -16.638841 0 558200 -16.638841 -16.638841 1.5556257e-06 1.0416519e-05 -6.9598641e-06 1.2102221e-06 -16.638841 0 558207 -16.638841 -16.638841 -1.1034363e-05 -2.2571205e-06 -6.4569364e-06 -2.4389032e-05 -16.638841 0 Loop time of 2.4391 on 1 procs for 643 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 = -16.6380981825 -16.6388408833 -16.6388408833 Force two-norm initial, final = 0.134969 1.52315e-08 Force max component initial, final = 0.127783 1.44065e-08 Final line search alpha, max atom move = 1 1.44065e-08 Iterations, force evaluations = 643 1285 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8778 | 1.8778 | 1.8778 | 0.0 | 76.99 Neigh | 0.1025 | 0.1025 | 0.1025 | 0.0 | 4.20 Comm | 0.098928 | 0.098928 | 0.098928 | 0.0 | 4.06 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.03 Other | | 0.3588 | | | 14.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62891 ave 62891 max 62891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62891 Ave neighs/atom = 542.164 Neighbor list builds = 25 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558207 -16.647554 -16.647554 -79.141924 9.5590851 -1.7168707 -245.26799 -16.647554 0 558300 -16.648519 -16.648519 -4.0735442 -6.7040749 3.9134902 -9.4300479 -16.648519 0 558400 -16.648531 -16.648531 0.59105225 0.64215573 0.07189626 1.0591048 -16.648531 0 558500 -16.648531 -16.648531 -0.11149046 -0.96057725 0.52394452 0.10216134 -16.648531 0 558600 -16.648531 -16.648531 0.095947939 0.1419665 0.063618546 0.08225877 -16.648531 0 558700 -16.648531 -16.648531 3.9485999e-05 -5.5332569e-05 0.00016641898 7.3715821e-06 -16.648531 0 558716 -16.648531 -16.648531 0.00061045063 -0.0052217681 -0.0014579821 0.0085111021 -16.648531 0 Loop time of 1.94178 on 1 procs for 509 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 = -16.6475536469 -16.6485313723 -16.6485313723 Force two-norm initial, final = 0.153041 6.00143e-06 Force max component initial, final = 0.144812 5.02522e-06 Final line search alpha, max atom move = 1 5.02522e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6019 | 1.6019 | 1.6019 | 0.0 | 82.49 Neigh | 0.074679 | 0.074679 | 0.074679 | 0.0 | 3.85 Comm | 0.061932 | 0.061932 | 0.061932 | 0.0 | 3.19 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.03 Other | | 0.2025 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 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 : 558716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558716 -16.65841 -16.65841 -88.307185 6.3783502 0.14869355 -271.4486 -16.65841 0 558800 -16.659622 -16.659622 -2.9631988 -2.4748768 -4.3231502 -2.0915694 -16.659622 0 558900 -16.659628 -16.659628 -0.045214189 -0.050409325 0.044277146 -0.12951039 -16.659628 0 559000 -16.659628 -16.659628 -0.023568294 -0.045926442 0.0054921369 -0.030270576 -16.659628 0 559060 -16.659628 -16.659628 -0.0002804205 -0.00032390684 -0.00011640012 -0.00040095454 -16.659628 0 Loop time of 1.32441 on 1 procs for 344 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 = -16.6584097777 -16.6596281133 -16.6596281133 Force two-norm initial, final = 0.169381 7.31696e-07 Force max component initial, final = 0.160187 2.36618e-07 Final line search alpha, max atom move = 1 2.36618e-07 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0484 | 1.0484 | 1.0484 | 0.0 | 79.16 Neigh | 0.063021 | 0.063021 | 0.063021 | 0.0 | 4.76 Comm | 0.0576 | 0.0576 | 0.0576 | 0.0 | 4.35 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.04 Other | | 0.1548 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 Neighbor list builds = 21 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 : 559060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559060 -16.670493 -16.670493 -96.787154 -0.71677745 0.61220652 -290.25689 -16.670493 0 559100 -16.671843 -16.671843 11.197565 28.190668 -6.1063327 11.508359 -16.671843 0 559200 -16.671924 -16.671924 -0.24092055 0.14516203 -0.23078641 -0.63713725 -16.671924 0 559300 -16.671924 -16.671924 -0.28403898 -0.37149028 0.12469713 -0.6053238 -16.671924 0 559400 -16.671924 -16.671924 -0.18070532 -0.22212924 -0.38957174 0.06958502 -16.671924 0 559500 -16.671924 -16.671924 -0.13890338 0.2850285 -0.40384882 -0.29788983 -16.671924 0 559600 -16.671924 -16.671924 0.02530196 -0.016663053 0.09925917 -0.0066902363 -16.671924 0 559700 -16.671924 -16.671924 0.0030568451 -0.0010183292 0.0038319452 0.0063569193 -16.671924 0 559800 -16.671924 -16.671924 -0.0013306313 -0.0067518059 0.0016377867 0.0011221251 -16.671924 0 559900 -16.671924 -16.671924 0.00032782061 -6.4019085e-05 0.00059614923 0.00045133168 -16.671924 0 560000 -16.671924 -16.671924 2.932185e-05 5.2532252e-05 4.8003057e-05 -1.256976e-05 -16.671924 0 560100 -16.671924 -16.671924 -1.9645882e-07 2.3010768e-07 -5.5354154e-08 -7.6412997e-07 -16.671924 0 560177 -16.671924 -16.671924 2.389741e-08 -5.4859308e-08 -1.0519097e-07 2.3174251e-07 -16.671924 0 Loop time of 3.36169 on 1 procs for 1117 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 = -16.6704933451 -16.671924377 -16.671924377 Force two-norm initial, final = 0.181266 2.23114e-10 Force max component initial, final = 0.17119 1.36686e-10 Final line search alpha, max atom move = 1 1.36686e-10 Iterations, force evaluations = 1117 2231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8366 | 2.8366 | 2.8366 | 0.0 | 84.38 Neigh | 0.032661 | 0.032661 | 0.032661 | 0.0 | 0.97 Comm | 0.14918 | 0.14918 | 0.14918 | 0.0 | 4.44 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.01 Modify | 0.0013144 | 0.0013144 | 0.0013144 | 0.0 | 0.04 Other | | 0.3416 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560177 -16.68342 -16.68342 -100.33025 -9.4828348 5.3744122 -296.88233 -16.68342 0 560200 -16.684823 -16.684823 -31.48505 -9.9707622 -76.792815 -7.6915723 -16.684823 0 560300 -16.684951 -16.684951 -2.9448191 -6.8498305 0.50062622 -2.4852531 -16.684951 0 560400 -16.684952 -16.684952 -1.5705668 -2.3748907 -2.5005984 0.16378885 -16.684952 0 560500 -16.684952 -16.684952 0.18663628 0.34519615 0.23470078 -0.019988092 -16.684952 0 560600 -16.684952 -16.684952 0.0047252025 0.0033837012 0.0043443813 0.006447525 -16.684952 0 560700 -16.684952 -16.684952 -1.542954e-07 -5.0996273e-06 1.3544224e-06 3.2823187e-06 -16.684952 0 560800 -16.684952 -16.684952 -4.2124655e-08 -3.7302823e-08 -3.9549963e-08 -4.9521181e-08 -16.684952 0 560900 -16.684952 -16.684952 -4.290657e-09 -3.3094622e-09 -8.166555e-09 -1.3959539e-09 -16.684952 0 560914 -16.684952 -16.684952 2.9663897e-10 -1.1549707e-10 4.8296023e-10 5.2245376e-10 -16.684952 0 Loop time of 1.5295 on 1 procs for 737 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 = -16.6834203369 -16.6849521801 -16.6849521801 Force two-norm initial, final = 0.185795 6.69672e-13 Force max component initial, final = 0.174993 3.07975e-13 Final line search alpha, max atom move = 1 3.07975e-13 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3041 | 1.3041 | 1.3041 | 0.0 | 85.26 Neigh | 0.043295 | 0.043295 | 0.043295 | 0.0 | 2.83 Comm | 0.042521 | 0.042521 | 0.042521 | 0.0 | 2.78 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.05 Other | | 0.1386 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63098 ave 63098 max 63098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63098 Ave neighs/atom = 543.948 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 : 560914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560914 -16.696398 -16.696398 -99.115966 -21.88105 11.295195 -286.76204 -16.696398 0 561000 -16.697846 -16.697846 -3.7595525 -0.30478669 -5.4727874 -5.5010835 -16.697846 0 561100 -16.697852 -16.697852 -0.21540378 -0.44248879 -0.028252779 -0.17546976 -16.697852 0 561200 -16.697852 -16.697852 -0.021806656 -0.014675661 -0.028068135 -0.022676173 -16.697852 0 561295 -16.697852 -16.697852 -0.00010384062 -9.1773736e-05 -2.0934847e-05 -0.00019881326 -16.697852 0 Loop time of 0.93074 on 1 procs for 381 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 = -16.6963979656 -16.6978521664 -16.6978521664 Force two-norm initial, final = 0.180165 8.41466e-07 Force max component initial, final = 0.168927 1.86994e-07 Final line search alpha, max atom move = 0.5 9.34971e-08 Iterations, force evaluations = 381 761 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74648 | 0.74648 | 0.74648 | 0.0 | 80.20 Neigh | 0.041145 | 0.041145 | 0.041145 | 0.0 | 4.42 Comm | 0.032953 | 0.032953 | 0.032953 | 0.0 | 3.54 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.04 Other | | 0.1097 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 561295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561295 -16.708189 -16.708189 -88.610375 -35.751218 22.061491 -252.1414 -16.708189 0 561300 -16.708925 -16.708925 -85.671029 -83.090968 -30.078243 -143.84388 -16.708925 0 561400 -16.709308 -16.709308 0.71118914 0.58894144 0.55552354 0.98910244 -16.709308 0 561500 -16.70931 -16.70931 0.56559112 0.3049561 0.69795724 0.69386001 -16.70931 0 561600 -16.70931 -16.70931 0.025269267 0.03482095 -0.035832542 0.076819393 -16.70931 0 561700 -16.70931 -16.70931 0.00043642166 -0.0099176497 0.012697426 -0.0014705111 -16.70931 0 561800 -16.70931 -16.70931 -0.0058624848 0.0045554147 -0.017107324 -0.0050355456 -16.70931 0 561821 -16.70931 -16.70931 0.0022388406 -0.00071212737 0.0049017208 0.0025269284 -16.70931 0 Loop time of 1.67253 on 1 procs for 526 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 = -16.7081886096 -16.7093097017 -16.7093097017 Force two-norm initial, final = 0.159963 3.32781e-06 Force max component initial, final = 0.148449 2.88439e-06 Final line search alpha, max atom move = 1 2.88439e-06 Iterations, force evaluations = 526 1051 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.373 | 1.373 | 1.373 | 0.0 | 82.09 Neigh | 0.034728 | 0.034728 | 0.034728 | 0.0 | 2.08 Comm | 0.099325 | 0.099325 | 0.099325 | 0.0 | 5.94 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.03 Other | | 0.1648 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63210 ave 63210 max 63210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63210 Ave neighs/atom = 544.914 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 : 561821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561821 -16.717132 -16.717132 -65.162417 -48.553906 36.358932 -183.29228 -16.717132 0 561900 -16.717715 -16.717715 -1.7068067 -2.3815553 -1.948672 -0.79019284 -16.717715 0 562000 -16.71773 -16.71773 0.43931326 0.58665746 0.64211206 0.08917026 -16.71773 0 562100 -16.71773 -16.71773 -0.026534808 -0.027775485 -0.028622623 -0.023206314 -16.71773 0 562200 -16.71773 -16.71773 0.00072468723 0.0010727654 -1.0684634e-05 0.0011119809 -16.71773 0 562268 -16.71773 -16.71773 0.00092380882 0.0016030393 0.00097739954 0.00019098768 -16.71773 0 Loop time of 1.40634 on 1 procs for 447 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 = -16.7171318118 -16.717729619 -16.717729619 Force two-norm initial, final = 0.120593 1.22646e-06 Force max component initial, final = 0.107862 9.43064e-07 Final line search alpha, max atom move = 1 9.43064e-07 Iterations, force evaluations = 447 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1481 | 1.1481 | 1.1481 | 0.0 | 81.63 Neigh | 0.073013 | 0.073013 | 0.073013 | 0.0 | 5.19 Comm | 0.0515 | 0.0515 | 0.0515 | 0.0 | 3.66 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.01 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.03 Other | | 0.1332 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 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 : 562268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562268 -16.721752 -16.721752 -36.762329 -62.694877 49.987453 -97.579563 -16.721752 0 562300 -16.721895 -16.721895 -2.42161 -13.994868 5.7671481 0.96289025 -16.721895 0 562400 -16.721907 -16.721907 0.91262029 0.64487961 1.2856703 0.80731097 -16.721907 0 562500 -16.721907 -16.721907 0.0036136216 0.020414346 -0.036731135 0.027157653 -16.721907 0 562600 -16.721907 -16.721907 -0.00033003797 -0.00051160362 -0.00057860859 0.0001000983 -16.721907 0 562623 -16.721907 -16.721907 3.2896329e-07 -2.8810818e-05 3.1389222e-05 -1.5915141e-06 -16.721907 0 Loop time of 1.14221 on 1 procs for 355 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 = -16.7217516035 -16.7219068099 -16.7219068099 Force two-norm initial, final = 0.0770822 1.04114e-07 Force max component initial, final = 0.0574039 2.38155e-08 Final line search alpha, max atom move = 0.5 1.19077e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94431 | 0.94431 | 0.94431 | 0.0 | 82.67 Neigh | 0.02886 | 0.02886 | 0.02886 | 0.0 | 2.53 Comm | 0.063473 | 0.063473 | 0.063473 | 0.0 | 5.56 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.03 Other | | 0.1051 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562623 -16.721649 -16.721649 1.5612167 -64.80176 61.88081 7.6046003 -16.721649 0 562700 -16.721658 -16.721658 0.0041057307 0.0069278947 -0.014213252 0.01960255 -16.721658 0 562800 -16.721658 -16.721658 0.00097340551 -0.0089058133 0.022136912 -0.010310882 -16.721658 0 562900 -16.721658 -16.721658 6.2432447e-06 6.2320807e-06 -8.4475089e-06 2.0945162e-05 -16.721658 0 562978 -16.721658 -16.721658 -2.7865418e-08 7.480688e-08 -4.8963042e-08 -1.0944009e-07 -16.721658 0 Loop time of 1.15256 on 1 procs for 355 steps with 116 atoms 47.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7216485404 -16.7216575419 -16.7216575419 Force two-norm initial, final = 0.0529181 4.06759e-09 Force max component initial, final = 0.0381149 9.54368e-10 Final line search alpha, max atom move = 0.5 4.77184e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0204 | 1.0204 | 1.0204 | 0.0 | 88.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048453 | 0.048453 | 0.048453 | 0.0 | 4.20 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.01 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.04 Other | | 0.08326 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63218 ave 63218 max 63218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63218 Ave neighs/atom = 544.983 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 : 562978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562978 -16.717776 -16.717776 31.931644 -62.596288 67.582929 90.808291 -16.717776 0 563000 -16.717901 -16.717901 12.392712 14.202906 15.676513 7.2987179 -16.717901 0 563100 -16.717912 -16.717912 0.19496047 -1.5641243 2.7224481 -0.57344238 -16.717912 0 563200 -16.717913 -16.717913 0.33562477 0.58955941 0.82181059 -0.4044957 -16.717913 0 563300 -16.717913 -16.717913 -0.035225951 0.062840406 -0.21046839 0.041950132 -16.717913 0 563400 -16.717913 -16.717913 0.043857424 0.048728458 0.038140835 0.04470298 -16.717913 0 563500 -16.717913 -16.717913 1.0382784e-05 0.00020350789 -4.2115677e-05 -0.00013024386 -16.717913 0 563506 -16.717913 -16.717913 -5.7778687e-05 -9.7384565e-05 -3.3297087e-05 -4.2654409e-05 -16.717913 0 Loop time of 1.66256 on 1 procs for 528 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7177760147 -16.7179132329 -16.7179132329 Force two-norm initial, final = 0.0787187 2.10226e-07 Force max component initial, final = 0.0534117 5.73014e-08 Final line search alpha, max atom move = 1 5.73014e-08 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3716 | 1.3716 | 1.3716 | 0.0 | 82.50 Neigh | 0.0076218 | 0.0076218 | 0.0076218 | 0.0 | 0.46 Comm | 0.096254 | 0.096254 | 0.096254 | 0.0 | 5.79 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.01 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.03 Other | | 0.1863 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563506 -16.711818 -16.711818 51.541515 -55.794407 67.266975 143.15198 -16.711818 0 563600 -16.71213 -16.71213 3.68974 6.6857509 1.4505082 2.932961 -16.71213 0 563700 -16.712131 -16.712131 0.40194025 0.067767495 0.31517157 0.82288168 -16.712131 0 563800 -16.712131 -16.712131 0.013437847 -0.00018085628 0.050448518 -0.0099541209 -16.712131 0 563900 -16.712131 -16.712131 -0.0028869728 -0.003590389 0.00030749902 -0.0053780283 -16.712131 0 564000 -16.712131 -16.712131 1.6515145e-05 7.0950168e-06 -7.4547777e-06 4.9905195e-05 -16.712131 0 564100 -16.712131 -16.712131 6.0682282e-08 1.5844136e-06 -1.0613157e-07 -1.2962352e-06 -16.712131 0 564171 -16.712131 -16.712131 -2.5635422e-08 -1.5987254e-06 2.7283353e-06 -1.2065162e-06 -16.712131 0 Loop time of 1.893 on 1 procs for 665 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 = -16.7118175625 -16.7121312532 -16.7121312532 Force two-norm initial, final = 0.103576 2.03461e-09 Force max component initial, final = 0.0842111 1.60512e-09 Final line search alpha, max atom move = 1 1.60512e-09 Iterations, force evaluations = 665 1329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5672 | 1.5672 | 1.5672 | 0.0 | 82.79 Neigh | 0.032412 | 0.032412 | 0.032412 | 0.0 | 1.71 Comm | 0.053081 | 0.053081 | 0.053081 | 0.0 | 2.80 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.01 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.04 Other | | 0.2395 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 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 : 564171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564171 -16.705276 -16.705276 58.09612 -47.75902 60.561215 161.48616 -16.705276 0 564200 -16.705639 -16.705639 3.2051682 29.294011 -14.56746 -5.1110466 -16.705639 0 564300 -16.705667 -16.705667 0.27919628 0.33814909 0.29419687 0.20524289 -16.705667 0 564400 -16.705667 -16.705667 0.45412008 0.4926578 0.67313913 0.1965633 -16.705667 0 564500 -16.705667 -16.705667 0.2910877 0.29745743 0.1067946 0.46901105 -16.705667 0 564600 -16.705667 -16.705667 -0.0029603422 -0.034392283 0.020240049 0.0052712073 -16.705667 0 564646 -16.705667 -16.705667 0.0015856911 0.0049683215 -0.013398959 0.013187711 -16.705667 0 Loop time of 1.75055 on 1 procs for 475 steps with 116 atoms 42.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7052760004 -16.7056670806 -16.7056670806 Force two-norm initial, final = 0.111109 1.17356e-05 Force max component initial, final = 0.0950185 7.88525e-06 Final line search alpha, max atom move = 1 7.88525e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5108 | 1.5108 | 1.5108 | 0.0 | 86.30 Neigh | 0.026005 | 0.026005 | 0.026005 | 0.0 | 1.49 Comm | 0.042805 | 0.042805 | 0.042805 | 0.0 | 2.45 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.03 Other | | 0.1703 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564646 -16.699116 -16.699116 55.91257 -39.036999 50.851117 155.92359 -16.699116 0 564700 -16.699468 -16.699468 -1.2976357 3.601697 1.7793122 -9.2739162 -16.699468 0 564800 -16.699476 -16.699476 0.055624738 0.2097696 0.32104921 -0.3639446 -16.699476 0 564900 -16.699476 -16.699476 0.00089216505 0.37070167 -0.34564938 -0.022375795 -16.699476 0 565000 -16.699476 -16.699476 0.00026335035 0.00028984241 0.00045641388 4.3794747e-05 -16.699476 0 565100 -16.699476 -16.699476 0.0055917664 0.0087476079 0.0021764534 0.0058512378 -16.699476 0 565200 -16.699476 -16.699476 7.8271669e-05 5.3899009e-06 0.00010499896 0.00012442615 -16.699476 0 565300 -16.699476 -16.699476 2.0617693e-06 -1.7516559e-06 5.0273742e-06 2.9095896e-06 -16.699476 0 565352 -16.699476 -16.699476 4.0717956e-10 5.7695192e-09 1.4659948e-09 -6.0139753e-09 -16.699476 0 Loop time of 2.64164 on 1 procs for 706 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6991158379 -16.699475753 -16.699475753 Force two-norm initial, final = 0.10488 3.1278e-10 Force max component initial, final = 0.09177 6.65421e-11 Final line search alpha, max atom move = 0.5 3.32711e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1152 | 2.1152 | 2.1152 | 0.0 | 80.07 Neigh | 0.025548 | 0.025548 | 0.025548 | 0.0 | 0.97 Comm | 0.12001 | 0.12001 | 0.12001 | 0.0 | 4.54 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.01 Modify | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.04 Other | | 0.3797 | | | 14.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 565352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565352 -16.693869 -16.693869 48.313082 -30.7096 40.970746 134.6781 -16.693869 0 565400 -16.694127 -16.694127 8.0187854 9.9050079 8.8236535 5.3276949 -16.694127 0 565500 -16.694135 -16.694135 0.22886541 1.4044019 -0.30911282 -0.4086928 -16.694135 0 565600 -16.694135 -16.694135 0.16246426 -0.062103846 0.12241843 0.42707819 -16.694135 0 565700 -16.694135 -16.694135 -0.17279634 -0.18180503 -0.23208617 -0.10449781 -16.694135 0 565800 -16.694135 -16.694135 2.9620192e-05 7.8589697e-05 9.8287661e-05 -8.8016783e-05 -16.694135 0 565846 -16.694135 -16.694135 -2.5360001e-05 -3.2996864e-06 -7.0090369e-05 -2.6899478e-06 -16.694135 0 Loop time of 1.4728 on 1 procs for 494 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6938685863 -16.6941353102 -16.6941353102 Force two-norm initial, final = 0.0897037 1.43339e-07 Force max component initial, final = 0.0792866 4.12707e-08 Final line search alpha, max atom move = 0.5 2.06354e-08 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1671 | 1.1671 | 1.1671 | 0.0 | 79.24 Neigh | 0.016546 | 0.016546 | 0.016546 | 0.0 | 1.12 Comm | 0.11051 | 0.11051 | 0.11051 | 0.0 | 7.50 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.04 Other | | 0.1779 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63210 ave 63210 max 63210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63210 Ave neighs/atom = 544.914 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 : 565846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565846 -16.689822 -16.689822 38.213313 -21.277104 30.888706 105.02834 -16.689822 0 565900 -16.689981 -16.689981 2.2321724 1.3075946 3.959816 1.4291066 -16.689981 0 566000 -16.689985 -16.689985 0.0060375643 -0.004035056 0.056205661 -0.034057913 -16.689985 0 566100 -16.689985 -16.689985 0.00028662645 -0.00080600421 0.00065468253 0.001011201 -16.689985 0 566200 -16.689985 -16.689985 5.9978841e-08 7.6594963e-07 -2.5277521e-07 -3.332379e-07 -16.689985 0 566201 -16.689985 -16.689985 5.9978841e-08 7.6594963e-07 -2.5277521e-07 -3.332379e-07 -16.689985 0 Loop time of 1.75267 on 1 procs for 355 steps with 116 atoms 36.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6898223806 -16.6899850177 -16.6899850177 Force two-norm initial, final = 0.0694519 4.0405e-08 Force max component initial, final = 0.0618456 8.99208e-09 Final line search alpha, max atom move = 0.5 4.49604e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4921 | 1.4921 | 1.4921 | 0.0 | 85.13 Neigh | 0.016027 | 0.016027 | 0.016027 | 0.0 | 0.91 Comm | 0.046841 | 0.046841 | 0.046841 | 0.0 | 2.67 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.03 Other | | 0.1971 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63098 ave 63098 max 63098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63098 Ave neighs/atom = 543.948 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566201 -16.687113 -16.687113 24.503165 -16.180032 19.599374 70.090154 -16.687113 0 566300 -16.687186 -16.687186 0.48720558 0.5286586 0.80758745 0.12537068 -16.687186 0 566400 -16.687186 -16.687186 0.012459402 0.032057303 0.0085000972 -0.003179195 -16.687186 0 566500 -16.687186 -16.687186 -2.0026155e-05 0.00030286923 -1.0409426e-05 -0.00035253827 -16.687186 0 566600 -16.687186 -16.687186 6.7557781e-06 6.3447878e-05 5.7036754e-05 -0.0001002173 -16.687186 0 566648 -16.687186 -16.687186 2.0393632e-07 5.07769e-08 7.5878629e-07 -1.9775424e-07 -16.687186 0 Loop time of 1.60241 on 1 procs for 447 steps with 116 atoms 43.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.687112608 -16.6871864088 -16.6871864088 Force two-norm initial, final = 0.0464277 6.96765e-10 Force max component initial, final = 0.04128 4.4694e-10 Final line search alpha, max atom move = 0.5 2.2347e-10 Iterations, force evaluations = 447 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3626 | 1.3626 | 1.3626 | 0.0 | 85.04 Neigh | 0.026637 | 0.026637 | 0.026637 | 0.0 | 1.66 Comm | 0.056781 | 0.056781 | 0.056781 | 0.0 | 3.54 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.03 Other | | 0.1558 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63058 ave 63058 max 63058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63058 Ave neighs/atom = 543.603 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566648 -16.685811 -16.685811 11.995881 -7.5352712 9.3233932 34.199522 -16.685811 0 566700 -16.685828 -16.685828 -0.74675009 -0.37649753 -0.29746946 -1.5662833 -16.685828 0 566800 -16.685828 -16.685828 -0.011624204 0.014237036 -0.051792286 0.0026826392 -16.685828 0 566900 -16.685828 -16.685828 -0.0030039642 -0.0034443182 -0.0070973599 0.0015297856 -16.685828 0 567000 -16.685828 -16.685828 -0.00105813 -0.0014172975 -0.0014666286 -0.00029046385 -16.685828 0 567010 -16.685828 -16.685828 -6.3696558e-05 -4.437989e-05 -7.1625684e-05 -7.5084098e-05 -16.685828 0 Loop time of 1.0348 on 1 procs for 362 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6858105812 -16.6858282976 -16.6858282976 Force two-norm initial, final = 0.0225704 4.5735e-07 Force max component initial, final = 0.0201445 8.57333e-08 Final line search alpha, max atom move = 0.5 4.28666e-08 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91065 | 0.91065 | 0.91065 | 0.0 | 88.00 Neigh | 0.0040493 | 0.0040493 | 0.0040493 | 0.0 | 0.39 Comm | 0.024792 | 0.024792 | 0.024792 | 0.0 | 2.40 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.04 Other | | 0.09482 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63066 ave 63066 max 63066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63066 Ave neighs/atom = 543.672 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 : 567010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567010 -16.685927 -16.685927 0.41026904 0.84959379 1.2321522 -0.85093883 -16.685927 0 567100 -16.685927 -16.685927 -1.2239123e-05 0.001295934 0.00034930069 -0.001681952 -16.685927 0 567114 -16.685927 -16.685927 -0.00046630022 0.00011199239 -0.00039176903 -0.001119124 -16.685927 0 Loop time of 0.146271 on 1 procs for 104 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 = -16.6859265057 -16.6859265434 -16.6859265434 Force two-norm initial, final = 0.0010807 7.76941e-07 Force max component initial, final = 0.000725817 6.59239e-07 Final line search alpha, max atom move = 1 6.59239e-07 Iterations, force evaluations = 104 208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1256 | 0.1256 | 0.1256 | 0.0 | 85.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0053391 | 0.0053391 | 0.0053391 | 0.0 | 3.65 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.07 Other | | 0.0152 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63090 ave 63090 max 63090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63090 Ave neighs/atom = 543.879 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 : 567114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567114 -16.687468 -16.687468 -14.32087 6.6574617 -10.836753 -38.783318 -16.687468 0 567200 -16.68749 -16.68749 -0.21764746 -0.1784994 -0.19314203 -0.28130096 -16.68749 0 567300 -16.68749 -16.68749 0.059265201 0.024156353 0.041679832 0.11195942 -16.68749 0 567400 -16.68749 -16.68749 -0.0016696442 0.00011811297 -0.0017348563 -0.0033921893 -16.68749 0 567500 -16.68749 -16.68749 -0.00035384057 -0.0016199185 0.00050552 5.2876762e-05 -16.68749 0 567501 -16.68749 -16.68749 0.0018801881 0.00094376398 0.002577948 0.0021188522 -16.68749 0 Loop time of 1.28261 on 1 procs for 387 steps with 116 atoms 45.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6874679181 -16.6874902011 -16.6874902011 Force two-norm initial, final = 0.0253343 2.0519e-06 Force max component initial, final = 0.0228459 1.51848e-06 Final line search alpha, max atom move = 1 1.51848e-06 Iterations, force evaluations = 387 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0482 | 1.0482 | 1.0482 | 0.0 | 81.73 Neigh | 0.0058548 | 0.0058548 | 0.0058548 | 0.0 | 0.46 Comm | 0.062866 | 0.062866 | 0.062866 | 0.0 | 4.90 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.03 Other | | 0.1651 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63058 ave 63058 max 63058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63058 Ave neighs/atom = 543.603 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 : 567501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567501 -16.690407 -16.690407 -24.707319 16.433272 -19.822858 -70.732372 -16.690407 0 567600 -16.690486 -16.690486 0.3675285 0.25880931 0.56804312 0.27573305 -16.690486 0 567700 -16.690486 -16.690486 0.063131373 -0.0037606008 0.076249098 0.11690562 -16.690486 0 567800 -16.690486 -16.690486 0.0011413525 0.0012394826 0.0012775289 0.00090704586 -16.690486 0 567878 -16.690486 -16.690486 1.0313875e-06 3.921523e-07 2.4183294e-06 2.8368081e-07 -16.690486 0 Loop time of 1.3047 on 1 procs for 377 steps with 116 atoms 46.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6904070394 -16.6904862215 -16.6904862215 Force two-norm initial, final = 0.0468349 1.80514e-08 Force max component initial, final = 0.0416629 3.59192e-09 Final line search alpha, max atom move = 0.5 1.79596e-09 Iterations, force evaluations = 377 753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.049 | 1.049 | 1.049 | 0.0 | 80.41 Neigh | 0.0048914 | 0.0048914 | 0.0048914 | 0.0 | 0.37 Comm | 0.072729 | 0.072729 | 0.072729 | 0.0 | 5.57 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.03 Other | | 0.1775 | | | 13.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 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 : 567878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567878 -16.694657 -16.694657 -36.222253 21.78642 -29.224145 -101.22903 -16.694657 0 567900 -16.694805 -16.694805 -0.1034854 1.8528566 -7.6932447 5.5299318 -16.694805 0 568000 -16.694821 -16.694821 2.0040327 2.8892014 2.0425785 1.0803182 -16.694821 0 568100 -16.694822 -16.694822 -0.52190523 -1.5569812 0.037860347 -0.046594866 -16.694822 0 568200 -16.694822 -16.694822 -0.013074513 0.44686124 -0.037138488 -0.44894629 -16.694822 0 568300 -16.694822 -16.694822 -0.015046154 -0.025774611 -0.024024805 0.0046609525 -16.694822 0 568310 -16.694822 -16.694822 0.00011821462 0.00048868578 -0.00018418886 5.0146945e-05 -16.694822 0 Loop time of 1.57375 on 1 procs for 432 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 = -16.6946570248 -16.6948220375 -16.6948220375 Force two-norm initial, final = 0.066956 1.15648e-06 Force max component initial, final = 0.0596185 3.04119e-07 Final line search alpha, max atom move = 0.5 1.52059e-07 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2696 | 1.2696 | 1.2696 | 0.0 | 80.67 Neigh | 0.048158 | 0.048158 | 0.048158 | 0.0 | 3.06 Comm | 0.063921 | 0.063921 | 0.063921 | 0.0 | 4.06 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.03 Other | | 0.1914 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 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 : 568310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568310 -16.70005 -16.70005 -45.843408 28.334436 -38.838294 -127.02637 -16.70005 0 568400 -16.700312 -16.700312 0.90817085 4.120215 -3.6637567 2.2680542 -16.700312 0 568500 -16.700313 -16.700313 0.11743997 0.73363142 -0.92782488 0.54651339 -16.700313 0 568600 -16.700313 -16.700313 0.015909507 -0.013136343 0.0019323159 0.058932547 -16.700313 0 568665 -16.700313 -16.700313 1.6975735e-05 3.0420679e-05 0.00015818012 -0.00013767359 -16.700313 0 Loop time of 1.22592 on 1 procs for 355 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 = -16.7000500624 -16.7003129507 -16.7003129507 Force two-norm initial, final = 0.0844482 2.04883e-06 Force max component initial, final = 0.0747977 4.86989e-07 Final line search alpha, max atom move = 0.5 2.43495e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9659 | 0.9659 | 0.9659 | 0.0 | 78.79 Neigh | 0.02208 | 0.02208 | 0.02208 | 0.0 | 1.80 Comm | 0.055911 | 0.055911 | 0.055911 | 0.0 | 4.56 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.03 Other | | 0.1815 | | | 14.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63114 ave 63114 max 63114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63114 Ave neighs/atom = 544.086 Neighbor list builds = 9 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 : 568665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568665 -16.706268 -16.706268 -51.236491 36.012668 -47.377271 -142.34487 -16.706268 0 568700 -16.706594 -16.706594 1.0617811 1.0746381 0.52488072 1.5858246 -16.706594 0 568800 -16.706611 -16.706611 -0.012455118 0.15980691 -0.085474929 -0.11169733 -16.706611 0 568900 -16.706611 -16.706611 -0.016484938 -0.044737517 0.0014326004 -0.0061498975 -16.706611 0 569000 -16.706611 -16.706611 0.018660161 0.03266893 0.018947815 0.0043637374 -16.706611 0 569039 -16.706611 -16.706611 3.5570862e-05 0.00089137778 -0.0022016886 0.0014170234 -16.706611 0 Loop time of 1.23999 on 1 procs for 374 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 = -16.7062675794 -16.706610648 -16.706610648 Force two-norm initial, final = 0.0959099 1.81309e-06 Force max component initial, final = 0.083798 1.29587e-06 Final line search alpha, max atom move = 1 1.29587e-06 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0215 | 1.0215 | 1.0215 | 0.0 | 82.38 Neigh | 0.02466 | 0.02466 | 0.02466 | 0.0 | 1.99 Comm | 0.066856 | 0.066856 | 0.066856 | 0.0 | 5.39 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.04 Other | | 0.1264 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63074 ave 63074 max 63074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63074 Ave neighs/atom = 543.741 Neighbor list builds = 11 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 : 569039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569039 -16.712733 -16.712733 -51.882446 44.354759 -55.149502 -144.8526 -16.712733 0 569100 -16.713082 -16.713082 -0.88226439 3.293582 -2.1016203 -3.8387549 -16.713082 0 569200 -16.713094 -16.713094 -0.22824837 -0.3160175 -0.28840682 -0.080320783 -16.713094 0 569300 -16.713094 -16.713094 -0.0068689384 -0.012529924 -0.0068880933 -0.0011887982 -16.713094 0 569400 -16.713094 -16.713094 0.0015401647 0.00089907679 0.0010104843 0.002710933 -16.713094 0 569500 -16.713094 -16.713094 -2.4381425e-05 -2.7322805e-05 -1.9189092e-05 -2.6632379e-05 -16.713094 0 569600 -16.713094 -16.713094 3.0659169e-07 3.5973719e-07 1.4121955e-07 4.1881832e-07 -16.713094 0 569700 -16.713094 -16.713094 -4.6456972e-08 -2.6134742e-08 -4.7844595e-08 -6.539158e-08 -16.713094 0 569702 -16.713094 -16.713094 7.734811e-08 1.8925531e-07 -1.3263449e-08 5.6052465e-08 -16.713094 0 Loop time of 2.46989 on 1 procs for 663 steps with 116 atoms 45.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7127328658 -16.7130944611 -16.7130944611 Force two-norm initial, final = 0.100005 1.1713e-10 Force max component initial, final = 0.0852517 1.11336e-10 Final line search alpha, max atom move = 1 1.11336e-10 Iterations, force evaluations = 663 1325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0666 | 2.0666 | 2.0666 | 0.0 | 83.67 Neigh | 0.04792 | 0.04792 | 0.04792 | 0.0 | 1.94 Comm | 0.11105 | 0.11105 | 0.11105 | 0.0 | 4.50 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.03 Other | | 0.2434 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 569702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569702 -16.718478 -16.718478 -45.058563 52.258245 -61.029806 -126.40413 -16.718478 0 569800 -16.718754 -16.718754 -5.160246 -6.4001508 -6.4907702 -2.5898169 -16.718754 0 569900 -16.718756 -16.718756 0.77664285 0.55888883 0.51455896 1.2564807 -16.718756 0 570000 -16.718756 -16.718756 0.56516264 1.0125725 0.90796239 -0.22504699 -16.718756 0 570100 -16.718756 -16.718756 -0.0019122652 0.0029725308 -0.0034206952 -0.0052886311 -16.718756 0 570195 -16.718756 -16.718756 0.0001073495 0.0012987303 -0.0010935834 0.00011690156 -16.718756 0 Loop time of 1.91803 on 1 procs for 493 steps with 116 atoms 44.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7184775241 -16.7187559161 -16.7187559161 Force two-norm initial, final = 0.0924054 1.02491e-06 Force max component initial, final = 0.0743741 7.63821e-07 Final line search alpha, max atom move = 1 7.63821e-07 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5526 | 1.5526 | 1.5526 | 0.0 | 80.95 Neigh | 0.028902 | 0.028902 | 0.028902 | 0.0 | 1.51 Comm | 0.048351 | 0.048351 | 0.048351 | 0.0 | 2.52 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.03 Other | | 0.2874 | | | 14.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570195 -16.722098 -16.722098 -27.486703 59.298537 -63.184567 -78.574079 -16.722098 0 570200 -16.722171 -16.722171 -37.528414 -6.9435991 -65.612636 -40.029006 -16.722171 0 570300 -16.722211 -16.722211 -0.26469336 -0.28049067 -0.40066553 -0.1129239 -16.722211 0 570400 -16.722211 -16.722211 0.08332232 0.072354444 0.077817337 0.09979518 -16.722211 0 570500 -16.722211 -16.722211 -0.0013706628 0.0016487508 0.005657791 -0.01141853 -16.722211 0 570554 -16.722211 -16.722211 -1.5849947e-06 -0.00013817091 -0.00014369616 0.00027711209 -16.722211 0 Loop time of 1.20836 on 1 procs for 359 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 = -16.7220981231 -16.7222106151 -16.7222106151 Force two-norm initial, final = 0.0709769 4.99649e-07 Force max component initial, final = 0.0462216 1.6302e-07 Final line search alpha, max atom move = 0.5 8.15101e-08 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94642 | 0.94642 | 0.94642 | 0.0 | 78.32 Neigh | 0.0020289 | 0.0020289 | 0.0020289 | 0.0 | 0.17 Comm | 0.021597 | 0.021597 | 0.021597 | 0.0 | 1.79 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.03 Other | | 0.2378 | | | 19.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 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 : 570554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570554 -16.722006 -16.722006 2.2705137 64.074823 -60.246843 2.9835606 -16.722006 0 570600 -16.722014 -16.722014 0.14002985 -0.10366051 0.2127917 0.31095838 -16.722014 0 570700 -16.722014 -16.722014 6.1223145e-05 1.3444022e-05 3.450287e-05 0.00013572254 -16.722014 0 570800 -16.722014 -16.722014 7.3739854e-07 3.6156651e-06 -8.8339717e-07 -5.2007236e-07 -16.722014 0 570900 -16.722014 -16.722014 1.4937411e-08 1.1686474e-08 2.2945396e-08 1.0180363e-08 -16.722014 0 570905 -16.722014 -16.722014 -2.5257475e-09 -2.8200452e-09 -3.2873786e-09 -1.4698188e-09 -16.722014 0 Loop time of 1.23352 on 1 procs for 351 steps with 116 atoms 45.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7220058218 -16.7220136479 -16.7220136479 Force two-norm initial, final = 0.0517644 3.9448e-12 Force max component initial, final = 0.0376874 1.93399e-12 Final line search alpha, max atom move = 1 1.93399e-12 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0171 | 1.0171 | 1.0171 | 0.0 | 82.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053402 | 0.053402 | 0.053402 | 0.0 | 4.33 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.03 Other | | 0.1625 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 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 : 570905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570905 -16.717125 -16.717125 42.041898 63.958954 -51.124252 113.29099 -16.717125 0 571000 -16.717323 -16.717323 -0.074894484 -4.3974856 5.0140914 -0.84128925 -16.717323 0 571100 -16.717325 -16.717325 0.091221274 -0.29220984 1.2544283 -0.68855464 -16.717325 0 571200 -16.717325 -16.717325 -0.24019178 -0.19487075 -0.60187292 0.076168327 -16.717325 0 571300 -16.717325 -16.717325 0.044903498 0.048945841 0.032804143 0.052960512 -16.717325 0 571400 -16.717325 -16.717325 -8.8327483e-05 -0.00016653872 0.00015363895 -0.00025208268 -16.717325 0 571500 -16.717325 -16.717325 -4.7806135e-05 -6.8781502e-05 -4.6007741e-05 -2.8629163e-05 -16.717325 0 571570 -16.717325 -16.717325 -7.8937009e-07 -4.1684953e-06 -4.8735054e-06 6.6738904e-06 -16.717325 0 Loop time of 2.59129 on 1 procs for 665 steps with 116 atoms 42.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7171250237 -16.7173251287 -16.7173251287 Force two-norm initial, final = 0.0858544 5.46226e-09 Force max component initial, final = 0.066636 3.92528e-09 Final line search alpha, max atom move = 1 3.92528e-09 Iterations, force evaluations = 665 1329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1792 | 2.1792 | 2.1792 | 0.0 | 84.10 Neigh | 0.030262 | 0.030262 | 0.030262 | 0.0 | 1.17 Comm | 0.10534 | 0.10534 | 0.10534 | 0.0 | 4.07 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.03 Other | | 0.2755 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 571570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571570 -16.707731 -16.707731 80.183744 56.083028 -38.439882 222.90809 -16.707731 0 571600 -16.708405 -16.708405 -3.5454529 -3.3590924 -2.6327035 -4.6445628 -16.708405 0 571700 -16.70846 -16.70846 -0.12325887 -0.13790684 0.1367623 -0.36863207 -16.70846 0 571800 -16.70846 -16.70846 0.066028439 0.061318293 -0.2200485 0.35681552 -16.70846 0 571900 -16.70846 -16.70846 -0.0036696372 -0.0047747135 -0.0059732023 -0.00026099589 -16.70846 0 571988 -16.70846 -16.70846 4.5869561e-06 -3.9389784e-05 4.9499796e-05 3.6508563e-06 -16.70846 0 Loop time of 1.73781 on 1 procs for 418 steps with 116 atoms 39.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7077308674 -16.7084601286 -16.7084601286 Force two-norm initial, final = 0.145688 9.29599e-08 Force max component initial, final = 0.131136 2.9134e-08 Final line search alpha, max atom move = 0.5 1.4567e-08 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4557 | 1.4557 | 1.4557 | 0.0 | 83.77 Neigh | 0.025539 | 0.025539 | 0.025539 | 0.0 | 1.47 Comm | 0.094116 | 0.094116 | 0.094116 | 0.0 | 5.42 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.03 Other | | 0.1618 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63210 ave 63210 max 63210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63210 Ave neighs/atom = 544.914 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 : 571988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571988 -16.695381 -16.695381 109.82039 42.862831 -24.89204 311.49039 -16.695381 0 572000 -16.696467 -16.696467 4.3000148 21.185823 -15.897469 7.6116903 -16.696467 0 572100 -16.696724 -16.696724 -0.92994279 -2.820029 -3.1004994 3.1307001 -16.696724 0 572200 -16.696726 -16.696726 0.76511193 1.1303069 0.3087633 0.85626561 -16.696726 0 572300 -16.696726 -16.696726 0.0078530559 0.032593635 0.019220844 -0.028255311 -16.696726 0 572343 -16.696726 -16.696726 -5.3343733e-06 -8.7050569e-06 -0.00012814013 0.00012084207 -16.696726 0 Loop time of 1.24297 on 1 procs for 355 steps with 116 atoms 45.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6953811987 -16.6967259292 -16.6967259292 Force two-norm initial, final = 0.19772 9.97448e-07 Force max component initial, final = 0.183312 3.35684e-07 Final line search alpha, max atom move = 0.5 1.67842e-07 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0145 | 1.0145 | 1.0145 | 0.0 | 81.62 Neigh | 0.0622 | 0.0622 | 0.0622 | 0.0 | 5.00 Comm | 0.037956 | 0.037956 | 0.037956 | 0.0 | 3.05 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.03 Other | | 0.1279 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 Neighbor list builds = 29 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572343 -16.681987 -16.681987 124.48466 26.200923 -14.114698 361.36775 -16.681987 0 572400 -16.683679 -16.683679 -3.9908861 -3.4837308 -3.3899738 -5.0989538 -16.683679 0 572500 -16.683711 -16.683711 0.41201548 1.0361928 0.10434227 0.095511391 -16.683711 0 572600 -16.683711 -16.683711 0.087007437 -0.1457063 0.0059081606 0.40082045 -16.683711 0 572700 -16.683711 -16.683711 0.00018281021 -0.0072723082 0.0063564947 0.0014642441 -16.683711 0 572800 -16.683711 -16.683711 6.3947673e-05 9.1671983e-05 0.00014009871 -3.9927676e-05 -16.683711 0 572900 -16.683711 -16.683711 0.00019973474 0.00021986214 -0.00011062981 0.00048997189 -16.683711 0 573000 -16.683711 -16.683711 -5.1905603e-06 -3.5426099e-06 -1.161561e-05 -4.1346135e-07 -16.683711 0 573049 -16.683711 -16.683711 1.5781778e-08 -1.0653904e-07 1.935458e-07 -3.9661428e-08 -16.683711 0 Loop time of 2.3342 on 1 procs for 706 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 = -16.6819873799 -16.6837108255 -16.6837108255 Force two-norm initial, final = 0.227254 8.65421e-10 Force max component initial, final = 0.212769 1.74072e-10 Final line search alpha, max atom move = 0.5 8.70361e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8706 | 1.8706 | 1.8706 | 0.0 | 80.14 Neigh | 0.061247 | 0.061247 | 0.061247 | 0.0 | 2.62 Comm | 0.10662 | 0.10662 | 0.10662 | 0.0 | 4.57 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.03 Other | | 0.2948 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63026 ave 63026 max 63026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63026 Ave neighs/atom = 543.328 Neighbor list builds = 19 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573049 -16.668885 -16.668885 126.11754 10.069447 -6.3788248 374.66199 -16.668885 0 573100 -16.670622 -16.670622 -8.4675134 -12.464226 -29.602551 16.664237 -16.670622 0 573200 -16.670683 -16.670683 2.4472169 2.5768271 1.3500433 3.4147803 -16.670683 0 573300 -16.670684 -16.670684 -0.24254085 -0.36547559 -0.23100062 -0.13114634 -16.670684 0 573400 -16.670684 -16.670684 0.019177064 0.00076539009 0.041624882 0.01514092 -16.670684 0 573486 -16.670684 -16.670684 -0.0071605655 -0.0020397833 -0.011205957 -0.0082359566 -16.670684 0 Loop time of 1.65652 on 1 procs for 437 steps with 116 atoms 42.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6688850924 -16.67068403 -16.67068403 Force two-norm initial, final = 0.234709 8.3597e-06 Force max component initial, final = 0.220721 6.60528e-06 Final line search alpha, max atom move = 1 6.60528e-06 Iterations, force evaluations = 437 873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3161 | 1.3161 | 1.3161 | 0.0 | 79.45 Neigh | 0.057599 | 0.057599 | 0.057599 | 0.0 | 3.48 Comm | 0.056877 | 0.056877 | 0.056877 | 0.0 | 3.43 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.03 Other | | 0.2253 | | | 13.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 Neighbor list builds = 23 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573486 -16.656823 -16.656823 119.41446 -0.84771445 -2.0152135 361.1063 -16.656823 0 573500 -16.65822 -16.65822 -32.324575 16.019717 -109.40023 -3.5932076 -16.65822 0 573600 -16.658472 -16.658472 -3.6438557 -4.2482888 -3.7109465 -2.9723318 -16.658472 0 573700 -16.658475 -16.658475 -0.14035466 -0.90263728 0.022182721 0.45939056 -16.658475 0 573800 -16.658475 -16.658475 -0.12565412 0.34994397 0.00079446682 -0.7277008 -16.658475 0 573900 -16.658475 -16.658475 0.013320389 -0.15074404 0.14638516 0.044320041 -16.658475 0 574000 -16.658475 -16.658475 0.0034336722 0.0043209463 0.0023275918 0.0036524784 -16.658475 0 574100 -16.658475 -16.658475 6.6118497e-05 0.0010163265 -0.0010032202 0.00018524914 -16.658475 0 574200 -16.658475 -16.658475 -2.5835153e-06 5.6184568e-07 -1.850029e-06 -6.4623627e-06 -16.658475 0 574300 -16.658475 -16.658475 5.0167433e-10 -2.7487421e-09 2.0673645e-09 2.1864006e-09 -16.658475 0 574356 -16.658475 -16.658475 -2.0784178e-08 -1.1992768e-08 -2.6314107e-08 -2.4045659e-08 -16.658475 0 Loop time of 2.84038 on 1 procs for 870 steps with 116 atoms 46.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6568230823 -16.6584751065 -16.6584751065 Force two-norm initial, final = 0.225856 2.23116e-11 Force max component initial, final = 0.212862 1.55197e-11 Final line search alpha, max atom move = 1 1.55197e-11 Iterations, force evaluations = 870 1739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2034 | 2.2034 | 2.2034 | 0.0 | 77.58 Neigh | 0.067335 | 0.067335 | 0.067335 | 0.0 | 2.37 Comm | 0.13586 | 0.13586 | 0.13586 | 0.0 | 4.78 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.01 Modify | 0.00093079 | 0.00093079 | 0.00093079 | 0.0 | 0.03 Other | | 0.4326 | | | 15.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 33 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 : 574356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574356 -16.64611 -16.64611 108.13399 -8.3682906 0.32120122 332.44906 -16.64611 0 574400 -16.647439 -16.647439 1.935826 1.1847264 0.94437004 3.6783815 -16.647439 0 574500 -16.647494 -16.647494 -0.75678493 0.18393403 -1.5092599 -0.94502889 -16.647494 0 574600 -16.647494 -16.647494 0.61653772 -0.11296493 1.5001021 0.46247603 -16.647494 0 574700 -16.647494 -16.647494 -0.024245221 0.010325893 -0.083632279 0.00057072174 -16.647494 0 574800 -16.647494 -16.647494 0.00028028886 0.001960903 0.00023188312 -0.0013519196 -16.647494 0 574900 -16.647494 -16.647494 0.00027361339 0.00023681513 0.00058757286 -3.547828e-06 -16.647494 0 575000 -16.647494 -16.647494 7.5709535e-07 -3.1144407e-06 6.0195913e-07 4.7837676e-06 -16.647494 0 575047 -16.647494 -16.647494 -2.8297664e-07 3.7911093e-07 -2.4695059e-07 -9.8109026e-07 -16.647494 0 Loop time of 2.43328 on 1 procs for 691 steps with 116 atoms 43.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6461102481 -16.6474940914 -16.6474940914 Force two-norm initial, final = 0.207703 2.12148e-09 Force max component initial, final = 0.196086 5.78652e-10 Final line search alpha, max atom move = 1 5.78652e-10 Iterations, force evaluations = 691 1381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9491 | 1.9491 | 1.9491 | 0.0 | 80.10 Neigh | 0.038652 | 0.038652 | 0.038652 | 0.0 | 1.59 Comm | 0.091375 | 0.091375 | 0.091375 | 0.0 | 3.76 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.03 Other | | 0.3532 | | | 14.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 Neighbor list builds = 17 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575047 -16.645791 -16.645791 15.379191 3.8335605 -4.9461228 47.250135 -16.645791 0 575100 -16.645822 -16.645822 0.50027365 0.31647031 2.9111637 -1.726813 -16.645822 0 575200 -16.645822 -16.645822 0.04651415 -0.037984794 0.17956983 -0.0020425849 -16.645822 0 575300 -16.645822 -16.645822 0.0071295462 0.0016599955 -0.00053561236 0.020264255 -16.645822 0 575400 -16.645822 -16.645822 0.00036888933 0.0016221894 -0.011402207 0.010886686 -16.645822 0 575436 -16.645822 -16.645822 -1.5346588e-05 -3.5159343e-05 -4.4038676e-05 3.3158255e-05 -16.645822 0 Loop time of 1.36736 on 1 procs for 389 steps with 116 atoms 43.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.64579054 -16.6458218675 -16.6458218675 Force two-norm initial, final = 0.029717 2.95809e-07 Force max component initial, final = 0.0278848 6.63941e-08 Final line search alpha, max atom move = 0.5 3.3197e-08 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1875 | 1.1875 | 1.1875 | 0.0 | 86.85 Neigh | 0.024406 | 0.024406 | 0.024406 | 0.0 | 1.78 Comm | 0.021684 | 0.021684 | 0.021684 | 0.0 | 1.59 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.01 Modify | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.03 Other | | 0.1332 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575436 -16.635171 -16.635171 95.79369 -10.436067 0.70768119 297.10946 -16.635171 0 575500 -16.636248 -16.636248 8.009206 6.8646221 7.1934488 9.969547 -16.636248 0 575600 -16.636268 -16.636268 1.1287457 -0.44659175 1.9487585 1.8840704 -16.636268 0 575700 -16.636269 -16.636269 0.1429631 0.44345247 0.15301928 -0.16758244 -16.636269 0 575800 -16.636269 -16.636269 -0.0022963275 -0.022405324 -0.015943004 0.031459346 -16.636269 0 575900 -16.636269 -16.636269 0.0019834567 0.0029928477 0.003209488 -0.00025196557 -16.636269 0 576000 -16.636269 -16.636269 -9.9715672e-08 -8.0225812e-06 -9.5216016e-06 1.7245036e-05 -16.636269 0 576052 -16.636269 -16.636269 3.2612699e-06 2.0253382e-06 2.1588558e-06 5.5996157e-06 -16.636269 0 Loop time of 2.04396 on 1 procs for 616 steps with 116 atoms 46.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6351710229 -16.6362688298 -16.6362688298 Force two-norm initial, final = 0.185392 4.31184e-09 Force max component initial, final = 0.175355 3.30489e-09 Final line search alpha, max atom move = 1 3.30489e-09 Iterations, force evaluations = 616 1231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5972 | 1.5972 | 1.5972 | 0.0 | 78.14 Neigh | 0.092923 | 0.092923 | 0.092923 | 0.0 | 4.55 Comm | 0.10637 | 0.10637 | 0.10637 | 0.0 | 5.20 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.03 Other | | 0.2466 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 Neighbor list builds = 21 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 : 576052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576052 -16.627368 -16.627368 80.316778 -14.111185 1.5669448 253.49457 -16.627368 0 576100 -16.628147 -16.628147 8.7718706 -4.0691018 23.742701 6.6420128 -16.628147 0 576200 -16.628177 -16.628177 0.098306663 -0.10034632 0.13740154 0.25786478 -16.628177 0 576300 -16.628177 -16.628177 0.067376772 0.036107774 0.057182893 0.10883965 -16.628177 0 576400 -16.628177 -16.628177 -0.0021255954 -0.0033243231 -0.0046472402 0.0015947772 -16.628177 0 576500 -16.628177 -16.628177 -0.0015644129 -0.00049655891 -0.00010041254 -0.0040962673 -16.628177 0 576600 -16.628177 -16.628177 0.00034569669 0.00071809421 0.00058736642 -0.00026837057 -16.628177 0 576700 -16.628177 -16.628177 0.00014497319 0.00010562255 7.7010352e-05 0.00025228666 -16.628177 0 576758 -16.628177 -16.628177 1.2394062e-07 6.7869004e-06 -7.3232157e-06 9.0813717e-07 -16.628177 0 Loop time of 2.80431 on 1 procs for 706 steps with 116 atoms 38.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6273682534 -16.6281774047 -16.6281774047 Force two-norm initial, final = 0.158243 6.11101e-08 Force max component initial, final = 0.149691 1.16936e-08 Final line search alpha, max atom move = 0.5 5.84681e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3544 | 2.3544 | 2.3544 | 0.0 | 83.96 Neigh | 0.037745 | 0.037745 | 0.037745 | 0.0 | 1.35 Comm | 0.096472 | 0.096472 | 0.096472 | 0.0 | 3.44 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.01 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.03 Other | | 0.3147 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576758 -16.620933 -16.620933 65.225486 -15.288559 0.76193045 210.20309 -16.620933 0 576800 -16.621468 -16.621468 3.0588982 15.614331 -0.072706319 -6.3649303 -16.621468 0 576900 -16.621493 -16.621493 -0.29164886 0.35051459 -1.6913908 0.46592962 -16.621493 0 577000 -16.621496 -16.621496 -0.67035272 -0.65754012 -1.2162035 -0.13731457 -16.621496 0 577100 -16.621497 -16.621497 0.068717822 0.27527265 0.17467672 -0.2437959 -16.621497 0 577200 -16.621497 -16.621497 0.012584929 -0.010500746 0.025569635 0.022685898 -16.621497 0 577300 -16.621497 -16.621497 -5.7724996e-05 -0.00092929076 0.00014207726 0.00061403851 -16.621497 0 577400 -16.621497 -16.621497 -4.4721076e-05 -9.4279557e-05 -2.5335271e-05 -1.4548398e-05 -16.621497 0 577464 -16.621497 -16.621497 1.075879e-08 -4.9275351e-07 4.6306974e-07 6.1960143e-08 -16.621497 0 Loop time of 2.38163 on 1 procs for 706 steps with 116 atoms 45.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6209325279 -16.6214967897 -16.6214967897 Force two-norm initial, final = 0.131285 5.0712e-09 Force max component initial, final = 0.124182 9.88794e-10 Final line search alpha, max atom move = 0.5 4.94397e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0172 | 2.0172 | 2.0172 | 0.0 | 84.70 Neigh | 0.029215 | 0.029215 | 0.029215 | 0.0 | 1.23 Comm | 0.098134 | 0.098134 | 0.098134 | 0.0 | 4.12 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.03 Other | | 0.2361 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 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 : 577464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577464 -16.615796 -16.615796 51.910819 -13.61939 0.93997357 168.41187 -16.615796 0 577500 -16.616146 -16.616146 7.0957391 8.8329712 10.210506 2.2437402 -16.616146 0 577600 -16.616162 -16.616162 0.72713196 0.93180675 -0.025940506 1.2755297 -16.616162 0 577700 -16.616162 -16.616162 0.10422211 0.045963529 0.090167331 0.17653547 -16.616162 0 577800 -16.616162 -16.616162 0.0065959196 0.021267058 -0.019532411 0.018053112 -16.616162 0 577879 -16.616162 -16.616162 -5.6227594e-05 0.00021832638 0.00043902929 -0.00082603845 -16.616162 0 Loop time of 1.40856 on 1 procs for 415 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 = -16.6157956462 -16.6161624836 -16.6161624836 Force two-norm initial, final = 0.105191 1.51767e-06 Force max component initial, final = 0.099531 4.88189e-07 Final line search alpha, max atom move = 1 4.88189e-07 Iterations, force evaluations = 415 829 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2374 | 1.2374 | 1.2374 | 0.0 | 87.85 Neigh | 0.0071542 | 0.0071542 | 0.0071542 | 0.0 | 0.51 Comm | 0.040278 | 0.040278 | 0.040278 | 0.0 | 2.86 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.03 Other | | 0.1231 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577879 -16.611892 -16.611892 38.609779 -12.411506 1.0825136 127.15833 -16.611892 0 577900 -16.612089 -16.612089 21.31757 6.9775458 29.060697 27.914466 -16.612089 0 578000 -16.612106 -16.612106 0.14847835 -0.25300391 0.96472832 -0.26628935 -16.612106 0 578100 -16.612106 -16.612106 0.054499704 -0.010359864 0.30315976 -0.12930078 -16.612106 0 578200 -16.612106 -16.612106 0.073085026 0.12952559 0.12437109 -0.034641603 -16.612106 0 578300 -16.612106 -16.612106 0.00099660838 0.00078635398 0.0099716183 -0.0077681471 -16.612106 0 578400 -16.612106 -16.612106 -0.0013031111 -0.0022243999 -0.001187141 -0.0004977923 -16.612106 0 578500 -16.612106 -16.612106 0.0021452144 0.0045682889 -0.0022872998 0.0041546541 -16.612106 0 578598 -16.612106 -16.612106 3.114311e-05 4.6159721e-05 5.1829865e-05 -4.5602561e-06 -16.612106 0 Loop time of 2.57536 on 1 procs for 719 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6118922188 -16.6121060144 -16.6121060144 Force two-norm initial, final = 0.0795454 9.03021e-07 Force max component initial, final = 0.0751737 1.50515e-07 Final line search alpha, max atom move = 0.5 7.52575e-08 Iterations, force evaluations = 719 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2476 | 2.2476 | 2.2476 | 0.0 | 87.27 Neigh | 0.0089424 | 0.0089424 | 0.0089424 | 0.0 | 0.35 Comm | 0.071351 | 0.071351 | 0.071351 | 0.0 | 2.77 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.03 Other | | 0.2464 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 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 : 578598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578598 -16.609164 -16.609164 26.898164 -8.5827667 0.41380291 88.863455 -16.609164 0 578600 -16.609172 -16.609172 5.8634057 17.895767 15.731119 -16.036669 -16.609172 0 578700 -16.60927 -16.60927 -0.24160135 -0.68893308 -0.78734847 0.75147749 -16.60927 0 578800 -16.60927 -16.60927 -0.036866911 0.085843226 0.056497268 -0.25294123 -16.60927 0 578900 -16.60927 -16.60927 0.0016039621 0.00014595249 -0.0010927655 0.0057586993 -16.60927 0 579000 -16.60927 -16.60927 0.0025905385 0.0023405112 -0.00084389596 0.0062750002 -16.60927 0 579100 -16.60927 -16.60927 8.8484033e-05 4.0249053e-05 0.00022011435 5.0886933e-06 -16.60927 0 579200 -16.60927 -16.60927 4.3897112e-07 7.551434e-08 3.3932726e-07 9.0207178e-07 -16.60927 0 579300 -16.60927 -16.60927 2.5977527e-08 5.1422861e-08 3.8614859e-09 2.2648234e-08 -16.60927 0 579400 -16.60927 -16.60927 3.8587525e-09 8.418807e-09 4.8803217e-09 -1.7228713e-09 -16.60927 0 579403 -16.60927 -16.60927 -2.5857425e-09 -2.3134017e-09 -7.5492925e-09 2.1054668e-09 -16.60927 0 Loop time of 3.40668 on 1 procs for 805 steps with 116 atoms 41.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6091641064 -16.6092698009 -16.6092698009 Force two-norm initial, final = 0.0555529 5.41882e-12 Force max component initial, final = 0.0525471 4.46476e-12 Final line search alpha, max atom move = 1 4.46476e-12 Iterations, force evaluations = 805 1609 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9116 | 2.9116 | 2.9116 | 0.0 | 85.47 Neigh | 0.0058393 | 0.0058393 | 0.0058393 | 0.0 | 0.17 Comm | 0.12526 | 0.12526 | 0.12526 | 0.0 | 3.68 Output | 0.020357 | 0.020357 | 0.020357 | 0.0 | 0.60 Modify | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.03 Other | | 0.3426 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 579403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579403 -16.607576 -16.607576 15.286786 -5.3755816 0.22106242 51.014876 -16.607576 0 579500 -16.607612 -16.607612 -0.017309688 -0.1236158 0.057377793 0.014308948 -16.607612 0 579600 -16.607612 -16.607612 -0.00036109383 -0.0011602285 -0.0010635604 0.0011405074 -16.607612 0 579684 -16.607612 -16.607612 -2.6118222e-05 -2.5783297e-05 -5.0980648e-05 -1.5907222e-06 -16.607612 0 Loop time of 0.951936 on 1 procs for 281 steps with 116 atoms 44.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6075758462 -16.6076120263 -16.6076120263 Force two-norm initial, final = 0.0319377 9.48988e-08 Force max component initial, final = 0.0301715 3.01539e-08 Final line search alpha, max atom move = 1 3.01539e-08 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77375 | 0.77375 | 0.77375 | 0.0 | 81.28 Neigh | 0.014333 | 0.014333 | 0.014333 | 0.0 | 1.51 Comm | 0.03176 | 0.03176 | 0.03176 | 0.0 | 3.34 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.03 Other | | 0.1317 | | | 13.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 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 : 579684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579684 -16.607108 -16.607108 5.717351 0.7503249 0.080845651 16.320882 -16.607108 0 579700 -16.607111 -16.607111 0.92924459 1.1434378 2.0242069 -0.37991085 -16.607111 0 579800 -16.607111 -16.607111 -0.12091636 0.012307381 -0.11734097 -0.2577155 -16.607111 0 579900 -16.607111 -16.607111 0.020760397 0.049153491 -0.024976575 0.038104275 -16.607111 0 579977 -16.607111 -16.607111 -8.19892e-05 8.4576094e-05 -0.00094205243 0.00061150874 -16.607111 0 Loop time of 0.911796 on 1 procs for 293 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 = -16.6071078024 -16.6071113338 -16.6071113338 Force two-norm initial, final = 0.0101335 8.29159e-07 Force max component initial, final = 0.00965355 5.57229e-07 Final line search alpha, max atom move = 1 5.57229e-07 Iterations, force evaluations = 293 585 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7988 | 0.7988 | 0.7988 | 0.0 | 87.61 Neigh | 0.0024478 | 0.0024478 | 0.0024478 | 0.0 | 0.27 Comm | 0.045495 | 0.045495 | 0.045495 | 0.0 | 4.99 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.04 Other | | 0.06463 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 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 : 579977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579977 -16.607749 -16.607749 -5.3288306 2.1709192 0.35276086 -18.510172 -16.607749 0 580000 -16.607754 -16.607754 0.21210547 0.5155018 -0.30214576 0.42296036 -16.607754 0 580100 -16.607754 -16.607754 -0.021489155 0.010392089 -0.015432244 -0.059427309 -16.607754 0 580200 -16.607754 -16.607754 -0.001693829 -0.0019803309 -0.0014462635 -0.0016548926 -16.607754 0 580266 -16.607754 -16.607754 -0.0024602515 -0.0027265555 -0.0023766846 -0.0022775144 -16.607754 0 Loop time of 0.868526 on 1 procs for 289 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 = -16.6077490864 -16.6077542087 -16.6077542087 Force two-norm initial, final = 0.0116382 2.56322e-06 Force max component initial, final = 0.0109489 1.61271e-06 Final line search alpha, max atom move = 1 1.61271e-06 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74377 | 0.74377 | 0.74377 | 0.0 | 85.64 Neigh | 0.017987 | 0.017987 | 0.017987 | 0.0 | 2.07 Comm | 0.028196 | 0.028196 | 0.028196 | 0.0 | 3.25 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.03 Other | | 0.0782 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 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 : 580266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580266 -16.609505 -16.609505 -16.594516 4.7539777 -0.63821236 -53.899315 -16.609505 0 580300 -16.609542 -16.609542 -0.2153702 1.6184295 -4.8364153 2.5718752 -16.609542 0 580400 -16.609546 -16.609546 -1.2600887 0.32391352 -1.7896506 -2.314529 -16.609546 0 580500 -16.609547 -16.609547 -0.13858627 0.15724864 -0.31268805 -0.26031938 -16.609547 0 580600 -16.609547 -16.609547 -0.056699949 0.077597417 -0.11628362 -0.13141365 -16.609547 0 580700 -16.609547 -16.609547 -0.00043544168 -0.0065012879 0.00015342938 0.0050415335 -16.609547 0 580800 -16.609547 -16.609547 -6.2200585e-07 6.7181548e-06 -1.9162586e-07 -8.3925465e-06 -16.609547 0 580900 -16.609547 -16.609547 8.466021e-10 4.0326887e-10 2.1022447e-08 -1.8885909e-08 -16.609547 0 580922 -16.609547 -16.609547 -1.4441001e-11 8.3390996e-10 -1.8983079e-09 1.0210749e-09 -16.609547 0 Loop time of 1.88155 on 1 procs for 656 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 = -16.6095052313 -16.6095465841 -16.6095465841 Force two-norm initial, final = 0.0336402 1.52494e-12 Force max component initial, final = 0.0318806 1.12271e-12 Final line search alpha, max atom move = 1 1.12271e-12 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5093 | 1.5093 | 1.5093 | 0.0 | 80.22 Neigh | 0.042606 | 0.042606 | 0.042606 | 0.0 | 2.26 Comm | 0.062335 | 0.062335 | 0.062335 | 0.0 | 3.31 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.04 Other | | 0.2664 | | | 14.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 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 : 580922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580922 -16.612403 -16.612403 -27.280595 6.7659627 -0.98201761 -87.625731 -16.612403 0 581000 -16.612514 -16.612514 -0.0048866727 0.042603432 0.39420018 -0.45146363 -16.612514 0 581100 -16.612515 -16.612515 -0.5501619 -0.60161825 -0.53613507 -0.51273239 -16.612515 0 581200 -16.612515 -16.612515 -0.003107539 -0.02571138 0.0031936285 0.013195135 -16.612515 0 581300 -16.612515 -16.612515 -0.00019138129 0.00034439638 -0.00093306698 1.4526722e-05 -16.612515 0 581400 -16.612515 -16.612515 -1.3893476e-05 -1.9855796e-05 -1.0757882e-05 -1.1066749e-05 -16.612515 0 581500 -16.612515 -16.612515 -8.3299815e-06 8.9641288e-06 -1.5066458e-05 -1.8887616e-05 -16.612515 0 581539 -16.612515 -16.612515 4.6325829e-06 6.5415447e-06 4.7810941e-06 2.5751099e-06 -16.612515 0 Loop time of 2.14787 on 1 procs for 617 steps with 116 atoms 44.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6124033283 -16.6125150545 -16.6125150545 Force two-norm initial, final = 0.0546551 5.05923e-09 Force max component initial, final = 0.0518235 3.86804e-09 Final line search alpha, max atom move = 1 3.86804e-09 Iterations, force evaluations = 617 1233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8735 | 1.8735 | 1.8735 | 0.0 | 87.23 Neigh | 0.014969 | 0.014969 | 0.014969 | 0.0 | 0.70 Comm | 0.063637 | 0.063637 | 0.063637 | 0.0 | 2.96 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.03 Other | | 0.1948 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 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 : 581539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581539 -16.616492 -16.616492 -36.363453 10.849035 -0.49275082 -119.44664 -16.616492 0 581600 -16.616697 -16.616697 1.9246721 -2.6005603 -2.7623505 11.136927 -16.616697 0 581700 -16.616707 -16.616707 0.071734493 -0.1124508 -0.4215998 0.74925409 -16.616707 0 581800 -16.616707 -16.616707 -0.00040475023 0.00098223454 -0.0015431193 -0.00065336597 -16.616707 0 581829 -16.616707 -16.616707 -0.00071488172 -0.00052359923 -0.0013564145 -0.00026463139 -16.616707 0 Loop time of 0.96157 on 1 procs for 290 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 = -16.6164920376 -16.6167065868 -16.6167065868 Force two-norm initial, final = 0.0746618 1.00965e-06 Force max component initial, final = 0.07063 8.01883e-07 Final line search alpha, max atom move = 1 8.01883e-07 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78523 | 0.78523 | 0.78523 | 0.0 | 81.66 Neigh | 0.041653 | 0.041653 | 0.041653 | 0.0 | 4.33 Comm | 0.037835 | 0.037835 | 0.037835 | 0.0 | 3.93 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.03 Other | | 0.09647 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 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 : 581829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581829 -16.62183 -16.62183 -47.776154 11.200036 -1.6165569 -152.91194 -16.62183 0 581900 -16.622179 -16.622179 1.864848 1.7830701 0.83346153 2.9780124 -16.622179 0 582000 -16.622186 -16.622186 -0.5695414 -0.61521982 -0.95594965 -0.13745474 -16.622186 0 582100 -16.622186 -16.622186 -0.20480008 -0.077010383 -0.45479108 -0.082598787 -16.622186 0 582200 -16.622186 -16.622186 -0.017793241 -0.018361686 -0.017824858 -0.017193179 -16.622186 0 582300 -16.622186 -16.622186 -0.011810896 -0.014107596 -0.020546371 -0.00077872014 -16.622186 0 582400 -16.622186 -16.622186 -0.00010366009 0.00029772387 -7.2816986e-06 -0.00060142243 -16.622186 0 582431 -16.622186 -16.622186 -8.060081e-05 -0.00016292995 -0.00010198902 2.3116549e-05 -16.622186 0 Loop time of 2.75281 on 1 procs for 602 steps with 116 atoms 36.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6218299692 -16.622185983 -16.622185983 Force two-norm initial, final = 0.0954367 1.21465e-07 Force max component initial, final = 0.090396 9.62846e-08 Final line search alpha, max atom move = 1 9.62846e-08 Iterations, force evaluations = 602 1203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3856 | 2.3856 | 2.3856 | 0.0 | 86.66 Neigh | 0.034907 | 0.034907 | 0.034907 | 0.0 | 1.27 Comm | 0.058073 | 0.058073 | 0.058073 | 0.0 | 2.11 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.02 Other | | 0.2733 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62907 ave 62907 max 62907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62907 Ave neighs/atom = 542.302 Neighbor list builds = 17 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582431 -16.628481 -16.628481 -58.994468 11.560538 -2.5326757 -186.01127 -16.628481 0 582500 -16.629013 -16.629013 5.0239069 1.0408819 2.0070583 12.023781 -16.629013 0 582600 -16.629016 -16.629016 0.17565598 0.83268485 -0.12895075 -0.17676618 -16.629016 0 582700 -16.629016 -16.629016 0.36529184 0.49977879 0.4471692 0.14892752 -16.629016 0 582800 -16.629016 -16.629016 0.067275471 0.030567833 -0.13575717 0.30701575 -16.629016 0 582900 -16.629016 -16.629016 0.005280786 0.028951932 -0.0045786337 -0.0085309402 -16.629016 0 583000 -16.629016 -16.629016 0.00354465 0.0060217358 0.0042100222 0.00040219197 -16.629016 0 583100 -16.629016 -16.629016 0.00051434869 0.00075737035 0.00053170712 0.00025396859 -16.629016 0 583200 -16.629016 -16.629016 -1.5046467e-05 -6.2901091e-05 -6.5074563e-05 8.2836255e-05 -16.629016 0 583300 -16.629016 -16.629016 1.7491903e-06 -7.8428856e-07 -8.690478e-07 6.9009073e-06 -16.629016 0 583400 -16.629016 -16.629016 1.8550568e-07 7.5633966e-08 7.0192451e-08 4.1069063e-07 -16.629016 0 583500 -16.629016 -16.629016 2.657996e-09 2.7164269e-08 -1.5893054e-08 -3.2972271e-09 -16.629016 0 583531 -16.629016 -16.629016 -1.8849168e-08 -1.5174243e-09 -4.19081e-08 -1.3121981e-08 -16.629016 0 Loop time of 3.45484 on 1 procs for 1100 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 = -16.6284808526 -16.6290156701 -16.6290156701 Force two-norm initial, final = 0.116017 2.64705e-11 Force max component initial, final = 0.109928 2.4758e-11 Final line search alpha, max atom move = 1 2.4758e-11 Iterations, force evaluations = 1100 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.935 | 2.935 | 2.935 | 0.0 | 84.95 Neigh | 0.04921 | 0.04921 | 0.04921 | 0.0 | 1.42 Comm | 0.095767 | 0.095767 | 0.095767 | 0.0 | 2.77 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.01 Modify | 0.0012016 | 0.0012016 | 0.0012016 | 0.0 | 0.03 Other | | 0.3733 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62907 ave 62907 max 62907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62907 Ave neighs/atom = 542.302 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 : 583531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583531 -16.636516 -16.636516 -69.082991 11.129554 -1.4211282 -216.9574 -16.636516 0 583600 -16.637248 -16.637248 3.1229804 3.4029949 3.326588 2.6393582 -16.637248 0 583700 -16.637262 -16.637262 -0.077927714 0.18272624 -0.66121392 0.24470454 -16.637262 0 583800 -16.637262 -16.637262 0.016344217 0.0188822 0.022530699 0.0076197513 -16.637262 0 583900 -16.637262 -16.637262 -0.0011013459 -0.0010546795 -0.0039940972 0.001744739 -16.637262 0 584000 -16.637262 -16.637262 6.1020099e-05 0.00011850368 -0.00018595863 0.00025051525 -16.637262 0 584089 -16.637262 -16.637262 -1.6788826e-06 1.7152883e-05 -6.1507057e-06 -1.6038825e-05 -16.637262 0 Loop time of 1.53337 on 1 procs for 558 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 = -16.636516305 -16.6372618497 -16.6372618497 Force two-norm initial, final = 0.135329 1.52674e-08 Force max component initial, final = 0.128166 1.01278e-08 Final line search alpha, max atom move = 1 1.01278e-08 Iterations, force evaluations = 558 1115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2989 | 1.2989 | 1.2989 | 0.0 | 84.71 Neigh | 0.024339 | 0.024339 | 0.024339 | 0.0 | 1.59 Comm | 0.032751 | 0.032751 | 0.032751 | 0.0 | 2.14 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.04 Other | | 0.1767 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62915 ave 62915 max 62915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62915 Ave neighs/atom = 542.371 Neighbor list builds = 23 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584089 -16.645982 -16.645982 -78.727349 9.972103 -0.056825062 -246.09733 -16.645982 0 584100 -16.646773 -16.646773 -22.699529 -7.4312639 -18.807545 -41.859779 -16.646773 0 584200 -16.646965 -16.646965 -0.46084823 -0.54573633 0.22933294 -1.0661413 -16.646965 0 584300 -16.646966 -16.646966 0.99687081 0.96317523 1.6039762 0.42346104 -16.646966 0 584400 -16.646966 -16.646966 0.075564922 0.096204403 0.046380946 0.084109417 -16.646966 0 584472 -16.646966 -16.646966 -1.0651e-05 8.6835552e-05 0.00010653764 -0.0002253262 -16.646966 0 Loop time of 1.21668 on 1 procs for 383 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 = -16.6459822906 -16.6469659422 -16.6469659422 Force two-norm initial, final = 0.153558 9.18201e-07 Force max component initial, final = 0.145314 1.88144e-07 Final line search alpha, max atom move = 0.5 9.40721e-08 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97647 | 0.97647 | 0.97647 | 0.0 | 80.26 Neigh | 0.055431 | 0.055431 | 0.055431 | 0.0 | 4.56 Comm | 0.045548 | 0.045548 | 0.045548 | 0.0 | 3.74 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.03 Other | | 0.1387 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 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 : 584472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584472 -16.656885 -16.656885 -90.049037 4.1926867 -0.079127142 -274.26067 -16.656885 0 584500 -16.658012 -16.658012 1.1124574 13.02287 1.1393883 -10.824886 -16.658012 0 584600 -16.658125 -16.658125 -0.3939139 -0.70823326 -0.86937897 0.39587054 -16.658125 0 584700 -16.658126 -16.658126 0.092219839 0.56839024 -0.54002305 0.24829233 -16.658126 0 584800 -16.658126 -16.658126 0.031318517 0.063094967 0.0580558 -0.027195214 -16.658126 0 584900 -16.658126 -16.658126 -0.0067778008 -0.0043566781 -0.0086694515 -0.0073072727 -16.658126 0 585000 -16.658126 -16.658126 -2.0759129e-08 -4.0693045e-06 4.8232041e-06 -8.1617691e-07 -16.658126 0 585100 -16.658126 -16.658126 2.1456265e-08 8.6779662e-09 3.4171919e-08 2.1518911e-08 -16.658126 0 585142 -16.658126 -16.658126 1.6347241e-09 2.9489932e-10 2.4636766e-09 2.1455964e-09 -16.658126 0 Loop time of 2.14595 on 1 procs for 670 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 = -16.656884611 -16.6581263179 -16.6581263179 Force two-norm initial, final = 0.171058 2.16973e-12 Force max component initial, final = 0.16186 1.45324e-12 Final line search alpha, max atom move = 1 1.45324e-12 Iterations, force evaluations = 670 1339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7959 | 1.7959 | 1.7959 | 0.0 | 83.69 Neigh | 0.040547 | 0.040547 | 0.040547 | 0.0 | 1.89 Comm | 0.09516 | 0.09516 | 0.09516 | 0.0 | 4.43 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.03 Other | | 0.2135 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585142 -16.669104 -16.669104 -96.657758 -1.2351106 3.6017974 -292.33996 -16.669104 0 585200 -16.670517 -16.670517 2.7517422 3.6680459 -6.4953279 11.082509 -16.670517 0 585300 -16.670567 -16.670567 1.0688036 2.0974308 0.060911569 1.0480685 -16.670567 0 585400 -16.670567 -16.670567 0.0055538171 0.013641097 0.0058067609 -0.0027864066 -16.670567 0 585488 -16.670567 -16.670567 0.0007781846 0.00052713501 0.001918053 -0.0001106342 -16.670567 0 Loop time of 0.952539 on 1 procs for 346 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 = -16.6691035654 -16.6705667415 -16.6705667415 Force two-norm initial, final = 0.182673 2.46425e-06 Force max component initial, final = 0.172431 1.13071e-06 Final line search alpha, max atom move = 1 1.13071e-06 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76844 | 0.76844 | 0.76844 | 0.0 | 80.67 Neigh | 0.083728 | 0.083728 | 0.083728 | 0.0 | 8.79 Comm | 0.03982 | 0.03982 | 0.03982 | 0.0 | 4.18 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.04 Other | | 0.06005 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63074 ave 63074 max 63074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63074 Ave neighs/atom = 543.741 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 : 585488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585488 -16.68229 -16.68229 -104.15956 -11.258547 5.3674213 -306.58756 -16.68229 0 585500 -16.683587 -16.683587 14.872041 16.301442 14.166949 14.147732 -16.683587 0 585600 -16.683901 -16.683901 2.2008994 6.4777383 1.7169905 -1.5920306 -16.683901 0 585700 -16.683904 -16.683904 0.82871065 0.63130779 0.090043877 1.7647803 -16.683904 0 585800 -16.683904 -16.683904 0.089828632 -0.47987873 0.72380526 0.025559367 -16.683904 0 585900 -16.683904 -16.683904 -0.0024911828 -0.0036851605 -0.00013609403 -0.0036522939 -16.683904 0 586000 -16.683904 -16.683904 -0.000716598 -0.0012803506 -0.0027359563 0.0018665129 -16.683904 0 586100 -16.683904 -16.683904 0.000733669 0.00037616018 0.00092360703 0.00090123977 -16.683904 0 586194 -16.683904 -16.683904 -4.4273283e-06 -4.0896445e-05 -1.8161383e-05 4.5775844e-05 -16.683904 0 Loop time of 2.7312 on 1 procs for 706 steps with 116 atoms 41.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6822896363 -16.6839039987 -16.6839039987 Force two-norm initial, final = 0.191684 1.35126e-07 Force max component initial, final = 0.180725 3.25852e-08 Final line search alpha, max atom move = 0.5 1.62926e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3548 | 2.3548 | 2.3548 | 0.0 | 86.22 Neigh | 0.045635 | 0.045635 | 0.045635 | 0.0 | 1.67 Comm | 0.081983 | 0.081983 | 0.081983 | 0.0 | 3.00 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.01 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.03 Other | | 0.2478 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 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 : 586194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586194 -16.695781 -16.695781 -102.54977 -22.70633 12.948505 -297.89149 -16.695781 0 586200 -16.696837 -16.696837 -61.531303 -103.04108 -57.734164 -23.818663 -16.696837 0 586300 -16.697353 -16.697353 -1.3004824 -7.1720546 4.6662533 -1.3956461 -16.697353 0 586400 -16.697354 -16.697354 -0.057873619 -0.057501262 -0.077288269 -0.038831327 -16.697354 0 586500 -16.697354 -16.697354 -0.0024332406 -0.0014097064 -0.0015069114 -0.0043831042 -16.697354 0 586564 -16.697354 -16.697354 -2.9533575e-06 6.8795434e-05 -8.2483145e-05 4.8276385e-06 -16.697354 0 Loop time of 1.13822 on 1 procs for 370 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6957810891 -16.6973538459 -16.6973538459 Force two-norm initial, final = 0.187179 3.62123e-07 Force max component initial, final = 0.17549 9.05628e-08 Final line search alpha, max atom move = 0.5 4.52814e-08 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93061 | 0.93061 | 0.93061 | 0.0 | 81.76 Neigh | 0.041916 | 0.041916 | 0.041916 | 0.0 | 3.68 Comm | 0.035644 | 0.035644 | 0.035644 | 0.0 | 3.13 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.04 Other | | 0.1295 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586564 -16.708389 -16.708389 -95.812286 -38.056921 21.925743 -271.30568 -16.708389 0 586600 -16.709602 -16.709602 11.838995 18.446533 -0.3263978 17.396851 -16.709602 0 586700 -16.709683 -16.709683 -0.32430624 -0.72562182 -0.91982329 0.6725264 -16.709683 0 586800 -16.709684 -16.709684 -0.21780203 -0.37446756 -0.11493192 -0.16400661 -16.709684 0 586900 -16.709684 -16.709684 -0.1314163 0.10773978 -0.40129626 -0.10069243 -16.709684 0 587000 -16.709684 -16.709684 -0.0010966078 -0.017857531 -0.0074553141 0.022023022 -16.709684 0 587046 -16.709684 -16.709684 -0.0002318627 -0.00026252755 -0.00023045705 -0.00020260349 -16.709684 0 Loop time of 1.4745 on 1 procs for 482 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 = -16.7083886094 -16.7096838056 -16.7096838056 Force two-norm initial, final = 0.171881 2.38067e-07 Force max component initial, final = 0.159735 1.54478e-07 Final line search alpha, max atom move = 1 1.54478e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2259 | 1.2259 | 1.2259 | 0.0 | 83.14 Neigh | 0.036147 | 0.036147 | 0.036147 | 0.0 | 2.45 Comm | 0.034189 | 0.034189 | 0.034189 | 0.0 | 2.32 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.04 Other | | 0.1775 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587046 -16.718531 -16.718531 -75.149675 -52.480615 35.75417 -208.72258 -16.718531 0 587100 -16.719276 -16.719276 4.4514336 4.1395518 16.144372 -6.9296229 -16.719276 0 587200 -16.719311 -16.719311 0.21597051 0.22497961 0.21386243 0.20906949 -16.719311 0 587300 -16.719312 -16.719312 0.00046042462 0.0017993241 0.00083212585 -0.0012501761 -16.719312 0 587400 -16.719312 -16.719312 2.3214234e-07 -0.00010778435 8.3883965e-05 2.4596812e-05 -16.719312 0 587500 -16.719312 -16.719312 -2.141339e-05 -4.7919989e-05 3.9419335e-06 -2.0262115e-05 -16.719312 0 587600 -16.719312 -16.719312 -4.2882175e-06 7.9499618e-07 -9.170241e-06 -4.4894078e-06 -16.719312 0 587700 -16.719312 -16.719312 -2.6541092e-07 -5.7849892e-07 3.4906993e-08 -2.5264084e-07 -16.719312 0 587721 -16.719312 -16.719312 6.306356e-08 -4.7671653e-09 1.2799167e-07 6.5966173e-08 -16.719312 0 Loop time of 2.33111 on 1 procs for 675 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7185313174 -16.7193116156 -16.7193116156 Force two-norm initial, final = 0.136304 9.3504e-11 Force max component initial, final = 0.122825 7.52801e-11 Final line search alpha, max atom move = 1 7.52801e-11 Iterations, force evaluations = 675 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9239 | 1.9239 | 1.9239 | 0.0 | 82.53 Neigh | 0.15175 | 0.15175 | 0.15175 | 0.0 | 6.51 Comm | 0.077385 | 0.077385 | 0.077385 | 0.0 | 3.32 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.01 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.03 Other | | 0.1771 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 Neighbor list builds = 31 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 : 587721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587721 -16.724602 -16.724602 -47.912225 -68.586735 50.931137 -126.08108 -16.724602 0 587800 -16.724865 -16.724865 -0.91825964 -2.5107713 5.99984 -6.2438476 -16.724865 0 587900 -16.72487 -16.72487 0.071350507 0.11578505 0.093451394 0.0048150723 -16.72487 0 588000 -16.72487 -16.72487 0.00052247486 0.0105594 0.0010978638 -0.010089839 -16.72487 0 588100 -16.72487 -16.72487 0.0019571643 0.002104758 0.0020092179 0.0017575169 -16.72487 0 588200 -16.72487 -16.72487 2.7701458e-05 -5.5595329e-05 6.1383992e-05 7.731571e-05 -16.72487 0 588300 -16.72487 -16.72487 8.5877324e-08 -3.4849605e-07 -2.3809512e-07 8.4422315e-07 -16.72487 0 588380 -16.72487 -16.72487 -5.143467e-09 -8.4264471e-09 -2.8093636e-09 -4.1945903e-09 -16.72487 0 Loop time of 2.18669 on 1 procs for 659 steps with 116 atoms 46.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7246022759 -16.7248704732 -16.7248704732 Force two-norm initial, final = 0.0935863 6.23101e-12 Force max component initial, final = 0.0741657 4.95637e-12 Final line search alpha, max atom move = 1 4.95637e-12 Iterations, force evaluations = 659 1317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8314 | 1.8314 | 1.8314 | 0.0 | 83.75 Neigh | 0.040224 | 0.040224 | 0.040224 | 0.0 | 1.84 Comm | 0.07735 | 0.07735 | 0.07735 | 0.0 | 3.54 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.03 Other | | 0.2369 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 588380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588380 -16.725883 -16.725883 -10.019873 -70.748238 64.181079 -23.49246 -16.725883 0 588400 -16.725899 -16.725899 2.7515604 5.7387568 3.7244758 -1.2085512 -16.725899 0 588500 -16.7259 -16.7259 -0.02422912 0.0040980567 -0.023194673 -0.053590744 -16.7259 0 588600 -16.7259 -16.7259 -0.0025565202 -0.0029509876 -0.0015583955 -0.0031601774 -16.7259 0 588700 -16.7259 -16.7259 -1.9268559e-06 -6.4462742e-06 -3.853597e-06 4.5193035e-06 -16.7259 0 588735 -16.7259 -16.7259 -8.3271055e-10 6.9538472e-08 -3.9106868e-08 -3.2929736e-08 -16.7259 0 Loop time of 1.12731 on 1 procs for 355 steps with 116 atoms 46.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7258827511 -16.7259001598 -16.7259001598 Force two-norm initial, final = 0.058061 1.44326e-09 Force max component initial, final = 0.0416075 3.7397e-10 Final line search alpha, max atom move = 0.5 1.86985e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96274 | 0.96274 | 0.96274 | 0.0 | 85.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057353 | 0.057353 | 0.057353 | 0.0 | 5.09 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.03 Other | | 0.1068 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 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 : 588735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588735 -16.723043 -16.723043 24.629925 -68.144029 74.805535 67.228269 -16.723043 0 588800 -16.723123 -16.723123 1.2125617 0.3924342 1.2198422 2.0254086 -16.723123 0 588900 -16.723124 -16.723124 0.059277322 0.030077455 0.052275738 0.095478772 -16.723124 0 589000 -16.723124 -16.723124 0.0040085019 0.0046507257 0.004289288 0.0030854919 -16.723124 0 589100 -16.723124 -16.723124 -0.00037407614 -0.00038870026 -0.00040599782 -0.00032753035 -16.723124 0 589103 -16.723124 -16.723124 -6.5960721e-07 1.5505001e-05 6.096499e-06 -2.3580322e-05 -16.723124 0 Loop time of 1.15076 on 1 procs for 368 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7230432854 -16.723124028 -16.723124028 Force two-norm initial, final = 0.0729616 3.12542e-07 Force max component initial, final = 0.0439916 7.98534e-08 Final line search alpha, max atom move = 0.5 3.99267e-08 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90644 | 0.90644 | 0.90644 | 0.0 | 78.77 Neigh | 0.002964 | 0.002964 | 0.002964 | 0.0 | 0.26 Comm | 0.037156 | 0.037156 | 0.037156 | 0.0 | 3.23 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.04 Other | | 0.2037 | | | 17.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63226 ave 63226 max 63226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63226 Ave neighs/atom = 545.052 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 : 589103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589103 -16.717716 -16.717716 46.055974 -60.685847 73.679111 125.17466 -16.717716 0 589200 -16.717963 -16.717963 -0.25565059 -0.39753132 -0.14347176 -0.22594869 -16.717963 0 589300 -16.717963 -16.717963 0.015184094 0.032526159 -0.0033460632 0.016372185 -16.717963 0 589400 -16.717963 -16.717963 0.0044901169 0.0028016401 0.0066665656 0.0040021451 -16.717963 0 589465 -16.717963 -16.717963 0.00030343009 0.00030249227 0.00032345255 0.00028434545 -16.717963 0 Loop time of 1.16342 on 1 procs for 362 steps with 116 atoms 46.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7177155673 -16.7179627681 -16.7179627681 Force two-norm initial, final = 0.0966442 9.75278e-07 Force max component initial, final = 0.0736208 1.90243e-07 Final line search alpha, max atom move = 0.5 9.51216e-08 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97266 | 0.97266 | 0.97266 | 0.0 | 83.60 Neigh | 0.022176 | 0.022176 | 0.022176 | 0.0 | 1.91 Comm | 0.020138 | 0.020138 | 0.020138 | 0.0 | 1.73 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.03 Other | | 0.148 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589465 -16.711489 -16.711489 56.461953 -51.173404 67.831239 152.72803 -16.711489 0 589500 -16.711811 -16.711811 1.4628677 -8.3251993 14.21444 -1.5006379 -16.711811 0 589600 -16.711836 -16.711836 0.40995664 0.55594554 0.69979145 -0.025867067 -16.711836 0 589700 -16.711836 -16.711836 2.4159355e-05 0.0039168274 0.00022067377 -0.0040650231 -16.711836 0 589800 -16.711836 -16.711836 -0.0022137187 -0.0022904007 -0.0045533414 0.00020258617 -16.711836 0 589900 -16.711836 -16.711836 1.7860958e-06 -5.024688e-06 1.119352e-05 -8.1054483e-07 -16.711836 0 590000 -16.711836 -16.711836 1.9539606e-07 2.8329416e-07 2.4168627e-07 6.1207758e-08 -16.711836 0 590019 -16.711836 -16.711836 9.4815057e-08 7.7408369e-08 1.4236885e-07 6.466795e-08 -16.711836 0 Loop time of 1.83055 on 1 procs for 554 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 = -16.7114889374 -16.7118356773 -16.7118356773 Force two-norm initial, final = 0.10804 1.0552e-10 Force max component initial, final = 0.0898441 8.37614e-11 Final line search alpha, max atom move = 1 8.37614e-11 Iterations, force evaluations = 554 1107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4876 | 1.4876 | 1.4876 | 0.0 | 81.27 Neigh | 0.023705 | 0.023705 | 0.023705 | 0.0 | 1.29 Comm | 0.096723 | 0.096723 | 0.096723 | 0.0 | 5.28 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.020607 | 0.020607 | 0.020607 | 0.0 | 1.13 Other | | 0.2017 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 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 : 590019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590019 -16.705466 -16.705466 55.246864 -42.956017 57.850905 150.8457 -16.705466 0 590100 -16.7058 -16.7058 -0.44451784 -0.26144899 -0.50288058 -0.56922395 -16.7058 0 590200 -16.705801 -16.705801 0.0045053802 -0.013478419 0.01301461 0.01397995 -16.705801 0 590300 -16.705801 -16.705801 0.002996673 0.0094096659 0.0012073827 -0.0016270296 -16.705801 0 590400 -16.705801 -16.705801 5.4255966e-06 -5.4009173e-06 1.8907369e-05 2.7703387e-06 -16.705801 0 590453 -16.705801 -16.705801 -4.6001666e-06 -7.0973371e-06 -2.0700852e-06 -4.6330775e-06 -16.705801 0 Loop time of 1.51603 on 1 procs for 434 steps with 116 atoms 43.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7054659041 -16.7058010524 -16.7058010524 Force two-norm initial, final = 0.103669 5.51098e-09 Force max component initial, final = 0.0887589 4.17771e-09 Final line search alpha, max atom move = 1 4.17771e-09 Iterations, force evaluations = 434 867 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2783 | 1.2783 | 1.2783 | 0.0 | 84.32 Neigh | 0.010783 | 0.010783 | 0.010783 | 0.0 | 0.71 Comm | 0.036968 | 0.036968 | 0.036968 | 0.0 | 2.44 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.018061 | 0.018061 | 0.018061 | 0.0 | 1.19 Other | | 0.1718 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 590453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590453 -16.700264 -16.700264 48.825494 -32.649779 47.386058 131.7402 -16.700264 0 590500 -16.700514 -16.700514 -1.4193285 -1.2153976 -1.5029387 -1.5396493 -16.700514 0 590600 -16.700521 -16.700521 -0.0042846708 0.33407627 -0.16826783 -0.17866245 -16.700521 0 590700 -16.700521 -16.700521 0.016891007 0.018656084 0.0050559389 0.026960999 -16.700521 0 590710 -16.700521 -16.700521 -0.0046127675 -0.0074026398 0.0017094373 -0.0081450998 -16.700521 0 Loop time of 1.06082 on 1 procs for 257 steps with 116 atoms 39.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7002643267 -16.7005211812 -16.7005211812 Force two-norm initial, final = 0.0892995 7.29561e-06 Force max component initial, final = 0.0775364 4.79368e-06 Final line search alpha, max atom move = 1 4.79368e-06 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89123 | 0.89123 | 0.89123 | 0.0 | 84.01 Neigh | 0.023609 | 0.023609 | 0.023609 | 0.0 | 2.23 Comm | 0.023437 | 0.023437 | 0.023437 | 0.0 | 2.21 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.03 Other | | 0.1222 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 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 : 590710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590710 -16.696223 -16.696223 37.798801 -23.42261 34.19106 102.62795 -16.696223 0 590800 -16.696381 -16.696381 -0.4045022 -0.5977338 0.2316186 -0.84739139 -16.696381 0 590900 -16.696381 -16.696381 -0.14910451 -0.16754778 -0.51034148 0.23057572 -16.696381 0 591000 -16.696381 -16.696381 -0.28005621 -0.26088896 -0.26186281 -0.31741687 -16.696381 0 591100 -16.696381 -16.696381 -0.023160251 -0.060549785 0.069487769 -0.078418739 -16.696381 0 591200 -16.696381 -16.696381 -2.7873123e-05 5.1978419e-06 -7.1464332e-05 -1.7352878e-05 -16.696381 0 591300 -16.696381 -16.696381 -6.8037984e-07 -8.7726876e-07 -7.66561e-07 -3.9730977e-07 -16.696381 0 591322 -16.696381 -16.696381 2.4500071e-09 1.5527944e-09 5.7761987e-09 2.1028247e-11 -16.696381 0 Loop time of 2.04729 on 1 procs for 612 steps with 116 atoms 46.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6962234305 -16.6963810882 -16.6963810882 Force two-norm initial, final = 0.0688497 1.4851e-11 Force max component initial, final = 0.0604158 3.52417e-12 Final line search alpha, max atom move = 0.5 1.76209e-12 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6492 | 1.6492 | 1.6492 | 0.0 | 80.56 Neigh | 0.030464 | 0.030464 | 0.030464 | 0.0 | 1.49 Comm | 0.12123 | 0.12123 | 0.12123 | 0.0 | 5.92 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.03 Other | | 0.2456 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591322 -16.69351 -16.69351 24.694093 -16.943664 22.08704 68.938903 -16.69351 0 591400 -16.693582 -16.693582 0.58306809 0.96480425 0.73822308 0.046176931 -16.693582 0 591500 -16.693582 -16.693582 0.10615704 -0.11015888 0.22330438 0.20532562 -16.693582 0 591600 -16.693582 -16.693582 0.058810277 -0.048707592 0.19257029 0.03256813 -16.693582 0 591700 -16.693582 -16.693582 0.027675257 0.012862083 0.022739816 0.047423872 -16.693582 0 591800 -16.693582 -16.693582 0.0012374137 0.0013500488 -0.00011411257 0.0024763048 -16.693582 0 591900 -16.693582 -16.693582 -7.6890285e-07 -4.7706548e-05 1.6329859e-05 2.9069981e-05 -16.693582 0 592000 -16.693582 -16.693582 -1.0622058e-06 -1.2207808e-06 -2.9563099e-06 9.9047314e-07 -16.693582 0 592100 -16.693582 -16.693582 7.1084959e-08 9.0822523e-08 1.7056636e-07 -4.8134008e-08 -16.693582 0 592200 -16.693582 -16.693582 1.8987836e-10 1.3580206e-09 2.511415e-10 -1.039527e-09 -16.693582 0 592224 -16.693582 -16.693582 7.1068968e-10 2.8107802e-09 1.9400819e-09 -2.6187931e-09 -16.693582 0 Loop time of 2.74715 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 = energy tolerance Energy initial, next-to-last, final = -16.6935099064 -16.6935821203 -16.6935821203 Force two-norm initial, final = 0.0462453 2.58168e-12 Force max component initial, final = 0.0405908 1.65523e-12 Final line search alpha, max atom move = 1 1.65523e-12 Iterations, force evaluations = 902 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4157 | 2.4157 | 2.4157 | 0.0 | 87.93 Neigh | 0.0098891 | 0.0098891 | 0.0098891 | 0.0 | 0.36 Comm | 0.077402 | 0.077402 | 0.077402 | 0.0 | 2.82 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 0.04 Other | | 0.243 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63058 ave 63058 max 63058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63058 Ave neighs/atom = 543.603 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592224 -16.692212 -16.692212 12.163307 -7.108045 11.010342 32.587623 -16.692212 0 592300 -16.692228 -16.692228 -0.38103011 0.55833833 -1.0340612 -0.6673675 -16.692228 0 592400 -16.692229 -16.692229 0.15052925 0.55552587 -0.054298386 -0.049639747 -16.692229 0 592500 -16.692229 -16.692229 -0.15262417 -0.32008501 0.03040175 -0.16818926 -16.692229 0 592600 -16.692229 -16.692229 -0.045186031 -0.02484672 -0.10740323 -0.0033081386 -16.692229 0 592700 -16.692229 -16.692229 -0.0032879423 -0.014607649 -0.010394096 0.015137918 -16.692229 0 592800 -16.692229 -16.692229 0.0010633931 -0.0021729567 0.0021576809 0.003205455 -16.692229 0 592900 -16.692229 -16.692229 0.00013845685 0.00011314577 9.4976155e-05 0.00020724863 -16.692229 0 593000 -16.692229 -16.692229 2.6261628e-06 9.0303975e-06 -3.3532758e-06 2.2013667e-06 -16.692229 0 593100 -16.692229 -16.692229 1.259942e-09 1.4395614e-09 8.1026677e-10 1.5299979e-09 -16.692229 0 593131 -16.692229 -16.692229 -2.2036605e-09 -1.1780129e-09 -2.5520382e-09 -2.8809303e-09 -16.692229 0 Loop time of 2.81793 on 1 procs for 907 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 = -16.692211706 -16.6922290084 -16.6922290084 Force two-norm initial, final = 0.0219047 3.14946e-12 Force max component initial, final = 0.0191897 1.69647e-12 Final line search alpha, max atom move = 1 1.69647e-12 Iterations, force evaluations = 907 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4342 | 2.4342 | 2.4342 | 0.0 | 86.38 Neigh | 0.0019758 | 0.0019758 | 0.0019758 | 0.0 | 0.07 Comm | 0.066927 | 0.066927 | 0.066927 | 0.0 | 2.38 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.000983 | 0.000983 | 0.000983 | 0.0 | 0.03 Other | | 0.3136 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593131 -16.69235 -16.69235 -0.44641469 0.68455644 -0.14411447 -1.879686 -16.69235 0 593200 -16.69235 -16.69235 -0.0028464709 -0.036785253 0.01258121 0.015664631 -16.69235 0 593300 -16.69235 -16.69235 -0.00022673131 -0.00058171429 0.00065381855 -0.0007522982 -16.69235 0 593400 -16.69235 -16.69235 -1.2608403e-06 -3.3760242e-06 2.9873625e-06 -3.3938592e-06 -16.69235 0 593463 -16.69235 -16.69235 1.0358868e-08 2.1001885e-08 -1.1619751e-07 1.2627223e-07 -16.69235 0 Loop time of 1.03362 on 1 procs for 332 steps with 116 atoms 46.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6923503687 -16.6923504412 -16.6923504412 Force two-norm initial, final = 0.0012723 1.06689e-10 Force max component initial, final = 0.00110695 7.43622e-11 Final line search alpha, max atom move = 1 7.43622e-11 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96007 | 0.96007 | 0.96007 | 0.0 | 92.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019056 | 0.019056 | 0.019056 | 0.0 | 1.84 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.03 Other | | 0.05408 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593463 -16.693922 -16.693922 -14.555541 7.2954596 -12.220909 -38.741173 -16.693922 0 593500 -16.693944 -16.693944 -0.0081293503 0.0096299991 -0.43232911 0.39831106 -16.693944 0 593600 -16.693945 -16.693945 -0.11445911 -0.018461907 -0.27093489 -0.053980545 -16.693945 0 593700 -16.693945 -16.693945 0.040711512 -0.011783713 0.055904258 0.078013991 -16.693945 0 593800 -16.693945 -16.693945 -0.029592202 -0.052634552 -0.037828502 0.001686449 -16.693945 0 593900 -16.693945 -16.693945 -2.1977064e-06 -3.7165533e-05 1.5374349e-05 1.5198065e-05 -16.693945 0 594000 -16.693945 -16.693945 -1.385558e-07 3.891044e-07 6.9016552e-08 -8.7378836e-07 -16.693945 0 594100 -16.693945 -16.693945 -1.2199248e-08 -7.517206e-09 -3.8523353e-08 9.4428156e-09 -16.693945 0 594194 -16.693945 -16.693945 1.5872934e-08 2.3329449e-09 8.1491027e-09 3.7136753e-08 -16.693945 0 Loop time of 2.06766 on 1 procs for 731 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 = -16.6939224762 -16.6939450742 -16.6939450742 Force two-norm initial, final = 0.025601 2.29623e-11 Force max component initial, final = 0.0228147 2.187e-11 Final line search alpha, max atom move = 1 2.187e-11 Iterations, force evaluations = 731 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6861 | 1.6861 | 1.6861 | 0.0 | 81.55 Neigh | 0.018556 | 0.018556 | 0.018556 | 0.0 | 0.90 Comm | 0.07192 | 0.07192 | 0.07192 | 0.0 | 3.48 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.04 Other | | 0.2901 | | | 14.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63074 ave 63074 max 63074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63074 Ave neighs/atom = 543.741 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 : 594194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594194 -16.696894 -16.696894 -24.257621 18.29652 -22.106845 -68.962538 -16.696894 0 594200 -16.696948 -16.696948 0.66791288 6.7924607 -15.571994 10.783272 -16.696948 0 594300 -16.696973 -16.696973 0.33173426 0.25633941 0.14245772 0.59640564 -16.696973 0 594400 -16.696973 -16.696973 0.0085808267 -0.023277169 -0.011172328 0.060191977 -16.696973 0 594500 -16.696973 -16.696973 0.0022447035 0.0067991968 -0.0091742531 0.0091091668 -16.696973 0 594600 -16.696973 -16.696973 -0.00011000941 2.4168581e-05 -0.00027853574 -7.5661054e-05 -16.696973 0 594700 -16.696973 -16.696973 -0.00015172631 -0.00014352786 0.00071918359 -0.0010308347 -16.696973 0 594800 -16.696973 -16.696973 -0.000110571 -0.00035819001 0.00012333869 -9.6861684e-05 -16.696973 0 594900 -16.696973 -16.696973 -3.0566601e-08 2.2461091e-08 -9.8483223e-08 -1.567767e-08 -16.696973 0 595000 -16.696973 -16.696973 -1.1550054e-07 -4.5473207e-07 1.5103992e-07 -4.2809489e-08 -16.696973 0 595031 -16.696973 -16.696973 2.3324821e-08 1.4173812e-10 -1.1726153e-08 8.1558877e-08 -16.696973 0 Loop time of 2.35984 on 1 procs for 837 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 = -16.6968942067 -16.6969732884 -16.6969732884 Force two-norm initial, final = 0.0464849 1.0073e-10 Force max component initial, final = 0.0406091 4.80276e-11 Final line search alpha, max atom move = 1 4.80276e-11 Iterations, force evaluations = 837 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9173 | 1.9173 | 1.9173 | 0.0 | 81.25 Neigh | 0.0039129 | 0.0039129 | 0.0039129 | 0.0 | 0.17 Comm | 0.099629 | 0.099629 | 0.099629 | 0.0 | 4.22 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.04 Other | | 0.3378 | | | 14.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63090 ave 63090 max 63090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63090 Ave neighs/atom = 543.879 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 : 595031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595031 -16.701162 -16.701162 -36.770413 23.17365 -33.177389 -100.3075 -16.701162 0 595100 -16.701323 -16.701323 0.636123 1.0663941 -1.5316364 2.3736113 -16.701323 0 595200 -16.701325 -16.701325 -0.011951928 -0.032252275 0.053704536 -0.057308044 -16.701325 0 595300 -16.701325 -16.701325 -0.0053582302 -0.013294824 -0.00017075253 -0.0026091142 -16.701325 0 595400 -16.701325 -16.701325 -0.00016904482 0.0044676773 -0.0022860778 -0.002688734 -16.701325 0 595500 -16.701325 -16.701325 9.7726702e-06 7.3377332e-06 1.4070036e-05 7.9102416e-06 -16.701325 0 595600 -16.701325 -16.701325 8.1656597e-07 1.1593996e-07 2.7087809e-06 -3.7502293e-07 -16.701325 0 595700 -16.701325 -16.701325 6.7447929e-08 -9.246143e-08 2.5052614e-07 4.427908e-08 -16.701325 0 595800 -16.701325 -16.701325 -8.5709237e-10 -3.9446049e-10 -1.289888e-09 -8.8692862e-10 -16.701325 0 595859 -16.701325 -16.701325 -2.569719e-10 -5.7321862e-10 -9.3330617e-11 -1.0436648e-10 -16.701325 0 Loop time of 2.65147 on 1 procs for 828 steps with 116 atoms 46.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7011619111 -16.701325096 -16.701325096 Force two-norm initial, final = 0.0672143 5.64533e-13 Force max component initial, final = 0.0590592 3.37418e-13 Final line search alpha, max atom move = 1 3.37418e-13 Iterations, force evaluations = 828 1655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2714 | 2.2714 | 2.2714 | 0.0 | 85.67 Neigh | 0.011777 | 0.011777 | 0.011777 | 0.0 | 0.44 Comm | 0.075274 | 0.075274 | 0.075274 | 0.0 | 2.84 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.03 Other | | 0.2919 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 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 : 595859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595859 -16.706526 -16.706526 -44.821711 31.717381 -43.251533 -122.93098 -16.706526 0 595900 -16.706769 -16.706769 -3.3024423 13.017734 -3.1580305 -19.767031 -16.706769 0 596000 -16.706778 -16.706778 0.19518825 -0.27715001 1.3388491 -0.47613437 -16.706778 0 596100 -16.706778 -16.706778 0.11385312 0.3385681 -0.55813689 0.56112817 -16.706778 0 596200 -16.706778 -16.706778 0.033217354 0.022959778 0.34453251 -0.26784023 -16.706778 0 596274 -16.706778 -16.706778 -1.0003156e-06 0.00032185242 0.00014863206 -0.00047348543 -16.706778 0 Loop time of 1.21757 on 1 procs for 415 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 = -16.7065263573 -16.7067783037 -16.7067783037 Force two-norm initial, final = 0.0833246 5.55731e-07 Force max component initial, final = 0.072366 2.78739e-07 Final line search alpha, max atom move = 0.5 1.39369e-07 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97889 | 0.97889 | 0.97889 | 0.0 | 80.40 Neigh | 0.036848 | 0.036848 | 0.036848 | 0.0 | 3.03 Comm | 0.035218 | 0.035218 | 0.035218 | 0.0 | 2.89 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.04 Other | | 0.1661 | | | 13.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 596274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596274 -16.712597 -16.712597 -50.897728 39.146746 -53.157231 -138.6827 -16.712597 0 596300 -16.712885 -16.712885 2.0495199 -0.39478826 0.23332852 6.3100194 -16.712885 0 596400 -16.712916 -16.712916 -0.072879881 -0.34167099 0.35228451 -0.22925316 -16.712916 0 596500 -16.712916 -16.712916 -0.013572172 -0.029979787 -0.0081627928 -0.0025739355 -16.712916 0 596600 -16.712916 -16.712916 0.00018698621 0.00097525558 -0.0019967373 0.0015824404 -16.712916 0 596700 -16.712916 -16.712916 6.9079901e-07 2.5025598e-06 8.2842792e-07 -1.2585906e-06 -16.712916 0 596791 -16.712916 -16.712916 -4.3332384e-08 -3.0312878e-08 -8.7049469e-08 -1.2634805e-08 -16.712916 0 Loop time of 1.57247 on 1 procs for 517 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 = -16.7125965622 -16.7129162476 -16.7129162476 Force two-norm initial, final = 0.0951813 1.63704e-10 Force max component initial, final = 0.0816202 5.12233e-11 Final line search alpha, max atom move = 1 5.12233e-11 Iterations, force evaluations = 517 1033 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3992 | 1.3992 | 1.3992 | 0.0 | 88.98 Neigh | 0.011613 | 0.011613 | 0.011613 | 0.0 | 0.74 Comm | 0.040532 | 0.040532 | 0.040532 | 0.0 | 2.58 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.04 Other | | 0.1204 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63106 ave 63106 max 63106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63106 Ave neighs/atom = 544.017 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 : 596791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596791 -16.718712 -16.718712 -49.95284 48.635161 -61.650488 -136.84319 -16.718712 0 596800 -16.718946 -16.718946 43.243903 62.313959 -3.0009081 70.418659 -16.718946 0 596900 -16.719029 -16.719029 0.56625604 0.52158188 -0.1372157 1.3144019 -16.719029 0 597000 -16.719029 -16.719029 0.37542714 0.26702305 0.99320586 -0.13394748 -16.719029 0 597100 -16.719029 -16.719029 0.02141484 0.044112746 0.016960113 0.0031716613 -16.719029 0 597200 -16.719029 -16.719029 0.025766114 0.032890999 0.016458904 0.02794844 -16.719029 0 597300 -16.719029 -16.719029 -0.00039838545 -0.00062444281 -0.00017269969 -0.00039801386 -16.719029 0 597400 -16.719029 -16.719029 9.7653216e-06 1.3342612e-05 5.5343392e-06 1.0419014e-05 -16.719029 0 597500 -16.719029 -16.719029 2.4938287e-08 -2.2259837e-07 -3.7255618e-07 6.6996941e-07 -16.719029 0 597508 -16.719029 -16.719029 -5.9264792e-09 -2.0502084e-08 -1.5559641e-08 1.8282288e-08 -16.719029 0 Loop time of 2.78856 on 1 procs for 717 steps with 116 atoms 44.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7187120874 -16.7190293028 -16.7190293028 Force two-norm initial, final = 0.0974428 3.7829e-11 Force max component initial, final = 0.0805173 1.20581e-11 Final line search alpha, max atom move = 0.5 6.02904e-12 Iterations, force evaluations = 717 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2777 | 2.2777 | 2.2777 | 0.0 | 81.68 Neigh | 0.029738 | 0.029738 | 0.029738 | 0.0 | 1.07 Comm | 0.082957 | 0.082957 | 0.082957 | 0.0 | 2.97 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.03 Other | | 0.3971 | | | 14.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 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 : 597508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597508 -16.723782 -16.723782 -39.953917 57.67559 -67.794484 -109.74286 -16.723782 0 597600 -16.723995 -16.723995 -0.75447066 -2.0108819 -1.1350014 0.88247136 -16.723995 0 597700 -16.723995 -16.723995 0.17534525 -0.70182823 0.32904052 0.89882345 -16.723995 0 597800 -16.723996 -16.723996 0.033415532 0.031270957 0.010653259 0.058322381 -16.723996 0 597900 -16.723996 -16.723996 0.00011932894 0.0006125086 -0.0002750935 2.0571722e-05 -16.723996 0 597942 -16.723996 -16.723996 -5.0546401e-06 4.8401533e-05 4.54099e-05 -0.00010897535 -16.723996 0 Loop time of 1.24021 on 1 procs for 434 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7237816281 -16.7239955433 -16.7239955433 Force two-norm initial, final = 0.0866005 4.53477e-07 Force max component initial, final = 0.064556 9.26572e-08 Final line search alpha, max atom move = 0.5 4.63286e-08 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0323 | 1.0323 | 1.0323 | 0.0 | 83.24 Neigh | 0.021435 | 0.021435 | 0.021435 | 0.0 | 1.73 Comm | 0.026959 | 0.026959 | 0.026959 | 0.0 | 2.17 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.04 Other | | 0.1589 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 597942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597942 -16.726307 -16.726307 -18.937981 66.364777 -69.445932 -53.732789 -16.726307 0 598000 -16.726365 -16.726365 0.14316471 4.4319214 -0.30379374 -3.6986335 -16.726365 0 598100 -16.726365 -16.726365 0.032250864 0.060413484 -0.0071063723 0.043445479 -16.726365 0 598181 -16.726365 -16.726365 -0.00024368154 -0.0012644085 -6.4975885e-05 0.0005983398 -16.726365 0 Loop time of 0.710817 on 1 procs for 239 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 = -16.7263068933 -16.7263654045 -16.7263654045 Force two-norm initial, final = 0.0658324 8.27409e-07 Force max component initial, final = 0.0408437 7.43394e-07 Final line search alpha, max atom move = 1 7.43394e-07 Iterations, force evaluations = 239 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55576 | 0.55576 | 0.55576 | 0.0 | 78.19 Neigh | 0.0019252 | 0.0019252 | 0.0019252 | 0.0 | 0.27 Comm | 0.013439 | 0.013439 | 0.013439 | 0.0 | 1.89 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.04 Other | | 0.1394 | | | 19.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598181 -16.724736 -16.724736 14.183752 71.79591 -65.01439 35.769735 -16.724736 0 598200 -16.724764 -16.724764 0.17563384 0.59590942 -0.20613558 0.13712767 -16.724764 0 598300 -16.724766 -16.724766 -0.040017586 -0.13959655 0.018339595 0.0012042 -16.724766 0 598396 -16.724766 -16.724766 0.00056575573 0.00018732249 -0.00077915007 0.0022890948 -16.724766 0 Loop time of 0.796538 on 1 procs for 215 steps with 116 atoms 42.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7247364613 -16.724765954 -16.724765954 Force two-norm initial, final = 0.0612439 2.17531e-06 Force max component initial, final = 0.0422222 1.34617e-06 Final line search alpha, max atom move = 1 1.34617e-06 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70236 | 0.70236 | 0.70236 | 0.0 | 88.18 Neigh | 0.00231 | 0.00231 | 0.00231 | 0.0 | 0.29 Comm | 0.012944 | 0.012944 | 0.012944 | 0.0 | 1.63 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.01 Modify | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.03 Other | | 0.07864 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63114 ave 63114 max 63114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63114 Ave neighs/atom = 544.086 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598396 -16.718258 -16.718258 54.354594 70.119791 -54.856946 147.80094 -16.718258 0 598400 -16.718391 -16.718391 -159.40843 -193.88544 -256.42563 -27.914221 -16.718391 0 598500 -16.718598 -16.718598 -0.013542718 0.22876066 4.0743521 -4.3437409 -16.718598 0 598600 -16.718601 -16.718601 -0.30754432 -1.7554506 0.039038167 0.79377947 -16.718601 0 598700 -16.718601 -16.718601 0.14053181 0.39740787 0.30746541 -0.28327786 -16.718601 0 598800 -16.718601 -16.718601 0.00012670398 -0.012263439 -0.0016561772 0.014299728 -16.718601 0 598900 -16.718601 -16.718601 0.00078153296 -0.001088796 0.00026268376 0.0031707112 -16.718601 0 599000 -16.718601 -16.718601 0.0010012378 -0.0013490565 0.00090318521 0.0034495848 -16.718601 0 599100 -16.718601 -16.718601 -1.0562801e-06 -6.5992687e-06 8.3156831e-05 -7.9726403e-05 -16.718601 0 599102 -16.718601 -16.718601 1.0132704e-08 1.3740423e-07 -7.1635076e-07 6.0934464e-07 -16.718601 0 Loop time of 2.38005 on 1 procs for 706 steps with 116 atoms 45.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7182582649 -16.7186011181 -16.7186011181 Force two-norm initial, final = 0.106696 1.20683e-08 Force max component initial, final = 0.0869251 3.40329e-09 Final line search alpha, max atom move = 0.5 1.70164e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9718 | 1.9718 | 1.9718 | 0.0 | 82.85 Neigh | 0.018589 | 0.018589 | 0.018589 | 0.0 | 0.78 Comm | 0.041337 | 0.041337 | 0.041337 | 0.0 | 1.74 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.028465 | 0.028465 | 0.028465 | 0.0 | 1.20 Other | | 0.3196 | | | 13.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 599102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599102 -16.707525 -16.707525 92.604908 61.332773 -40.565165 257.04712 -16.707525 0 599200 -16.708483 -16.708483 -2.2918238 -5.30246 -1.8343624 0.26135106 -16.708483 0 599300 -16.708484 -16.708484 0.01894351 0.32233487 0.119223 -0.38472734 -16.708484 0 599391 -16.708484 -16.708484 0.0057153708 -0.0057864347 0.019180575 0.0037519726 -16.708484 0 Loop time of 1.00401 on 1 procs for 289 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 = -16.7075249638 -16.708484486 -16.708484486 Force two-norm initial, final = 0.167257 1.20664e-05 Force max component initial, final = 0.151211 1.1289e-05 Final line search alpha, max atom move = 1 1.1289e-05 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83075 | 0.83075 | 0.83075 | 0.0 | 82.74 Neigh | 0.03209 | 0.03209 | 0.03209 | 0.0 | 3.20 Comm | 0.018189 | 0.018189 | 0.018189 | 0.0 | 1.81 Output | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.00 Modify | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.03 Other | | 0.1226 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 599391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599391 -16.694311 -16.694311 119.22804 45.554286 -26.679041 338.80886 -16.694311 0 599400 -16.695538 -16.695538 -49.227783 -180.18932 72.879673 -40.373698 -16.695538 0 599500 -16.695869 -16.695869 1.0357509 0.13533246 0.96983458 2.0020855 -16.695869 0 599600 -16.695873 -16.695873 -0.22035896 0.15850077 -0.53772498 -0.28185267 -16.695873 0 599700 -16.695873 -16.695873 -0.00045488305 0.00043196383 0.00099213978 -0.0027887528 -16.695873 0 599800 -16.695873 -16.695873 0.00038922207 0.00043846149 0.00057574365 0.00015346107 -16.695873 0 599900 -16.695873 -16.695873 2.7624298e-06 2.3783603e-06 2.3367814e-06 3.5721478e-06 -16.695873 0 599936 -16.695873 -16.695873 7.6769409e-10 -2.1038005e-09 1.0190435e-08 -5.7835519e-09 -16.695873 0 Loop time of 2.14671 on 1 procs for 545 steps with 116 atoms 40.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6943109105 -16.6958725352 -16.6958725352 Force two-norm initial, final = 0.214879 9.64127e-12 Force max component initial, final = 0.199389 6.00045e-12 Final line search alpha, max atom move = 1 6.00045e-12 Iterations, force evaluations = 545 1089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7047 | 1.7047 | 1.7047 | 0.0 | 79.41 Neigh | 0.10679 | 0.10679 | 0.10679 | 0.0 | 4.97 Comm | 0.086426 | 0.086426 | 0.086426 | 0.0 | 4.03 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.03 Other | | 0.248 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 Neighbor list builds = 23 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599936 -16.680454 -16.680454 130.37081 27.939857 -15.626483 378.79907 -16.680454 0 600000 -16.682297 -16.682297 13.505875 -1.5812744 19.179319 22.919581 -16.682297 0 600100 -16.682329 -16.682329 0.17094856 -0.47223363 -0.2458298 1.2309091 -16.682329 0 600200 -16.68233 -16.68233 -0.084810649 -0.24072783 -0.28449651 0.27079239 -16.68233 0 600300 -16.68233 -16.68233 -0.033815701 -0.070832665 -0.035306509 0.0046920723 -16.68233 0 600400 -16.68233 -16.68233 -0.0012331915 -0.00043719842 0.0001524247 -0.0034148009 -16.68233 0 600500 -16.68233 -16.68233 -0.00028977059 -0.00020042602 -0.00012531739 -0.00054356837 -16.68233 0 600584 -16.68233 -16.68233 -0.00015386426 -0.00026472722 -0.00033766811 0.00014080255 -16.68233 0 Loop time of 2.39262 on 1 procs for 648 steps with 116 atoms 44.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6804541076 -16.682329613 -16.682329613 Force two-norm initial, final = 0.23823 2.73805e-07 Force max component initial, final = 0.22304 1.98935e-07 Final line search alpha, max atom move = 1 1.98935e-07 Iterations, force evaluations = 648 1295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9478 | 1.9478 | 1.9478 | 0.0 | 81.41 Neigh | 0.052717 | 0.052717 | 0.052717 | 0.0 | 2.20 Comm | 0.080194 | 0.080194 | 0.080194 | 0.0 | 3.35 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.03 Other | | 0.311 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63074 ave 63074 max 63074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63074 Ave neighs/atom = 543.741 Neighbor list builds = 31 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 : 600584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600584 -16.667147 -16.667147 129.41339 11.108985 -7.8134299 384.9446 -16.667147 0 600600 -16.668764 -16.668764 9.6854801 0.55334062 29.518884 -1.015784 -16.668764 0 600700 -16.669031 -16.669031 0.36416333 -1.218475 1.316572 0.99439303 -16.669031 0 600800 -16.669034 -16.669034 0.076400835 0.099681439 0.079522689 0.049998376 -16.669034 0 600900 -16.669034 -16.669034 0.0039275705 -0.017183035 0.0077641185 0.021201628 -16.669034 0 600933 -16.669034 -16.669034 -0.00065185308 -0.0012642979 0.00014804658 -0.00083930793 -16.669034 0 Loop time of 0.979688 on 1 procs for 349 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 = -16.6671465438 -16.6690338925 -16.6690338925 Force two-norm initial, final = 0.24114 1.32288e-06 Force max component initial, final = 0.226792 7.45419e-07 Final line search alpha, max atom move = 1 7.45419e-07 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74168 | 0.74168 | 0.74168 | 0.0 | 75.71 Neigh | 0.093632 | 0.093632 | 0.093632 | 0.0 | 9.56 Comm | 0.024531 | 0.024531 | 0.024531 | 0.0 | 2.50 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.04 Other | | 0.1193 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62986 ave 62986 max 62986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62986 Ave neighs/atom = 542.983 Neighbor list builds = 31 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 : 600933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600933 -16.655025 -16.655025 121.20765 0.10902993 -2.9243327 366.43826 -16.655025 0 601000 -16.656703 -16.656703 0.0050622626 10.208917 13.716181 -23.909911 -16.656703 0 601100 -16.656712 -16.656712 -0.59473187 -0.65816914 -0.68416314 -0.44186334 -16.656712 0 601200 -16.656712 -16.656712 -0.067012557 -0.075383572 -0.11585475 -0.009799352 -16.656712 0 601300 -16.656712 -16.656712 -0.0026161467 -0.040841479 0.10506543 -0.072072396 -16.656712 0 601400 -16.656712 -16.656712 0.001495187 -0.0022167041 0.010335235 -0.0036329696 -16.656712 0 601500 -16.656712 -16.656712 0.00012601348 -3.5685704e-06 0.00044352018 -6.1911162e-05 -16.656712 0 601600 -16.656712 -16.656712 1.1210473e-05 6.2833714e-06 2.5103444e-05 2.2446032e-06 -16.656712 0 601648 -16.656712 -16.656712 -6.3464179e-09 1.4098248e-09 -9.8173196e-09 -1.0631759e-08 -16.656712 0 Loop time of 2.31146 on 1 procs for 715 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 = -16.6550250364 -16.6567121775 -16.6567121775 Force two-norm initial, final = 0.229156 1.15549e-10 Force max component initial, final = 0.216023 2.20344e-11 Final line search alpha, max atom move = 0.5 1.10172e-11 Iterations, force evaluations = 715 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9357 | 1.9357 | 1.9357 | 0.0 | 83.74 Neigh | 0.030268 | 0.030268 | 0.030268 | 0.0 | 1.31 Comm | 0.081692 | 0.081692 | 0.081692 | 0.0 | 3.53 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.03 Other | | 0.2629 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 27 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 : 601648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601648 -16.644306 -16.644306 108.99011 -7.5981257 -0.44883268 335.01729 -16.644306 0 601700 -16.645667 -16.645667 -4.8259002 -5.4617937 -2.6770629 -6.3388441 -16.645667 0 601800 -16.645706 -16.645706 -0.0023533327 0.019090841 -0.0049573433 -0.021193496 -16.645706 0 601900 -16.645707 -16.645707 -0.099812286 -0.17373244 -0.096500567 -0.029203854 -16.645707 0 602000 -16.645707 -16.645707 -0.010830395 0.0059679137 0.043348452 -0.081807551 -16.645707 0 602100 -16.645707 -16.645707 -0.0040866413 -0.040219504 -0.0010502594 0.029009839 -16.645707 0 602167 -16.645707 -16.645707 -0.0019846659 -0.0055755705 -0.0026876311 0.0023092039 -16.645707 0 Loop time of 1.69972 on 1 procs for 519 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6443057077 -16.6457066184 -16.6457066184 Force two-norm initial, final = 0.209262 4.03101e-06 Force max component initial, final = 0.197618 3.29103e-06 Final line search alpha, max atom move = 1 3.29103e-06 Iterations, force evaluations = 519 1037 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3849 | 1.3849 | 1.3849 | 0.0 | 81.48 Neigh | 0.05448 | 0.05448 | 0.05448 | 0.0 | 3.21 Comm | 0.072545 | 0.072545 | 0.072545 | 0.0 | 4.27 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.03 Other | | 0.187 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 19 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602167 -16.64444 -16.64444 11.750261 3.5459316 -3.906038 35.610888 -16.64444 0 602200 -16.644456 -16.644456 -0.51812581 1.5565671 -1.4021974 -1.7087471 -16.644456 0 602300 -16.644458 -16.644458 -0.39860055 -0.3231827 -0.36622628 -0.50639267 -16.644458 0 602400 -16.644458 -16.644458 -0.1162829 -0.045862003 0.07222682 -0.37521352 -16.644458 0 602500 -16.644458 -16.644458 -0.010539881 -0.012088281 -0.032623909 0.013092548 -16.644458 0 602600 -16.644458 -16.644458 0.0026730923 0.0031687745 0.0023772055 0.0024732969 -16.644458 0 602700 -16.644458 -16.644458 3.3504222e-05 6.2678648e-05 3.7920797e-05 -8.6780633e-08 -16.644458 0 602800 -16.644458 -16.644458 3.6394906e-06 -7.1970694e-06 4.1093778e-07 1.7704604e-05 -16.644458 0 602900 -16.644458 -16.644458 5.0507147e-06 4.9854897e-06 3.7485355e-06 6.418119e-06 -16.644458 0 603000 -16.644458 -16.644458 -8.8712466e-09 -8.5800344e-09 -9.8922081e-09 -8.1414972e-09 -16.644458 0 603026 -16.644458 -16.644458 -8.6173026e-11 3.1909985e-09 -9.7631733e-09 6.3136558e-09 -16.644458 0 Loop time of 2.80882 on 1 procs for 859 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 = -16.644440272 -16.6444579895 -16.6444579895 Force two-norm initial, final = 0.022422 7.13979e-12 Force max component initial, final = 0.0210178 5.76273e-12 Final line search alpha, max atom move = 1 5.76273e-12 Iterations, force evaluations = 859 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4909 | 2.4909 | 2.4909 | 0.0 | 88.68 Neigh | 0.0059049 | 0.0059049 | 0.0059049 | 0.0 | 0.21 Comm | 0.069307 | 0.069307 | 0.069307 | 0.0 | 2.47 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.01 Modify | 0.00095963 | 0.00095963 | 0.00095963 | 0.0 | 0.03 Other | | 0.2415 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 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 : 603026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603026 -16.633829 -16.633829 95.556375 -10.765597 0.17470093 297.26002 -16.633829 0 603100 -16.634918 -16.634918 -4.6351808 -8.8390345 -2.0724522 -2.9940556 -16.634918 0 603200 -16.634927 -16.634927 -0.37695373 -0.50507701 0.13664162 -0.7624258 -16.634927 0 603300 -16.634927 -16.634927 -0.021334975 -0.03978793 -0.059373465 0.035156469 -16.634927 0 603400 -16.634927 -16.634927 -0.0056176759 -0.0091065582 0.018896496 -0.026642966 -16.634927 0 603406 -16.634927 -16.634927 -0.0013164859 0.0055447283 -0.015364592 0.0058704063 -16.634927 0 Loop time of 1.64341 on 1 procs for 380 steps with 116 atoms 41.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6338291586 -16.6349271237 -16.6349271237 Force two-norm initial, final = 0.185485 1.03259e-05 Force max component initial, final = 0.175457 9.07308e-06 Final line search alpha, max atom move = 1 9.07308e-06 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2898 | 1.2898 | 1.2898 | 0.0 | 78.48 Neigh | 0.074029 | 0.074029 | 0.074029 | 0.0 | 4.50 Comm | 0.057671 | 0.057671 | 0.057671 | 0.0 | 3.51 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.03 Other | | 0.2213 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 Neighbor list builds = 27 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 : 603406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603406 -16.626066 -16.626066 79.897798 -14.022551 0.45544247 253.2605 -16.626066 0 603500 -16.62687 -16.62687 -1.2541837 0.10735755 -2.2997621 -1.5701466 -16.62687 0 603600 -16.626872 -16.626872 -0.48115847 -0.94049842 -0.055304448 -0.44767253 -16.626872 0 603700 -16.626872 -16.626872 -0.039237069 0.37363672 -0.20062426 -0.29072366 -16.626872 0 603800 -16.626872 -16.626872 0.0055135009 0.0095734014 0.0047743639 0.0021927374 -16.626872 0 603900 -16.626872 -16.626872 0.00051743128 0.0014817841 -0.00042315463 0.00049366438 -16.626872 0 604000 -16.626872 -16.626872 -0.00072707277 -0.0017257333 0.00032806704 -0.00078355202 -16.626872 0 604100 -16.626872 -16.626872 -0.00028982206 1.3956866e-05 -5.6716811e-05 -0.00082670624 -16.626872 0 604119 -16.626872 -16.626872 0.0003536418 0.00025888094 0.00058364793 0.00021839654 -16.626872 0 Loop time of 2.71059 on 1 procs for 713 steps with 116 atoms 43.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6260657109 -16.6268721749 -16.6268721749 Force two-norm initial, final = 0.158073 4.05586e-07 Force max component initial, final = 0.149563 3.44812e-07 Final line search alpha, max atom move = 1 3.44812e-07 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1928 | 2.1928 | 2.1928 | 0.0 | 80.90 Neigh | 0.032118 | 0.032118 | 0.032118 | 0.0 | 1.18 Comm | 0.1158 | 0.1158 | 0.1158 | 0.0 | 4.27 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.03 Other | | 0.3688 | | | 13.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 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 : 604119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604119 -16.61967 -16.61967 65.426546 -14.853136 1.1022515 210.03052 -16.61967 0 604200 -16.620229 -16.620229 -0.88702639 1.0625241 -1.1182365 -2.6053668 -16.620229 0 604300 -16.620231 -16.620231 0.059810641 0.30255898 -0.009794175 -0.11333289 -16.620231 0 604400 -16.620231 -16.620231 0.037213364 -0.024607625 0.16970597 -0.033458251 -16.620231 0 604500 -16.620231 -16.620231 -0.0016974241 -0.0044473086 -0.00088035901 0.00023539526 -16.620231 0 604600 -16.620231 -16.620231 -5.4208148e-05 -6.0919443e-05 -7.7797049e-05 -2.3907952e-05 -16.620231 0 604643 -16.620231 -16.620231 1.0828192e-05 6.1416928e-06 -5.7491001e-07 2.6917794e-05 -16.620231 0 Loop time of 2.01756 on 1 procs for 524 steps with 116 atoms 47.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6196697084 -16.6202309325 -16.6202309325 Force two-norm initial, final = 0.131132 1.83433e-08 Force max component initial, final = 0.12409 1.59035e-08 Final line search alpha, max atom move = 1 1.59035e-08 Iterations, force evaluations = 524 1047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6631 | 1.6631 | 1.6631 | 0.0 | 82.43 Neigh | 0.0086241 | 0.0086241 | 0.0086241 | 0.0 | 0.43 Comm | 0.09665 | 0.09665 | 0.09665 | 0.0 | 4.79 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.03 Other | | 0.2484 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 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 : 604643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604643 -16.614569 -16.614569 52.100507 -13.243364 1.4183916 168.12649 -16.614569 0 604700 -16.614928 -16.614928 15.949606 28.115616 23.126012 -3.3928098 -16.614928 0 604800 -16.614934 -16.614934 0.08808205 0.05286633 0.084154178 0.12722564 -16.614934 0 604900 -16.614934 -16.614934 0.0038143243 0.0027784868 0.0077244281 0.00094005804 -16.614934 0 605000 -16.614934 -16.614934 5.8796551e-06 -0.00058222154 0.00048248584 0.00011737467 -16.614934 0 605100 -16.614934 -16.614934 1.9857897e-05 4.7527885e-06 3.0573758e-05 2.4247144e-05 -16.614934 0 605200 -16.614934 -16.614934 6.5047559e-06 6.5655633e-06 1.6067951e-05 -3.1192466e-06 -16.614934 0 605300 -16.614934 -16.614934 3.1500789e-08 -2.3616156e-08 3.3895385e-08 8.4223138e-08 -16.614934 0 605355 -16.614934 -16.614934 1.3774277e-08 -6.9051457e-08 -5.1137673e-09 1.1548806e-07 -16.614934 0 Loop time of 2.8299 on 1 procs for 712 steps with 116 atoms 42.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6145692312 -16.6149335269 -16.6149335269 Force two-norm initial, final = 0.104974 8.12961e-11 Force max component initial, final = 0.0993697 6.82585e-11 Final line search alpha, max atom move = 1 6.82585e-11 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2333 | 2.2333 | 2.2333 | 0.0 | 78.92 Neigh | 0.11788 | 0.11788 | 0.11788 | 0.0 | 4.17 Comm | 0.064781 | 0.064781 | 0.064781 | 0.0 | 2.29 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.01 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.03 Other | | 0.4129 | | | 14.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 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 : 605355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605355 -16.610696 -16.610696 39.051236 -10.579588 0.14713266 127.58616 -16.610696 0 605400 -16.610902 -16.610902 8.813672 4.9156267 13.948331 7.5770584 -16.610902 0 605500 -16.610909 -16.610909 0.18575798 0.014851703 0.027927643 0.51449458 -16.610909 0 605600 -16.610909 -16.610909 0.01740488 0.010288754 0.029226758 0.012699127 -16.610909 0 605700 -16.610909 -16.610909 0.0021072059 0.013097952 -0.0049588239 -0.00181751 -16.610909 0 605720 -16.610909 -16.610909 -2.8300494e-05 -2.5938359e-06 -3.6113431e-05 -4.6194214e-05 -16.610909 0 Loop time of 1.24974 on 1 procs for 365 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6106960167 -16.6109092519 -16.6109092519 Force two-norm initial, final = 0.079652 6.49487e-07 Force max component initial, final = 0.0754322 1.35224e-07 Final line search alpha, max atom move = 0.5 6.76121e-08 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0869 | 1.0869 | 1.0869 | 0.0 | 86.97 Neigh | 0.0072572 | 0.0072572 | 0.0072572 | 0.0 | 0.58 Comm | 0.023032 | 0.023032 | 0.023032 | 0.0 | 1.84 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.01 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.03 Other | | 0.132 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 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 : 605720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605720 -16.607996 -16.607996 26.445766 -8.7136714 0.4230432 87.627926 -16.607996 0 605800 -16.608099 -16.608099 0.55114962 1.7669214 -2.276082 2.1626094 -16.608099 0 605900 -16.608099 -16.608099 0.0017236587 0.004322238 0.00574351 -0.0048947718 -16.608099 0 606000 -16.608099 -16.608099 -0.00050077414 0.0029723905 -0.0035800172 -0.00089469572 -16.608099 0 606075 -16.608099 -16.608099 -8.6449434e-06 0.00017054982 0.00019510707 -0.00039159172 -16.608099 0 Loop time of 1.22283 on 1 procs for 355 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 = -16.6079955718 -16.60809919 -16.60809919 Force two-norm initial, final = 0.0548227 5.48471e-07 Force max component initial, final = 0.0518204 2.31576e-07 Final line search alpha, max atom move = 0.5 1.15788e-07 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93464 | 0.93464 | 0.93464 | 0.0 | 76.43 Neigh | 0.0049403 | 0.0049403 | 0.0049403 | 0.0 | 0.40 Comm | 0.052023 | 0.052023 | 0.052023 | 0.0 | 4.25 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.04 Other | | 0.2307 | | | 18.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606075 -16.60643 -16.60643 14.868271 -5.1245266 -0.42629328 50.155633 -16.60643 0 606100 -16.606463 -16.606463 1.2148188 -4.6478842 -2.1525601 10.444901 -16.606463 0 606200 -16.606465 -16.606465 0.0060028033 -0.0055843022 0.018501766 0.0050909458 -16.606465 0 606300 -16.606465 -16.606465 -0.0003093272 -0.00028818419 -0.00038996896 -0.00024982844 -16.606465 0 606400 -16.606465 -16.606465 1.5162321e-05 1.3462873e-05 3.142801e-05 5.9607911e-07 -16.606465 0 606500 -16.606465 -16.606465 -1.0640822e-09 3.6887779e-10 -1.5771853e-09 -1.9839391e-09 -16.606465 0 606536 -16.606465 -16.606465 8.7106968e-10 1.3516792e-09 1.0554781e-09 2.0605178e-10 -16.606465 0 Loop time of 1.61377 on 1 procs for 461 steps with 116 atoms 46.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6064300579 -16.6064650251 -16.6064650251 Force two-norm initial, final = 0.0314101 3.12705e-12 Force max component initial, final = 0.0296655 7.99559e-13 Final line search alpha, max atom move = 0.5 3.99779e-13 Iterations, force evaluations = 461 921 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3673 | 1.3673 | 1.3673 | 0.0 | 84.73 Neigh | 0.004864 | 0.004864 | 0.004864 | 0.0 | 0.30 Comm | 0.075728 | 0.075728 | 0.075728 | 0.0 | 4.69 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.03 Other | | 0.1652 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606536 -16.605977 -16.605977 5.5758146 0.61574556 0.20800779 15.90369 -16.605977 0 606600 -16.605981 -16.605981 0.034338746 -0.058689757 0.10638284 0.055323156 -16.605981 0 606700 -16.605981 -16.605981 0.0039712465 -0.036223923 0.010310667 0.037826996 -16.605981 0 606722 -16.605981 -16.605981 0.00055586694 0.0018857582 0.00016612273 -0.00038428012 -16.605981 0 Loop time of 0.67924 on 1 procs for 186 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 = -16.6059773942 -16.6059807394 -16.6059807394 Force two-norm initial, final = 0.00987051 1.20739e-06 Force max component initial, final = 0.00940744 1.11551e-06 Final line search alpha, max atom move = 1 1.11551e-06 Iterations, force evaluations = 186 372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58766 | 0.58766 | 0.58766 | 0.0 | 86.52 Neigh | 0.0047691 | 0.0047691 | 0.0047691 | 0.0 | 0.70 Comm | 0.013448 | 0.013448 | 0.013448 | 0.0 | 1.98 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.03 Other | | 0.07306 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606722 -16.606622 -16.606622 -5.864129 1.9410298 -0.0034300046 -19.529987 -16.606622 0 606800 -16.606627 -16.606627 -0.53192816 -1.2072633 -0.070148523 -0.31837267 -16.606627 0 606900 -16.606627 -16.606627 -0.10140444 -0.16814004 0.033003516 -0.16907679 -16.606627 0 607000 -16.606627 -16.606627 -0.0093237422 -0.014255142 0.0035638874 -0.017279972 -16.606627 0 607077 -16.606627 -16.606627 -4.7510607e-07 -8.294657e-06 1.4260316e-05 -7.3909774e-06 -16.606627 0 Loop time of 1.48136 on 1 procs for 355 steps with 116 atoms 44.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6066215884 -16.6066270896 -16.6066270896 Force two-norm initial, final = 0.0122192 2.09371e-07 Force max component initial, final = 0.0115529 4.19914e-08 Final line search alpha, max atom move = 0.5 2.09957e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2195 | 1.2195 | 1.2195 | 0.0 | 82.32 Neigh | 0.01094 | 0.01094 | 0.01094 | 0.0 | 0.74 Comm | 0.082656 | 0.082656 | 0.082656 | 0.0 | 5.58 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.03 Other | | 0.1677 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 607077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607077 -16.608377 -16.608377 -15.956295 5.2219791 0.057679115 -53.148543 -16.608377 0 607100 -16.608412 -16.608412 -0.48849242 0.43985379 5.081985 -6.9873161 -16.608412 0 607200 -16.608417 -16.608417 0.16400385 1.3993211 1.3089458 -2.2162553 -16.608417 0 607300 -16.608418 -16.608418 0.029905984 0.31075342 0.083435657 -0.30447112 -16.608418 0 607400 -16.608418 -16.608418 0.021350645 0.1421678 0.047704217 -0.12582008 -16.608418 0 607500 -16.608418 -16.608418 0.042736468 0.053845831 0.037664021 0.036699552 -16.608418 0 607528 -16.608418 -16.608418 -0.00047355824 -0.00042663847 -0.0001412605 -0.00085277575 -16.608418 0 Loop time of 1.31615 on 1 procs for 451 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6083766405 -16.6084178056 -16.6084178056 Force two-norm initial, final = 0.0332495 1.22867e-06 Force max component initial, final = 0.0314385 5.04435e-07 Final line search alpha, max atom move = 0.5 2.52217e-07 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0446 | 1.0446 | 1.0446 | 0.0 | 79.37 Neigh | 0.0049789 | 0.0049789 | 0.0049789 | 0.0 | 0.38 Comm | 0.031513 | 0.031513 | 0.031513 | 0.0 | 2.39 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.05 Other | | 0.2343 | | | 17.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 607528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607528 -16.611274 -16.611274 -27.777686 6.284713 -1.7223259 -87.895447 -16.611274 0 607600 -16.611383 -16.611383 -1.402035 -2.3224068 -1.9867594 0.10306127 -16.611383 0 607700 -16.611386 -16.611386 -1.511803 -1.2180135 -1.0109321 -2.3064634 -16.611386 0 607800 -16.611386 -16.611386 -0.21988622 -0.097767115 -0.19202362 -0.36986792 -16.611386 0 607900 -16.611387 -16.611387 0.031062838 0.073008922 0.034775152 -0.014595561 -16.611387 0 608000 -16.611387 -16.611387 0.0035348509 0.0035347951 0.0040226075 0.0030471501 -16.611387 0 608100 -16.611387 -16.611387 7.2751098e-06 1.0524264e-05 4.6961863e-06 6.6048788e-06 -16.611387 0 608200 -16.611387 -16.611387 1.5618069e-06 1.7225393e-06 2.3195244e-06 6.4335701e-07 -16.611387 0 608300 -16.611387 -16.611387 -1.2767318e-08 -4.441385e-08 1.8036158e-08 -1.1924263e-08 -16.611387 0 608400 -16.611387 -16.611387 8.1281739e-09 6.1595609e-09 9.3742404e-09 8.8507206e-09 -16.611387 0 608485 -16.611387 -16.611387 4.8707124e-09 2.3824448e-09 9.790785e-09 2.4389073e-09 -16.611387 0 Loop time of 4.00663 on 1 procs for 957 steps with 116 atoms 42.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6112739587 -16.611386526 -16.611386526 Force two-norm initial, final = 0.0548106 6.35237e-12 Force max component initial, final = 0.0519865 5.78989e-12 Final line search alpha, max atom move = 1 5.78989e-12 Iterations, force evaluations = 957 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.174 | 3.174 | 3.174 | 0.0 | 79.22 Neigh | 0.040818 | 0.040818 | 0.040818 | 0.0 | 1.02 Comm | 0.16551 | 0.16551 | 0.16551 | 0.0 | 4.13 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.016854 | 0.016854 | 0.016854 | 0.0 | 0.42 Other | | 0.6092 | | | 15.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608485 -16.615358 -16.615358 -36.610349 10.126312 -0.2971022 -119.66026 -16.615358 0 608500 -16.615534 -16.615534 2.6097434 4.511804 12.20851 -8.8910833 -16.615534 0 608600 -16.615571 -16.615571 6.1787692 3.0826546 9.0508791 6.402774 -16.615571 0 608700 -16.615573 -16.615573 0.0055854662 0.3989821 -0.94979226 0.56756656 -16.615573 0 608800 -16.615573 -16.615573 -0.32713571 0.02806581 -0.23453345 -0.77493948 -16.615573 0 608900 -16.615573 -16.615573 -0.015697854 -0.016870453 -0.015372787 -0.014850322 -16.615573 0 608954 -16.615573 -16.615573 0.00013853717 0.00028244251 7.873149e-05 5.4437527e-05 -16.615573 0 Loop time of 1.67092 on 1 procs for 469 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6153577985 -16.6155731982 -16.6155731982 Force two-norm initial, final = 0.0747578 1.31181e-06 Force max component initial, final = 0.0707609 2.94151e-07 Final line search alpha, max atom move = 0.5 1.47075e-07 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3637 | 1.3637 | 1.3637 | 0.0 | 81.61 Neigh | 0.063713 | 0.063713 | 0.063713 | 0.0 | 3.81 Comm | 0.047212 | 0.047212 | 0.047212 | 0.0 | 2.83 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.0097365 | 0.0097365 | 0.0097365 | 0.0 | 0.58 Other | | 0.1864 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608954 -16.620686 -16.620686 -47.55416 11.116291 -0.97527455 -152.8035 -16.620686 0 609000 -16.621032 -16.621032 -0.93961859 -14.683603 8.6080249 3.2567222 -16.621032 0 609100 -16.621044 -16.621044 -0.0018739432 0.3644805 0.098648654 -0.46875098 -16.621044 0 609200 -16.621044 -16.621044 -0.0020953137 -0.033851694 0.051765048 -0.024199295 -16.621044 0 609300 -16.621044 -16.621044 -0.0001070573 0.0015043355 1.8050722e-05 -0.0018435582 -16.621044 0 609400 -16.621044 -16.621044 1.6047715e-05 2.1199319e-05 5.7485054e-05 -3.0541227e-05 -16.621044 0 609500 -16.621044 -16.621044 2.7130106e-07 3.5691164e-07 8.0840879e-07 -3.5141724e-07 -16.621044 0 609600 -16.621044 -16.621044 1.8786402e-09 -2.9990306e-10 3.6698509e-09 2.2659728e-09 -16.621044 0 609616 -16.621044 -16.621044 8.6524474e-10 -2.2807193e-09 3.7441358e-09 1.1323177e-09 -16.621044 0 Loop time of 2.67767 on 1 procs for 662 steps with 116 atoms 42.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6206864783 -16.6210442657 -16.6210442657 Force two-norm initial, final = 0.0953757 2.77789e-12 Force max component initial, final = 0.0903377 2.2129e-12 Final line search alpha, max atom move = 1 2.2129e-12 Iterations, force evaluations = 662 1323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2462 | 2.2462 | 2.2462 | 0.0 | 83.89 Neigh | 0.027735 | 0.027735 | 0.027735 | 0.0 | 1.04 Comm | 0.085519 | 0.085519 | 0.085519 | 0.0 | 3.19 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.03 Other | | 0.3172 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62907 ave 62907 max 62907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62907 Ave neighs/atom = 542.302 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 : 609616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609616 -16.627331 -16.627331 -58.351841 11.459297 -0.788176 -185.72664 -16.627331 0 609700 -16.62786 -16.62786 -0.20856198 1.9960703 0.0062338573 -2.6279901 -16.62786 0 609800 -16.627867 -16.627867 0.33158066 1.482752 -0.55402849 0.066018459 -16.627867 0 609900 -16.627867 -16.627867 0.087269411 0.3149293 0.021730464 -0.074851531 -16.627867 0 610000 -16.627867 -16.627867 0.0009017409 0.00099276805 0.00052275067 0.001189704 -16.627867 0 610100 -16.627867 -16.627867 5.9912561e-06 7.5125292e-06 6.6708733e-06 3.7903656e-06 -16.627867 0 610200 -16.627867 -16.627867 1.5137627e-08 1.2373369e-08 2.2536655e-08 1.0502858e-08 -16.627867 0 610238 -16.627867 -16.627867 2.6386793e-10 1.3121817e-09 8.2933578e-10 -1.3499137e-09 -16.627867 0 Loop time of 2.71408 on 1 procs for 622 steps with 116 atoms 42.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6273312885 -16.6278666379 -16.6278666379 Force two-norm initial, final = 0.115853 1.25622e-12 Force max component initial, final = 0.109766 7.97811e-13 Final line search alpha, max atom move = 1 7.97811e-13 Iterations, force evaluations = 622 1243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2105 | 2.2105 | 2.2105 | 0.0 | 81.45 Neigh | 0.065516 | 0.065516 | 0.065516 | 0.0 | 2.41 Comm | 0.18474 | 0.18474 | 0.18474 | 0.0 | 6.81 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.03 Other | | 0.2523 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62907 ave 62907 max 62907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62907 Ave neighs/atom = 542.302 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 : 610238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610238 -16.635362 -16.635362 -68.49491 11.720864 -0.042131617 -217.16346 -16.635362 0 610300 -16.636097 -16.636097 10.600906 12.656531 30.609554 -11.463367 -16.636097 0 610400 -16.63611 -16.63611 -0.079415194 0.44764935 -0.80450991 0.11861498 -16.63611 0 610500 -16.636111 -16.636111 -0.13760777 -0.96371709 0.32583186 0.22506192 -16.636111 0 610600 -16.636111 -16.636111 0.015621839 -0.0073668036 0.035731113 0.018501208 -16.636111 0 610700 -16.636111 -16.636111 0.00018207231 0.00019244277 8.5773957e-05 0.00026800019 -16.636111 0 610800 -16.636111 -16.636111 -0.00012886075 -7.0085817e-05 -7.0173456e-05 -0.00024632296 -16.636111 0 610819 -16.636111 -16.636111 1.9473643e-05 7.110486e-05 -1.6346977e-06 -1.1049233e-05 -16.636111 0 Loop time of 1.88845 on 1 procs for 581 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 = -16.6353622037 -16.6361107515 -16.6361107515 Force two-norm initial, final = 0.135474 4.51187e-08 Force max component initial, final = 0.128296 4.19858e-08 Final line search alpha, max atom move = 1 4.19858e-08 Iterations, force evaluations = 581 1161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.628 | 1.628 | 1.628 | 0.0 | 86.21 Neigh | 0.035124 | 0.035124 | 0.035124 | 0.0 | 1.86 Comm | 0.072756 | 0.072756 | 0.072756 | 0.0 | 3.85 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.04 Other | | 0.1517 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62892 ave 62892 max 62892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62892 Ave neighs/atom = 542.172 Neighbor list builds = 15 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 : 610819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610819 -16.644841 -16.644841 -79.198307 9.3968639 0.1375166 -247.1293 -16.644841 0 610900 -16.645827 -16.645827 2.2565615 5.4785166 2.6456652 -1.3544973 -16.645827 0 611000 -16.645832 -16.645832 0.040559327 0.077091848 0.090066182 -0.045480049 -16.645832 0 611100 -16.645832 -16.645832 0.0066668281 0.007983549 0.0088607667 0.0031561686 -16.645832 0 611182 -16.645832 -16.645832 5.1788443e-06 7.1746004e-06 3.4382469e-06 4.9236856e-06 -16.645832 0 Loop time of 1.28223 on 1 procs for 363 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6448412105 -16.6458323374 -16.6458323374 Force two-norm initial, final = 0.154173 5.05107e-08 Force max component initial, final = 0.145932 1.10907e-08 Final line search alpha, max atom move = 0.5 5.54534e-09 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1321 | 1.1321 | 1.1321 | 0.0 | 88.29 Neigh | 0.022295 | 0.022295 | 0.022295 | 0.0 | 1.74 Comm | 0.03943 | 0.03943 | 0.03943 | 0.0 | 3.08 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.03 Other | | 0.08789 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 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 : 611182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611182 -16.655779 -16.655779 -90.96321 3.5458472 0.6540333 -277.08951 -16.655779 0 611200 -16.656879 -16.656879 13.099653 78.752661 -7.3338978 -32.119804 -16.656879 0 611300 -16.657036 -16.657036 -0.60065748 -1.158509 -1.2321093 0.58864593 -16.657036 0 611400 -16.657037 -16.657037 0.073185874 0.058039383 0.08138527 0.08013297 -16.657037 0 611500 -16.657037 -16.657037 0.0010244617 -0.0057571355 0.0075607 0.0012698206 -16.657037 0 611537 -16.657037 -16.657037 4.7267579e-07 -2.620065e-06 -1.0615592e-05 1.4653685e-05 -16.657037 0 Loop time of 1.32153 on 1 procs for 355 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6557788985 -16.6570371682 -16.6570371682 Force two-norm initial, final = 0.172737 1.25304e-07 Force max component initial, final = 0.163539 2.77819e-08 Final line search alpha, max atom move = 0.5 1.38909e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0365 | 1.0365 | 1.0365 | 0.0 | 78.43 Neigh | 0.051053 | 0.051053 | 0.051053 | 0.0 | 3.86 Comm | 0.06926 | 0.06926 | 0.06926 | 0.0 | 5.24 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.03 Other | | 0.1641 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611537 -16.668096 -16.668096 -98.25649 -1.8736255 3.3893316 -296.28518 -16.668096 0 611600 -16.66955 -16.66955 -0.21662733 -29.077738 12.620085 15.807771 -16.66955 0 611700 -16.669589 -16.669589 -0.30558996 0.16317319 -0.7584655 -0.32147757 -16.669589 0 611800 -16.66959 -16.66959 -0.15766753 -0.030999043 -0.0098029645 -0.43220058 -16.66959 0 611900 -16.66959 -16.66959 -0.026659476 -0.015769695 -0.043054135 -0.021154597 -16.66959 0 612000 -16.66959 -16.66959 0.0037105575 0.0020020671 0.0064973816 0.0026322239 -16.66959 0 612100 -16.66959 -16.66959 -6.3548514e-05 0.00026334264 -0.001153371 0.00069938279 -16.66959 0 612200 -16.66959 -16.66959 -3.6248063e-06 1.4153671e-05 3.279318e-06 -2.8307408e-05 -16.66959 0 612300 -16.66959 -16.66959 -2.2302597e-07 -1.3416028e-06 1.4806929e-06 -8.08168e-07 -16.66959 0 612400 -16.66959 -16.66959 1.7344106e-08 1.0753151e-07 -6.1509094e-08 6.0099048e-09 -16.66959 0 612403 -16.66959 -16.66959 1.3403614e-07 1.7126339e-07 1.1680765e-07 1.1403738e-07 -16.66959 0 Loop time of 3.29233 on 1 procs for 866 steps with 116 atoms 44.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6680958072 -16.6695895719 -16.6695895719 Force two-norm initial, final = 0.18506 1.42624e-10 Force max component initial, final = 0.174767 1.00949e-10 Final line search alpha, max atom move = 1 1.00949e-10 Iterations, force evaluations = 866 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.606 | 2.606 | 2.606 | 0.0 | 79.15 Neigh | 0.12324 | 0.12324 | 0.12324 | 0.0 | 3.74 Comm | 0.1402 | 0.1402 | 0.1402 | 0.0 | 4.26 Output | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.01 Modify | 0.021119 | 0.021119 | 0.021119 | 0.0 | 0.64 Other | | 0.4015 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63018 ave 63018 max 63018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63018 Ave neighs/atom = 543.259 Neighbor list builds = 40 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612403 -16.681478 -16.681478 -104.64796 -11.945985 6.9636266 -308.96153 -16.681478 0 612500 -16.683142 -16.683142 -0.73588116 0.6493046 -1.1258236 -1.7311245 -16.683142 0 612600 -16.683147 -16.683147 -0.25582795 0.71625462 -0.76469307 -0.7190454 -16.683147 0 612700 -16.683147 -16.683147 -0.00050243129 8.9162175e-05 8.178465e-05 -0.0016782407 -16.683147 0 612800 -16.683147 -16.683147 -3.2215216e-05 -7.0339294e-05 7.7070376e-05 -0.00010337673 -16.683147 0 612863 -16.683147 -16.683147 -0.00020010481 -0.00034345968 -9.3258115e-05 -0.00016359663 -16.683147 0 Loop time of 1.65144 on 1 procs for 460 steps with 116 atoms 47.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6814782855 -16.6831465586 -16.6831465586 Force two-norm initial, final = 0.193353 2.3112e-07 Force max component initial, final = 0.182133 2.02317e-07 Final line search alpha, max atom move = 1 2.02317e-07 Iterations, force evaluations = 460 919 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3799 | 1.3799 | 1.3799 | 0.0 | 83.56 Neigh | 0.050614 | 0.050614 | 0.050614 | 0.0 | 3.06 Comm | 0.045934 | 0.045934 | 0.045934 | 0.0 | 2.78 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.0028651 | 0.0028651 | 0.0028651 | 0.0 | 0.17 Other | | 0.1719 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63106 ave 63106 max 63106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63106 Ave neighs/atom = 544.017 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612863 -16.695338 -16.695338 -105.39169 -23.808513 13.855691 -306.22224 -16.695338 0 612900 -16.696906 -16.696906 15.756939 32.120287 -17.01919 32.169718 -16.696906 0 613000 -16.697003 -16.697003 -0.001685268 -0.24374375 -0.18649101 0.42517896 -16.697003 0 613100 -16.697004 -16.697004 -0.39771459 -0.13976338 0.47802893 -1.5314093 -16.697004 0 613200 -16.697004 -16.697004 0.025521235 0.096691084 -0.011991862 -0.0081355175 -16.697004 0 613300 -16.697004 -16.697004 -0.012765494 -0.005434237 -0.034594744 0.0017324977 -16.697004 0 613400 -16.697004 -16.697004 2.280653e-06 9.4949024e-05 1.7013378e-05 -0.00010512044 -16.697004 0 613500 -16.697004 -16.697004 1.2470885e-06 -8.7533136e-06 6.9822973e-06 5.5122819e-06 -16.697004 0 613551 -16.697004 -16.697004 2.3421438e-07 -9.0781504e-07 2.103447e-06 -4.9298881e-07 -16.697004 0 Loop time of 2.43898 on 1 procs for 688 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 = -16.6953378279 -16.6970040091 -16.6970040091 Force two-norm initial, final = 0.19243 1.49015e-09 Force max component initial, final = 0.180404 1.23847e-09 Final line search alpha, max atom move = 1 1.23847e-09 Iterations, force evaluations = 688 1375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0114 | 2.0114 | 2.0114 | 0.0 | 82.47 Neigh | 0.07064 | 0.07064 | 0.07064 | 0.0 | 2.90 Comm | 0.063729 | 0.063729 | 0.063729 | 0.0 | 2.61 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.021342 | 0.021342 | 0.021342 | 0.0 | 0.88 Other | | 0.2716 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 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 : 613551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613551 -16.708559 -16.708559 -99.404862 -39.368724 23.092664 -281.93853 -16.708559 0 613600 -16.709927 -16.709927 2.4636543 2.3698886 3.9014938 1.1195805 -16.709927 0 613700 -16.709987 -16.709987 1.3061308 0.31456288 3.9931771 -0.3893475 -16.709987 0 613800 -16.709989 -16.709989 0.29632976 -0.40845322 1.2636066 0.033835913 -16.709989 0 613900 -16.709989 -16.709989 -0.063970339 -0.11630031 -0.42833788 0.35272717 -16.709989 0 614000 -16.709989 -16.709989 -0.069580178 -0.12212526 -0.024150439 -0.062464837 -16.709989 0 614100 -16.709989 -16.709989 -3.7479033e-05 -0.00046496147 -8.1843126e-05 0.0004343675 -16.709989 0 614105 -16.709989 -16.709989 0.00011837473 0.00060563217 -0.00066731668 0.00041680869 -16.709989 0 Loop time of 2.08975 on 1 procs for 554 steps with 116 atoms 45.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7085585439 -16.7099890499 -16.7099890499 Force two-norm initial, final = 0.178773 1.09992e-06 Force max component initial, final = 0.165998 3.92666e-07 Final line search alpha, max atom move = 1 3.92666e-07 Iterations, force evaluations = 554 1107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6941 | 1.6941 | 1.6941 | 0.0 | 81.07 Neigh | 0.049721 | 0.049721 | 0.049721 | 0.0 | 2.38 Comm | 0.077047 | 0.077047 | 0.077047 | 0.0 | 3.69 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.03 Other | | 0.2681 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 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 : 614105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614105 -16.719621 -16.719621 -81.719682 -55.028026 37.005482 -227.1365 -16.719621 0 614200 -16.720548 -16.720548 0.12780409 0.26499913 -1.314606 1.4330192 -16.720548 0 614300 -16.720552 -16.720552 0.11493742 0.15895422 0.081613968 0.10424406 -16.720552 0 614391 -16.720552 -16.720552 -0.01461753 0.0063738049 -0.022911718 -0.027314678 -16.720552 0 Loop time of 1.0273 on 1 procs for 286 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 = -16.7196212539 -16.7205519304 -16.7205519304 Force two-norm initial, final = 0.147888 2.15708e-05 Force max component initial, final = 0.133659 1.60752e-05 Final line search alpha, max atom move = 1 1.60752e-05 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8245 | 0.8245 | 0.8245 | 0.0 | 80.26 Neigh | 0.042112 | 0.042112 | 0.042112 | 0.0 | 4.10 Comm | 0.035258 | 0.035258 | 0.035258 | 0.0 | 3.43 Output | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.00 Modify | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.03 Other | | 0.1251 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63218 ave 63218 max 63218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63218 Ave neighs/atom = 544.983 Neighbor list builds = 23 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614391 -16.726843 -16.726843 -55.910489 -72.115829 52.049116 -147.66475 -16.726843 0 614400 -16.727115 -16.727115 13.568868 -26.034717 41.659963 25.081359 -16.727115 0 614500 -16.727223 -16.727223 -0.79674485 -1.3135547 -2.4877939 1.411114 -16.727223 0 614600 -16.727223 -16.727223 -0.21664313 -0.27979718 0.23530558 -0.60543779 -16.727223 0 614700 -16.727223 -16.727223 -0.023745034 -0.024878573 -0.076566637 0.030210109 -16.727223 0 614800 -16.727223 -16.727223 0.0022079097 0.0022741743 0.00083321925 0.0035163357 -16.727223 0 614900 -16.727223 -16.727223 2.2855543e-07 -8.0980501e-07 5.1335059e-06 -3.6380346e-06 -16.727223 0 615000 -16.727223 -16.727223 -5.097468e-08 -5.7768717e-08 -4.5488641e-08 -4.9666682e-08 -16.727223 0 615047 -16.727223 -16.727223 -7.6858608e-09 -4.5866217e-09 -1.2039787e-08 -6.4311737e-09 -16.727223 0 Loop time of 2.71464 on 1 procs for 656 steps with 116 atoms 40.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.726842806 -16.7272231659 -16.7272231659 Force two-norm initial, final = 0.106374 9.27538e-12 Force max component initial, final = 0.0868573 7.0785e-12 Final line search alpha, max atom move = 1 7.0785e-12 Iterations, force evaluations = 656 1311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3642 | 2.3642 | 2.3642 | 0.0 | 87.09 Neigh | 0.050408 | 0.050408 | 0.050408 | 0.0 | 1.86 Comm | 0.065551 | 0.065551 | 0.065551 | 0.0 | 2.41 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.03 Other | | 0.2335 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 615047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615047 -16.729285 -16.729285 -17.635132 -75.021481 67.964952 -45.848866 -16.729285 0 615100 -16.72933 -16.72933 -1.3781819 -1.5179336 -1.6364203 -0.98019195 -16.72933 0 615200 -16.72933 -16.72933 -0.13055903 -0.40453626 0.1116739 -0.098814752 -16.72933 0 615300 -16.729331 -16.729331 -0.12152227 -0.052039236 -0.17073272 -0.14179485 -16.729331 0 615400 -16.729331 -16.729331 -0.0098155991 0.31048543 -0.23060717 -0.10932505 -16.729331 0 615500 -16.729331 -16.729331 0.044002828 0.034257496 0.022816573 0.074934416 -16.729331 0 615600 -16.729331 -16.729331 0.011215403 0.011261775 0.016139793 0.0062446407 -16.729331 0 615700 -16.729331 -16.729331 0.0013270695 0.0050329161 0.0028451229 -0.0038968305 -16.729331 0 615800 -16.729331 -16.729331 0.0010033807 0.0012918257 0.00063480101 0.0010835154 -16.729331 0 615884 -16.729331 -16.729331 -9.6079552e-05 -0.00012840401 -3.7995092e-05 -0.00012183956 -16.729331 0 Loop time of 2.75455 on 1 procs for 837 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 = -16.7292847996 -16.7293305833 -16.7293305833 Force two-norm initial, final = 0.0661511 1.06878e-07 Force max component initial, final = 0.0441164 7.55193e-08 Final line search alpha, max atom move = 1 7.55193e-08 Iterations, force evaluations = 837 1671 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3891 | 2.3891 | 2.3891 | 0.0 | 86.73 Neigh | 0.030338 | 0.030338 | 0.030338 | 0.0 | 1.10 Comm | 0.080481 | 0.080481 | 0.080481 | 0.0 | 2.92 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.0009408 | 0.0009408 | 0.0009408 | 0.0 | 0.03 Other | | 0.2534 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 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 : 615884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615884 -16.727351 -16.727351 16.29242 -73.801874 77.577628 45.101505 -16.727351 0 615900 -16.727391 -16.727391 -0.63153781 0.14280492 -1.0984315 -0.93898681 -16.727391 0 616000 -16.727395 -16.727395 -0.026362971 0.51079013 -0.43613753 -0.15374151 -16.727395 0 616100 -16.727395 -16.727395 -0.22908739 -0.5819597 -0.01266639 -0.092636094 -16.727395 0 616200 -16.727395 -16.727395 -0.070348122 0.19547588 -0.14673746 -0.25978279 -16.727395 0 616300 -16.727395 -16.727395 0.057252719 0.01950221 0.081796631 0.070459318 -16.727395 0 616400 -16.727395 -16.727395 -0.023430461 -0.021636869 -0.042230581 -0.0064239325 -16.727395 0 616500 -16.727395 -16.727395 0.00012787152 -7.8895e-05 0.00072005153 -0.00025754197 -16.727395 0 616561 -16.727395 -16.727395 4.6742762e-05 5.1628015e-05 4.4754307e-05 4.3845965e-05 -16.727395 0 Loop time of 2.4166 on 1 procs for 677 steps with 116 atoms 44.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7273511101 -16.727395328 -16.727395328 Force two-norm initial, final = 0.0690642 5.15256e-08 Force max component initial, final = 0.0456159 3.03676e-08 Final line search alpha, max atom move = 1 3.03676e-08 Iterations, force evaluations = 677 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.086 | 2.086 | 2.086 | 0.0 | 86.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052784 | 0.052784 | 0.052784 | 0.0 | 2.18 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.03 Other | | 0.2769 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63226 ave 63226 max 63226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63226 Ave neighs/atom = 545.052 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 : 616561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616561 -16.722585 -16.722585 42.007092 -65.508777 81.367596 110.16246 -16.722585 0 616600 -16.722772 -16.722772 -5.7296304 -16.273345 6.4373461 -7.3528917 -16.722772 0 616700 -16.722781 -16.722781 -0.11573871 -0.48805207 -0.17661092 0.31744688 -16.722781 0 616800 -16.722781 -16.722781 0.16466408 0.040121831 0.32763457 0.12623583 -16.722781 0 616900 -16.722782 -16.722782 -0.043423407 -0.027450933 -0.046388022 -0.056431267 -16.722782 0 617000 -16.722782 -16.722782 -1.2852316e-07 -2.0133352e-08 7.6605692e-07 -1.131493e-06 -16.722782 0 617024 -16.722782 -16.722782 3.9186917e-09 -8.2674906e-08 6.719731e-08 2.7233671e-08 -16.722782 0 Loop time of 1.33457 on 1 procs for 463 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7225847238 -16.7227815021 -16.7227815021 Force two-norm initial, final = 0.0925491 2.04778e-10 Force max component initial, final = 0.0647804 4.8637e-11 Final line search alpha, max atom move = 0.5 2.43185e-11 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0719 | 1.0719 | 1.0719 | 0.0 | 80.32 Neigh | 0.028118 | 0.028118 | 0.028118 | 0.0 | 2.11 Comm | 0.047122 | 0.047122 | 0.047122 | 0.0 | 3.53 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.04 Other | | 0.1868 | | | 14.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63226 ave 63226 max 63226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63226 Ave neighs/atom = 545.052 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 : 617024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617024 -16.716662 -16.716662 53.962846 -54.448827 74.393388 141.94398 -16.716662 0 617100 -16.716963 -16.716963 1.0847124 0.13946637 3.3696064 -0.25493555 -16.716963 0 617200 -16.716969 -16.716969 0.52754135 0.56923948 1.7412959 -0.72791131 -16.716969 0 617300 -16.71697 -16.71697 0.58094705 0.73127555 0.70831711 0.3032485 -16.71697 0 617400 -16.716971 -16.716971 -0.70925859 0.27493391 -0.84661602 -1.5560937 -16.716971 0 617500 -16.716971 -16.716971 -0.01585307 -0.019047697 -0.015858152 -0.012653362 -16.716971 0 617600 -16.716971 -16.716971 -0.00087145672 -0.0017094519 -0.00033559513 -0.00056932309 -16.716971 0 617700 -16.716971 -16.716971 -1.2719411e-06 -6.2517717e-06 3.9467341e-08 2.3964811e-06 -16.716971 0 617800 -16.716971 -16.716971 8.3544682e-08 -2.7446735e-08 -1.3640591e-08 2.9172137e-07 -16.716971 0 617853 -16.716971 -16.716971 1.3059962e-08 1.3594101e-08 1.3538483e-08 1.2047301e-08 -16.716971 0 Loop time of 2.57546 on 1 procs for 829 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 = -16.7166622193 -16.716971096 -16.716971096 Force two-norm initial, final = 0.104289 1.46575e-11 Force max component initial, final = 0.0834844 7.99877e-12 Final line search alpha, max atom move = 1 7.99877e-12 Iterations, force evaluations = 829 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2268 | 2.2268 | 2.2268 | 0.0 | 86.46 Neigh | 0.0090346 | 0.0090346 | 0.0090346 | 0.0 | 0.35 Comm | 0.053279 | 0.053279 | 0.053279 | 0.0 | 2.07 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.01 Modify | 0.00098276 | 0.00098276 | 0.00098276 | 0.0 | 0.04 Other | | 0.2851 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63226 ave 63226 max 63226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63226 Ave neighs/atom = 545.052 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617853 -16.710781 -16.710781 53.722457 -46.023559 62.926511 144.26442 -16.710781 0 617900 -16.711083 -16.711083 -10.247003 3.8608553 -16.677873 -17.92399 -16.711083 0 618000 -16.711093 -16.711093 0.26886987 -0.057803466 0.56392921 0.30048388 -16.711093 0 618100 -16.711093 -16.711093 -0.015847003 -0.19619621 -0.0032168191 0.15187202 -16.711093 0 618200 -16.711093 -16.711093 0.0091028135 -0.011826321 0.025635103 0.013499659 -16.711093 0 618300 -16.711093 -16.711093 -7.6512902e-05 0.00045366611 8.4035694e-05 -0.00076724051 -16.711093 0 618383 -16.711093 -16.711093 -5.5968979e-05 -4.8359024e-05 -8.9706342e-05 -2.9841569e-05 -16.711093 0 Loop time of 1.95482 on 1 procs for 530 steps with 116 atoms 43.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7107809371 -16.7110929136 -16.7110929136 Force two-norm initial, final = 0.101479 6.65582e-08 Force max component initial, final = 0.0848694 5.27814e-08 Final line search alpha, max atom move = 1 5.27814e-08 Iterations, force evaluations = 530 1059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6842 | 1.6842 | 1.6842 | 0.0 | 86.16 Neigh | 0.021567 | 0.021567 | 0.021567 | 0.0 | 1.10 Comm | 0.064061 | 0.064061 | 0.064061 | 0.0 | 3.28 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.03 Other | | 0.1843 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63210 ave 63210 max 63210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63210 Ave neighs/atom = 544.914 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 : 618383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618383 -16.705638 -16.705638 48.143451 -34.891492 51.589948 127.7319 -16.705638 0 618400 -16.705849 -16.705849 -6.5335135 10.008073 -17.50689 -12.101723 -16.705849 0 618500 -16.705883 -16.705883 -0.23666025 -0.2869417 0.0056129853 -0.42865203 -16.705883 0 618600 -16.705883 -16.705883 -0.003535626 0.11813285 -0.043125801 -0.085613932 -16.705883 0 618700 -16.705883 -16.705883 0.0062177109 0.0085395829 0.0023079004 0.0078056494 -16.705883 0 618748 -16.705883 -16.705883 -7.3789819e-06 -0.00011523539 2.707715e-05 6.6021299e-05 -16.705883 0 Loop time of 1.33963 on 1 procs for 365 steps with 116 atoms 43.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7056375808 -16.7058830641 -16.7058830641 Force two-norm initial, final = 0.0881433 4.97221e-07 Force max component initial, final = 0.0751613 9.82314e-08 Final line search alpha, max atom move = 0.5 4.91157e-08 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1308 | 1.1308 | 1.1308 | 0.0 | 84.41 Neigh | 0.041204 | 0.041204 | 0.041204 | 0.0 | 3.08 Comm | 0.032704 | 0.032704 | 0.032704 | 0.0 | 2.44 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.03 Other | | 0.1344 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 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 : 618748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618748 -16.701611 -16.701611 37.105855 -25.88017 37.220295 99.977441 -16.701611 0 618800 -16.701761 -16.701761 0.68397645 0.55369799 0.76239252 0.73583884 -16.701761 0 618900 -16.701763 -16.701763 -0.19836159 -0.16985119 -0.1515488 -0.27368479 -16.701763 0 619000 -16.701763 -16.701763 0.0013333496 0.0027110517 -0.0014466768 0.0027356739 -16.701763 0 619100 -16.701763 -16.701763 -0.00022013636 -0.00046998105 7.3330609e-05 -0.00026375863 -16.701763 0 619109 -16.701763 -16.701763 -6.8709002e-08 -3.5276081e-06 -1.4046902e-06 4.7261713e-06 -16.701763 0 Loop time of 1.1623 on 1 procs for 361 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 = -16.7016105556 -16.7017629167 -16.7017629167 Force two-norm initial, final = 0.0682093 1.03246e-07 Force max component initial, final = 0.0588426 1.9247e-08 Final line search alpha, max atom move = 0.5 9.62348e-09 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0167 | 1.0167 | 1.0167 | 0.0 | 87.48 Neigh | 0.0058851 | 0.0058851 | 0.0058851 | 0.0 | 0.51 Comm | 0.046016 | 0.046016 | 0.046016 | 0.0 | 3.96 Output | 0.015755 | 0.015755 | 0.015755 | 0.0 | 1.36 Modify | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.03 Other | | 0.07752 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 619109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619109 -16.698901 -16.698901 25.523933 -15.853393 24.323136 68.102057 -16.698901 0 619200 -16.698972 -16.698972 0.16091995 0.050031918 0.18349053 0.24923742 -16.698972 0 619283 -16.698972 -16.698972 -0.0021162495 -0.0011965756 -0.0026376559 -0.0025145172 -16.698972 0 Loop time of 0.735795 on 1 procs for 174 steps with 116 atoms 38.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.698900744 -16.6989716056 -16.6989716056 Force two-norm initial, final = 0.0460059 2.89454e-06 Force max component initial, final = 0.040089 1.55284e-06 Final line search alpha, max atom move = 1 1.55284e-06 Iterations, force evaluations = 174 348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6349 | 0.6349 | 0.6349 | 0.0 | 86.29 Neigh | 0.01806 | 0.01806 | 0.01806 | 0.0 | 2.45 Comm | 0.010662 | 0.010662 | 0.010662 | 0.0 | 1.45 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.03 Other | | 0.07194 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63090 ave 63090 max 63090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63090 Ave neighs/atom = 543.879 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 : 619283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619283 -16.697616 -16.697616 12.286001 -8.4688892 12.07527 33.251621 -16.697616 0 619300 -16.69763 -16.69763 -0.524547 -0.50263789 1.4816049 -2.552608 -16.69763 0 619400 -16.697632 -16.697632 0.028311856 -0.048094975 0.2214043 -0.088373753 -16.697632 0 619500 -16.697632 -16.697632 -0.00043582585 -0.00055385198 -0.0011049772 0.00035135162 -16.697632 0 619600 -16.697632 -16.697632 7.6957899e-06 2.068511e-06 1.8792237e-05 2.2266214e-06 -16.697632 0 619643 -16.697632 -16.697632 3.1772559e-09 4.2779781e-08 -3.367098e-08 4.2296712e-10 -16.697632 0 Loop time of 1.10059 on 1 procs for 360 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 = -16.6976156513 -16.6976324346 -16.6976324346 Force two-norm initial, final = 0.0225652 1.48067e-10 Force max component initial, final = 0.0195763 2.70627e-11 Final line search alpha, max atom move = 0.5 1.35313e-11 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98925 | 0.98925 | 0.98925 | 0.0 | 89.88 Neigh | 0.016613 | 0.016613 | 0.016613 | 0.0 | 1.51 Comm | 0.035739 | 0.035739 | 0.035739 | 0.0 | 3.25 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.03 Other | | 0.05853 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 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 : 619643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619643 -16.697772 -16.697772 -1.5206952 -0.16785089 -1.2018261 -3.1924086 -16.697772 0 619700 -16.697773 -16.697773 -0.045811613 -0.055703445 -0.041789094 -0.0399423 -16.697773 0 619800 -16.697773 -16.697773 -0.0078913907 -0.0091508931 -0.0082201221 -0.0063031569 -16.697773 0 619900 -16.697773 -16.697773 -1.7901456e-06 1.3998248e-06 -1.328688e-05 6.5166179e-06 -16.697773 0 620000 -16.697773 -16.697773 -5.1759015e-08 -4.7656512e-07 -1.3344356e-07 4.5473163e-07 -16.697773 0 620084 -16.697773 -16.697773 -9.949043e-11 6.0178365e-10 6.0645455e-10 -1.5067095e-09 -16.697773 0 Loop time of 1.85921 on 1 procs for 441 steps with 116 atoms 41.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6977724887 -16.697772622 -16.697772622 Force two-norm initial, final = 0.00209752 1.37536e-12 Force max component initial, final = 0.00187959 8.87101e-13 Final line search alpha, max atom move = 1 8.87101e-13 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5541 | 1.5541 | 1.5541 | 0.0 | 83.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065776 | 0.065776 | 0.065776 | 0.0 | 3.54 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.03 Other | | 0.2386 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 620084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620084 -16.699372 -16.699372 -14.542725 8.1076153 -13.284172 -38.45162 -16.699372 0 620100 -16.699391 -16.699391 -1.2920984 -1.0715695 -1.0104531 -1.7942726 -16.699391 0 620200 -16.699394 -16.699394 0.055633549 0.069099987 0.088864905 0.0089357567 -16.699394 0 620300 -16.699394 -16.699394 0.012095179 0.016016402 -0.003758106 0.024027241 -16.699394 0 620400 -16.699394 -16.699394 0.0022883218 0.0003969204 0.0034976467 0.0029703984 -16.699394 0 620446 -16.699394 -16.699394 -9.5226955e-05 -8.5914958e-05 -0.00010828014 -9.1485768e-05 -16.699394 0 Loop time of 1.38286 on 1 procs for 362 steps with 116 atoms 40.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6993715508 -16.6993942034 -16.6993942034 Force two-norm initial, final = 0.0257245 2.46092e-07 Force max component initial, final = 0.0226389 6.37474e-08 Final line search alpha, max atom move = 0.5 3.18737e-08 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1299 | 1.1299 | 1.1299 | 0.0 | 81.70 Neigh | 0.04084 | 0.04084 | 0.04084 | 0.0 | 2.95 Comm | 0.085772 | 0.085772 | 0.085772 | 0.0 | 6.20 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.03 Other | | 0.1259 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 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 : 620446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620446 -16.702368 -16.702368 -24.909608 19.437954 -24.704885 -69.461892 -16.702368 0 620500 -16.702441 -16.702441 -3.9021429 -5.0182858 -4.124671 -2.5634719 -16.702441 0 620600 -16.702445 -16.702445 -0.61001813 -0.97636057 0.12887167 -0.98256549 -16.702445 0 620700 -16.702446 -16.702446 -0.35539681 0.20820424 -0.6185331 -0.65586156 -16.702446 0 620800 -16.702446 -16.702446 -0.029175985 0.026422563 -0.052266343 -0.061684175 -16.702446 0 620900 -16.702446 -16.702446 0.0040331525 0.007273743 0.0049590648 -0.00013335025 -16.702446 0 621000 -16.702446 -16.702446 0.00014147077 -2.0606553e-06 0.00024630427 0.00018016869 -16.702446 0 621100 -16.702446 -16.702446 4.8031273e-06 9.0990413e-06 -3.3078364e-07 5.6411241e-06 -16.702446 0 621200 -16.702446 -16.702446 8.4935881e-06 1.1429062e-05 -1.47425e-07 1.4199128e-05 -16.702446 0 621259 -16.702446 -16.702446 -2.6298701e-07 -1.8018112e-07 -3.7639902e-07 -2.3238088e-07 -16.702446 0 Loop time of 2.92096 on 1 procs for 813 steps with 116 atoms 45.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7023676049 -16.7024460477 -16.7024460477 Force two-norm initial, final = 0.0473388 4.10938e-10 Force max component initial, final = 0.0408937 2.21571e-10 Final line search alpha, max atom move = 1 2.21571e-10 Iterations, force evaluations = 813 1625 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4771 | 2.4771 | 2.4771 | 0.0 | 84.81 Neigh | 0.006062 | 0.006062 | 0.006062 | 0.0 | 0.21 Comm | 0.11478 | 0.11478 | 0.11478 | 0.0 | 3.93 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.03 Other | | 0.3219 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63114 ave 63114 max 63114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63114 Ave neighs/atom = 544.086 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 : 621259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621259 -16.706646 -16.706646 -37.037779 24.631441 -36.667102 -99.077677 -16.706646 0 621300 -16.706797 -16.706797 4.4357792 4.6784245 -3.6513735 12.280287 -16.706797 0 621400 -16.706806 -16.706806 -1.1575 -1.9164437 -1.1482118 -0.40784473 -16.706806 0 621500 -16.706806 -16.706806 -0.21180476 -0.45587863 -0.11186932 -0.067666337 -16.706806 0 621600 -16.706806 -16.706806 -0.066094984 -0.21261056 0.013687436 0.000638172 -16.706806 0 621700 -16.706806 -16.706806 -0.00041356482 -0.00040805497 -0.00071553382 -0.00011710568 -16.706806 0 621800 -16.706806 -16.706806 -8.3372718e-05 -0.00027051737 0.0002137453 -0.00019334608 -16.706806 0 621816 -16.706806 -16.706806 -8.2911898e-06 4.6820291e-05 -3.5312075e-06 -6.8162653e-05 -16.706806 0 Loop time of 2.22264 on 1 procs for 557 steps with 116 atoms 44.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7066456235 -16.7068058356 -16.7068058356 Force two-norm initial, final = 0.0673147 4.97745e-08 Force max component initial, final = 0.0583219 4.0125e-08 Final line search alpha, max atom move = 1 4.0125e-08 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7979 | 1.7979 | 1.7979 | 0.0 | 80.89 Neigh | 0.02646 | 0.02646 | 0.02646 | 0.0 | 1.19 Comm | 0.14285 | 0.14285 | 0.14285 | 0.0 | 6.43 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.03 Other | | 0.2545 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63114 ave 63114 max 63114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63114 Ave neighs/atom = 544.086 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621816 -16.711964 -16.711964 -44.410119 34.159418 -47.573547 -119.81623 -16.711964 0 621900 -16.712204 -16.712204 -1.3157261 -4.5151434 1.2073468 -0.63938179 -16.712204 0 622000 -16.712206 -16.712206 -0.97162392 -0.30558789 -2.0266702 -0.58261367 -16.712206 0 622100 -16.712206 -16.712206 -0.2584078 0.24667716 -1.0376523 0.015751694 -16.712206 0 622200 -16.712206 -16.712206 -0.0022258221 -0.039930295 -0.013825271 0.0470781 -16.712206 0 622300 -16.712206 -16.712206 -0.00015397751 5.3468385e-05 -0.00043919984 -7.6201077e-05 -16.712206 0 622400 -16.712206 -16.712206 4.0144045e-05 8.6843351e-05 2.5064696e-05 8.5240876e-06 -16.712206 0 622417 -16.712206 -16.712206 2.5122788e-05 2.6880752e-05 -2.9613707e-05 7.8101319e-05 -16.712206 0 Loop time of 1.90821 on 1 procs for 601 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 = -16.7119638931 -16.7122063164 -16.7122063164 Force two-norm initial, final = 0.0827268 6.20901e-08 Force max component initial, final = 0.0705167 4.59677e-08 Final line search alpha, max atom move = 1 4.59677e-08 Iterations, force evaluations = 601 1201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5458 | 1.5458 | 1.5458 | 0.0 | 81.01 Neigh | 0.024206 | 0.024206 | 0.024206 | 0.0 | 1.27 Comm | 0.051025 | 0.051025 | 0.051025 | 0.0 | 2.67 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.03 Other | | 0.2864 | | | 15.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622417 -16.717881 -16.717881 -49.403179 43.008018 -58.200852 -133.0167 -16.717881 0 622500 -16.718178 -16.718178 -0.63648239 0.28621793 0.22035969 -2.4160248 -16.718178 0 622600 -16.718178 -16.718178 -1.4192451 -1.1986181 -2.5661242 -0.49299301 -16.718178 0 622700 -16.718179 -16.718179 0.26055771 0.24451346 0.18392344 0.35323624 -16.718179 0 622800 -16.718179 -16.718179 0.0018494867 -0.0040458595 -0.002878408 0.012472727 -16.718179 0 622900 -16.718179 -16.718179 -0.0025232505 -0.0014267399 -0.0037370246 -0.0024059869 -16.718179 0 623000 -16.718179 -16.718179 -3.8529356e-05 -0.00040071875 0.0015855929 -0.0013004623 -16.718179 0 623100 -16.718179 -16.718179 8.3302115e-06 3.6977617e-06 1.8069824e-05 3.2230489e-06 -16.718179 0 623163 -16.718179 -16.718179 4.8759652e-06 3.2253911e-06 6.562524e-06 4.8399804e-06 -16.718179 0 Loop time of 2.50633 on 1 procs for 746 steps with 116 atoms 45.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.717881168 -16.7181787732 -16.7181787732 Force two-norm initial, final = 0.0936272 5.27594e-09 Force max component initial, final = 0.0782686 3.8609e-09 Final line search alpha, max atom move = 1 3.8609e-09 Iterations, force evaluations = 746 1489 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0802 | 2.0802 | 2.0802 | 0.0 | 83.00 Neigh | 0.029673 | 0.029673 | 0.029673 | 0.0 | 1.18 Comm | 0.069236 | 0.069236 | 0.069236 | 0.0 | 2.76 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.03 Other | | 0.3261 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 623163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623163 -16.723656 -16.723656 -47.456522 52.420465 -67.452686 -127.33734 -16.723656 0 623200 -16.723909 -16.723909 -1.8024416 -9.8825124 8.9095087 -4.4343211 -16.723909 0 623300 -16.723933 -16.723933 0.55935096 0.6033374 0.2809289 0.7937866 -16.723933 0 623400 -16.723934 -16.723934 0.016416459 0.009955964 0.02723839 0.012055022 -16.723934 0 623500 -16.723934 -16.723934 1.9126063e-05 -0.00024182826 0.00011328247 0.00018592398 -16.723934 0 623528 -16.723934 -16.723934 -1.2869934e-05 -1.1288965e-05 -1.3410469e-05 -1.3910366e-05 -16.723934 0 Loop time of 1.23732 on 1 procs for 365 steps with 116 atoms 45.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7236557118 -16.7239335827 -16.7239335827 Force two-norm initial, final = 0.0943622 1.55114e-07 Force max component initial, final = 0.0749088 4.06189e-08 Final line search alpha, max atom move = 0.5 2.03095e-08 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0647 | 1.0647 | 1.0647 | 0.0 | 86.05 Neigh | 0.0063877 | 0.0063877 | 0.0063877 | 0.0 | 0.52 Comm | 0.060542 | 0.060542 | 0.060542 | 0.0 | 4.89 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.03 Other | | 0.1052 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 623528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623528 -16.728094 -16.728094 -35.020024 63.064017 -73.584408 -94.539681 -16.728094 0 623600 -16.728254 -16.728254 -1.8674148 -2.1001416 0.62021858 -4.1223215 -16.728254 0 623700 -16.728257 -16.728257 -0.50123563 -0.4316688 -1.2805303 0.20849225 -16.728257 0 623800 -16.728257 -16.728257 -0.11107092 0.065069637 -0.23786673 -0.16041567 -16.728257 0 623900 -16.728257 -16.728257 0.0039374085 0.0047873706 0.0016967753 0.0053280796 -16.728257 0 624000 -16.728257 -16.728257 -0.0099142267 -0.0089284095 -0.0092163456 -0.011597925 -16.728257 0 624100 -16.728257 -16.728257 0.00014190336 0.00022031497 -3.6357489e-05 0.00024175259 -16.728257 0 624120 -16.728257 -16.728257 -0.00013957685 -0.00027233566 5.1436041e-05 -0.00019783093 -16.728257 0 Loop time of 1.82085 on 1 procs for 592 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 = -16.7280940454 -16.7282568752 -16.7282568752 Force two-norm initial, final = 0.0823645 2.15386e-07 Force max component initial, final = 0.0556024 1.60106e-07 Final line search alpha, max atom move = 1 1.60106e-07 Iterations, force evaluations = 592 1183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5983 | 1.5983 | 1.5983 | 0.0 | 87.78 Neigh | 0.010326 | 0.010326 | 0.010326 | 0.0 | 0.57 Comm | 0.0557 | 0.0557 | 0.0557 | 0.0 | 3.06 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.03 Other | | 0.1557 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624120 -16.729635 -16.729635 -11.269413 72.557602 -74.677216 -31.688626 -16.729635 0 624200 -16.729663 -16.729663 -0.012249437 0.00084022733 0.061476502 -0.09906504 -16.729663 0 624300 -16.729663 -16.729663 -0.058068111 -0.039692696 -0.061997749 -0.072513888 -16.729663 0 624400 -16.729663 -16.729663 -0.00023307376 -0.00043464989 -0.0003677469 0.00010317552 -16.729663 0 624476 -16.729663 -16.729663 -9.5185248e-07 -9.9880776e-07 -8.8328547e-07 -9.7346422e-07 -16.729663 0 Loop time of 1.19855 on 1 procs for 356 steps with 116 atoms 44.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7296347291 -16.7296628393 -16.7296628393 Force two-norm initial, final = 0.0643937 3.71764e-08 Force max component initial, final = 0.0439135 7.36511e-09 Final line search alpha, max atom move = 0.5 3.68256e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0649 | 1.0649 | 1.0649 | 0.0 | 88.85 Neigh | 0.0019519 | 0.0019519 | 0.0019519 | 0.0 | 0.16 Comm | 0.035774 | 0.035774 | 0.035774 | 0.0 | 2.98 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.03 Other | | 0.09541 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 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 : 624476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624476 -16.726795 -16.726795 24.278109 78.059625 -69.078573 63.853276 -16.726795 0 624500 -16.726865 -16.726865 -6.7256316 -13.31771 -5.4800843 -1.3791004 -16.726865 0 624600 -16.72687 -16.72687 0.41958054 0.32331352 0.50478557 0.43064254 -16.72687 0 624700 -16.726871 -16.726871 0.61084191 0.13128948 1.1390604 0.56217581 -16.726871 0 624800 -16.726871 -16.726871 0.21616637 0.3810085 0.089535561 0.17795505 -16.726871 0 624900 -16.726871 -16.726871 0.00010776296 0.00022018485 -0.00046369151 0.00056679556 -16.726871 0 625000 -16.726871 -16.726871 1.2269743e-06 3.4783705e-06 3.8173923e-06 -3.61484e-06 -16.726871 0 625100 -16.726871 -16.726871 6.4556972e-08 -2.1644e-07 8.9205103e-08 3.2090582e-07 -16.726871 0 625200 -16.726871 -16.726871 2.2018242e-10 1.3101401e-09 2.6301556e-10 -9.1260839e-10 -16.726871 0 625222 -16.726871 -16.726871 -4.5343562e-11 7.6544725e-10 1.2087579e-10 -1.0223537e-09 -16.726871 0 Loop time of 2.28669 on 1 procs for 746 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 = -16.7267952055 -16.7268707731 -16.7268707731 Force two-norm initial, final = 0.0732916 1.48999e-12 Force max component initial, final = 0.0459002 6.0114e-13 Final line search alpha, max atom move = 1 6.0114e-13 Iterations, force evaluations = 746 1491 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9211 | 1.9211 | 1.9211 | 0.0 | 84.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1008 | 0.1008 | 0.1008 | 0.0 | 4.41 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.03 Other | | 0.2638 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 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 : 625222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625222 -16.719023 -16.719023 65.275707 75.415312 -57.573121 177.98493 -16.719023 0 625300 -16.719508 -16.719508 -0.91287862 4.2352103 -11.051288 4.0774421 -16.719508 0 625400 -16.719511 -16.719511 0.62492273 0.93978539 0.23836109 0.69662172 -16.719511 0 625500 -16.719511 -16.719511 -0.060400796 -0.06758131 -0.01761889 -0.096002186 -16.719511 0 625600 -16.719511 -16.719511 -0.0064679644 -0.0059652396 -0.006141007 -0.0072976468 -16.719511 0 625700 -16.719511 -16.719511 7.2167079e-05 0.00012631659 0.00013945601 -4.9271359e-05 -16.719511 0 625728 -16.719511 -16.719511 5.4217303e-05 9.3678011e-05 0.00010410899 -3.5135093e-05 -16.719511 0 Loop time of 1.81449 on 1 procs for 506 steps with 116 atoms 44.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7190232017 -16.7195114481 -16.7195114481 Force two-norm initial, final = 0.125112 8.63298e-08 Force max component initial, final = 0.104669 6.12531e-08 Final line search alpha, max atom move = 1 6.12531e-08 Iterations, force evaluations = 506 1011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5197 | 1.5197 | 1.5197 | 0.0 | 83.75 Neigh | 0.043746 | 0.043746 | 0.043746 | 0.0 | 2.41 Comm | 0.060515 | 0.060515 | 0.060515 | 0.0 | 3.34 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.03 Other | | 0.1898 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 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 : 625728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625728 -16.707263 -16.707263 103.39078 65.371356 -41.439877 286.24087 -16.707263 0 625800 -16.708408 -16.708408 1.2971986 -2.4591586 3.2791526 3.0716019 -16.708408 0 625900 -16.708423 -16.708423 0.14009479 -0.022419322 0.15137687 0.29132682 -16.708423 0 626000 -16.708423 -16.708423 -0.00048023407 0.0015981552 -0.00068209333 -0.0023567641 -16.708423 0 626100 -16.708423 -16.708423 0.0010468874 0.0020299428 0.0023615539 -0.0012508346 -16.708423 0 626200 -16.708423 -16.708423 4.3371141e-05 2.0667682e-05 2.8315646e-05 8.1130096e-05 -16.708423 0 626300 -16.708423 -16.708423 5.3085506e-07 1.321721e-06 8.1266785e-07 -5.4182363e-07 -16.708423 0 626304 -16.708423 -16.708423 1.315963e-06 2.0145385e-06 -1.2968701e-07 2.0630376e-06 -16.708423 0 Loop time of 1.9436 on 1 procs for 576 steps with 116 atoms 46.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7072631599 -16.7084226974 -16.7084226974 Force two-norm initial, final = 0.185449 1.78882e-09 Force max component initial, final = 0.168378 1.21342e-09 Final line search alpha, max atom move = 1 1.21342e-09 Iterations, force evaluations = 576 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4684 | 1.4684 | 1.4684 | 0.0 | 75.55 Neigh | 0.070277 | 0.070277 | 0.070277 | 0.0 | 3.62 Comm | 0.18966 | 0.18966 | 0.18966 | 0.0 | 9.76 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.03 Other | | 0.2145 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 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 : 626304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626304 -16.693414 -16.693414 127.61096 47.984057 -27.385814 362.23465 -16.693414 0 626400 -16.695151 -16.695151 4.2392776 7.7698828 0.50845735 4.4394927 -16.695151 0 626500 -16.695156 -16.695156 0.29285972 0.45152995 0.20019133 0.22685788 -16.695156 0 626600 -16.695156 -16.695156 -0.0895253 -0.12347305 -0.13472355 -0.010379309 -16.695156 0 626700 -16.695156 -16.695156 0.0013170234 -0.014900004 0.023254927 -0.0044038526 -16.695156 0 626800 -16.695156 -16.695156 0.00076223183 0.00081261743 0.00038037193 0.0010937061 -16.695156 0 626900 -16.695156 -16.695156 1.0160536e-05 1.0088268e-05 1.1388944e-05 9.0043954e-06 -16.695156 0 626983 -16.695156 -16.695156 -1.6798644e-07 -2.8887819e-07 -2.0222109e-07 -1.2860045e-08 -16.695156 0 Loop time of 2.51187 on 1 procs for 679 steps with 116 atoms 45.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6934140498 -16.6951557223 -16.6951557223 Force two-norm initial, final = 0.229411 4.93361e-10 Force max component initial, final = 0.213174 1.70112e-10 Final line search alpha, max atom move = 1 1.70112e-10 Iterations, force evaluations = 679 1357 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0065 | 2.0065 | 2.0065 | 0.0 | 79.88 Neigh | 0.1157 | 0.1157 | 0.1157 | 0.0 | 4.61 Comm | 0.087457 | 0.087457 | 0.087457 | 0.0 | 3.48 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.03 Other | | 0.3012 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63114 ave 63114 max 63114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63114 Ave neighs/atom = 544.086 Neighbor list builds = 23 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626983 -16.679235 -16.679235 135.42072 30.108093 -16.574878 392.72893 -16.679235 0 627000 -16.680948 -16.680948 -10.909946 -16.121995 -23.824606 7.2167627 -16.680948 0 627100 -16.681228 -16.681228 1.0568493 1.0838997 0.70441437 1.3822338 -16.681228 0 627200 -16.681229 -16.681229 0.22749381 0.57592931 0.99971408 -0.89316196 -16.681229 0 627300 -16.681229 -16.681229 0.56619134 0.79432881 0.8799183 0.024326916 -16.681229 0 627400 -16.68123 -16.68123 -0.26882567 -0.39923812 -0.27174389 -0.13549501 -16.68123 0 627496 -16.68123 -16.68123 -0.00024086842 -0.0035452909 0.0030869167 -0.00026423111 -16.68123 0 Loop time of 1.63422 on 1 procs for 513 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 = -16.6792347272 -16.681230208 -16.681230208 Force two-norm initial, final = 0.246963 5.56635e-06 Force max component initial, final = 0.231248 2.08907e-06 Final line search alpha, max atom move = 1 2.08907e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3219 | 1.3219 | 1.3219 | 0.0 | 80.89 Neigh | 0.099993 | 0.099993 | 0.099993 | 0.0 | 6.12 Comm | 0.071729 | 0.071729 | 0.071729 | 0.0 | 4.39 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.04 Other | | 0.1398 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 Neighbor list builds = 33 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 : 627496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627496 -16.665799 -16.665799 131.04016 10.843413 -8.9985988 391.27568 -16.665799 0 627500 -16.666764 -16.666764 -413.43869 -551.6391 -575.85971 -112.81727 -16.666764 0 627600 -16.667745 -16.667745 1.8765383 1.7509297 -0.77106857 4.6497538 -16.667745 0 627700 -16.66775 -16.66775 0.30833798 0.76060126 0.14711408 0.017298594 -16.66775 0 627800 -16.66775 -16.66775 0.070845605 -0.063834168 0.17149727 0.10487371 -16.66775 0 627900 -16.66775 -16.66775 -0.00043858826 -0.00095430727 -0.0012846239 0.00092316643 -16.66775 0 628000 -16.66775 -16.66775 0.00040720567 0.00062370271 0.00026099095 0.00033692336 -16.66775 0 628100 -16.66775 -16.66775 0.00027561141 0.00061725108 -0.00047819893 0.00068778208 -16.66775 0 628200 -16.66775 -16.66775 -0.0001062903 8.3815222e-05 -0.00073111457 0.00032842845 -16.66775 0 628203 -16.66775 -16.66775 -3.6773033e-07 -4.0910395e-07 -7.7291865e-08 -6.1679517e-07 -16.66775 0 Loop time of 2.24348 on 1 procs for 707 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6657993909 -16.6677497238 -16.6677497238 Force two-norm initial, final = 0.245145 4.94821e-08 Force max component initial, final = 0.230534 1.14216e-08 Final line search alpha, max atom move = 0.5 5.71079e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8647 | 1.8647 | 1.8647 | 0.0 | 83.12 Neigh | 0.056985 | 0.056985 | 0.056985 | 0.0 | 2.54 Comm | 0.08108 | 0.08108 | 0.08108 | 0.0 | 3.61 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.0094569 | 0.0094569 | 0.0094569 | 0.0 | 0.42 Other | | 0.231 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 33 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 : 628203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628203 -16.653637 -16.653637 122.31294 0.60816417 -3.915397 370.24604 -16.653637 0 628300 -16.655346 -16.655346 2.5266218 7.5371092 0.28432332 -0.24156708 -16.655346 0 628400 -16.655352 -16.655352 0.10439084 0.56654719 -1.1113457 0.85797107 -16.655352 0 628500 -16.655353 -16.655353 0.10000789 0.57930273 -0.7312588 0.45197973 -16.655353 0 628600 -16.655353 -16.655353 0.0073456798 -0.0096587222 0.021015953 0.010679808 -16.655353 0 628700 -16.655353 -16.655353 -0.012302759 -0.023676757 0.0063784505 -0.01960997 -16.655353 0 628800 -16.655353 -16.655353 0.010911936 0.010085967 0.0089139931 0.013735849 -16.655353 0 628900 -16.655353 -16.655353 -0.0010346662 0.001058542 -0.0028780799 -0.0012844607 -16.655353 0 629000 -16.655353 -16.655353 -6.7153681e-05 -0.00016304724 -0.00028901156 0.00025059776 -16.655353 0 629084 -16.655353 -16.655353 -1.2997635e-07 -1.8302632e-07 -1.5799195e-07 -4.8910796e-08 -16.655353 0 Loop time of 2.728 on 1 procs for 881 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 = -16.653636946 -16.6553527084 -16.6553527084 Force two-norm initial, final = 0.231512 1.61408e-10 Force max component initial, final = 0.218281 1.07981e-10 Final line search alpha, max atom move = 1 1.07981e-10 Iterations, force evaluations = 881 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2602 | 2.2602 | 2.2602 | 0.0 | 82.85 Neigh | 0.022444 | 0.022444 | 0.022444 | 0.0 | 0.82 Comm | 0.099767 | 0.099767 | 0.099767 | 0.0 | 3.66 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.0037177 | 0.0037177 | 0.0037177 | 0.0 | 0.14 Other | | 0.3416 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 Neighbor list builds = 17 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629084 -16.642928 -16.642928 109.82384 -6.3645233 -1.126767 336.96281 -16.642928 0 629100 -16.644138 -16.644138 2.1393161 4.8115609 8.5427899 -6.9364024 -16.644138 0 629200 -16.644338 -16.644338 -1.3006395 -3.5043963 1.6243447 -2.021867 -16.644338 0 629300 -16.644341 -16.644341 0.14923751 0.27134874 0.065468852 0.11089493 -16.644341 0 629400 -16.644341 -16.644341 -0.00039715621 0.00097022322 -0.00357313 0.0014114381 -16.644341 0 629440 -16.644341 -16.644341 -0.00013149115 -0.0001299411 -0.00012988709 -0.00013464526 -16.644341 0 Loop time of 1.23789 on 1 procs for 356 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 = -16.6429279887 -16.6443408551 -16.6443408551 Force two-norm initial, final = 0.210421 1.6219e-07 Force max component initial, final = 0.198779 7.94273e-08 Final line search alpha, max atom move = 1 7.94273e-08 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95266 | 0.95266 | 0.95266 | 0.0 | 76.96 Neigh | 0.039837 | 0.039837 | 0.039837 | 0.0 | 3.22 Comm | 0.061897 | 0.061897 | 0.061897 | 0.0 | 5.00 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.03 Other | | 0.183 | | | 14.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 Neighbor list builds = 21 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 : 629440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629440 -16.643503 -16.643503 7.4852998 1.7835588 -2.7633106 23.435651 -16.643503 0 629500 -16.64351 -16.64351 -0.33676781 0.038980886 0.65744466 -1.706729 -16.64351 0 629600 -16.64351 -16.64351 0.17477825 0.18770177 0.2020692 0.1345638 -16.64351 0 629700 -16.64351 -16.64351 -0.08270174 -0.099925377 -0.066979983 -0.081199859 -16.64351 0 629800 -16.64351 -16.64351 -0.017060934 -0.017525404 -0.017014899 -0.016642498 -16.64351 0 629900 -16.64351 -16.64351 -0.00025829771 0.0019387372 0.0027863709 -0.0055000012 -16.64351 0 630000 -16.64351 -16.64351 0.00020332447 0.00021618156 0.00023168518 0.00016210667 -16.64351 0 630100 -16.64351 -16.64351 7.5968667e-06 -2.1639787e-05 -1.9570277e-05 6.4000664e-05 -16.64351 0 630154 -16.64351 -16.64351 8.3898622e-07 8.1084656e-07 8.8064158e-07 8.2547051e-07 -16.64351 0 Loop time of 2.38377 on 1 procs for 714 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 = -16.6435025088 -16.6435102781 -16.6435102781 Force two-norm initial, final = 0.0147494 2.30112e-09 Force max component initial, final = 0.0138329 5.19825e-10 Final line search alpha, max atom move = 0.5 2.59912e-10 Iterations, force evaluations = 714 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9734 | 1.9734 | 1.9734 | 0.0 | 82.79 Neigh | 0.0027759 | 0.0027759 | 0.0027759 | 0.0 | 0.12 Comm | 0.073217 | 0.073217 | 0.073217 | 0.0 | 3.07 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.01 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.04 Other | | 0.3333 | | | 13.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 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 : 630154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630154 -16.632905 -16.632905 95.483134 -10.570936 -0.33050256 297.35084 -16.632905 0 630200 -16.633967 -16.633967 -12.066598 -1.0547182 -23.38706 -11.758015 -16.633967 0 630300 -16.634002 -16.634002 -0.32769862 -0.21329085 -0.52710428 -0.24270073 -16.634002 0 630400 -16.634002 -16.634002 0.0036128263 -0.0017761952 -0.025054299 0.037668973 -16.634002 0 630500 -16.634002 -16.634002 0.00030310401 -0.00070120489 0.0024064058 -0.00079588885 -16.634002 0 630600 -16.634002 -16.634002 -0.00025040979 -0.00029187782 -0.00058990565 0.0001305541 -16.634002 0 630700 -16.634002 -16.634002 -8.4788386e-06 -7.2090679e-06 -1.0438017e-06 -1.7183646e-05 -16.634002 0 630800 -16.634002 -16.634002 -7.4314136e-09 5.527968e-08 1.4611518e-08 -9.2185438e-08 -16.634002 0 630900 -16.634002 -16.634002 2.6070303e-10 3.8108119e-09 -7.5158235e-10 -2.2771204e-09 -16.634002 0 630903 -16.634002 -16.634002 2.5657684e-09 4.733525e-09 -6.45369e-10 3.609149e-09 -16.634002 0 Loop time of 2.48528 on 1 procs for 749 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 = -16.6329049222 -16.6340021874 -16.6340021874 Force two-norm initial, final = 0.185522 3.59298e-12 Force max component initial, final = 0.175519 2.79571e-12 Final line search alpha, max atom move = 1 2.79571e-12 Iterations, force evaluations = 749 1497 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0063 | 2.0063 | 2.0063 | 0.0 | 80.73 Neigh | 0.047406 | 0.047406 | 0.047406 | 0.0 | 1.91 Comm | 0.13716 | 0.13716 | 0.13716 | 0.0 | 5.52 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.01 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.04 Other | | 0.2933 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 13 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 : 630903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630903 -16.625173 -16.625173 79.944299 -13.650303 0.50319891 252.98 -16.625173 0 631000 -16.625971 -16.625971 1.9523379 -0.59470761 7.8321923 -1.3804709 -16.625971 0 631100 -16.625977 -16.625977 0.61496696 1.2940668 -0.045882509 0.59671656 -16.625977 0 631200 -16.625977 -16.625977 0.092148247 -0.038404885 0.63547113 -0.3206215 -16.625977 0 631300 -16.625977 -16.625977 -0.00337225 -0.0045260469 -0.0016838364 -0.0039068669 -16.625977 0 631400 -16.625977 -16.625977 -1.8342496e-05 -9.1516097e-05 0.00015147173 -0.00011498312 -16.625977 0 631458 -16.625977 -16.625977 1.1823698e-06 1.6145884e-07 4.5665323e-06 -1.1808816e-06 -16.625977 0 Loop time of 1.99374 on 1 procs for 555 steps with 116 atoms 46.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6251729267 -16.625976899 -16.625976899 Force two-norm initial, final = 0.157875 5.1969e-09 Force max component initial, final = 0.149405 2.69799e-09 Final line search alpha, max atom move = 1 2.69799e-09 Iterations, force evaluations = 555 1109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6667 | 1.6667 | 1.6667 | 0.0 | 83.60 Neigh | 0.028132 | 0.028132 | 0.028132 | 0.0 | 1.41 Comm | 0.080155 | 0.080155 | 0.080155 | 0.0 | 4.02 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.01 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.03 Other | | 0.2179 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631458 -16.618809 -16.618809 64.967919 -14.871574 0.30279359 209.47254 -16.618809 0 631500 -16.619344 -16.619344 0.92130133 0.86941909 1.3828562 0.51162872 -16.619344 0 631600 -16.619367 -16.619367 -0.081518649 -0.17327529 -0.0098754781 -0.061405183 -16.619367 0 631700 -16.619367 -16.619367 0.070206816 -0.016345701 0.105899 0.12106715 -16.619367 0 631800 -16.619367 -16.619367 -0.00031862232 0.0010874812 0.0051088743 -0.0071522224 -16.619367 0 631825 -16.619367 -16.619367 7.0471784e-05 0.00010530922 -2.922602e-05 0.00013533215 -16.619367 0 Loop time of 1.06405 on 1 procs for 367 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.618808853 -16.619366711 -16.619366711 Force two-norm initial, final = 0.130775 4.96469e-07 Force max component initial, final = 0.123766 1.09119e-07 Final line search alpha, max atom move = 0.5 5.45594e-08 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89919 | 0.89919 | 0.89919 | 0.0 | 84.51 Neigh | 0.016209 | 0.016209 | 0.016209 | 0.0 | 1.52 Comm | 0.036235 | 0.036235 | 0.036235 | 0.0 | 3.41 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.04 Other | | 0.1119 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631825 -16.61374 -16.61374 51.858644 -13.395534 1.4236132 167.54785 -16.61374 0 631900 -16.6141 -16.6141 -0.80988332 -2.4922592 -0.036893199 0.099502448 -16.6141 0 632000 -16.614102 -16.614102 0.040637209 0.065944255 0.026099131 0.02986824 -16.614102 0 632100 -16.614102 -16.614102 0.0025829772 0.010597689 0.0097865118 -0.01263527 -16.614102 0 632180 -16.614102 -16.614102 -4.1920872e-07 -1.0826923e-05 8.5705154e-07 8.7122452e-06 -16.614102 0 Loop time of 1.26203 on 1 procs for 355 steps with 116 atoms 47.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6137401896 -16.6141017998 -16.6141017998 Force two-norm initial, final = 0.104614 3.46486e-08 Force max component initial, final = 0.0990327 8.04065e-09 Final line search alpha, max atom move = 0.5 4.02032e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0534 | 1.0534 | 1.0534 | 0.0 | 83.47 Neigh | 0.026506 | 0.026506 | 0.026506 | 0.0 | 2.10 Comm | 0.043756 | 0.043756 | 0.043756 | 0.0 | 3.47 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.03 Other | | 0.1378 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632180 -16.609894 -16.609894 39.518301 -9.982636 1.1542418 127.3833 -16.609894 0 632200 -16.610078 -16.610078 0.41601692 2.9980322 -2.4576177 0.70763619 -16.610078 0 632300 -16.610105 -16.610105 -0.042238461 0.23482873 -0.23443819 -0.12710592 -16.610105 0 632400 -16.610105 -16.610105 0.023685826 0.15655018 0.18254486 -0.26803757 -16.610105 0 632500 -16.610105 -16.610105 0.0057380762 -0.00083611936 0.010846833 0.0072035147 -16.610105 0 632600 -16.610105 -16.610105 0.00091174173 0.00054224228 0.0010372315 0.0011557514 -16.610105 0 632700 -16.610105 -16.610105 0.00012749919 1.9962288e-05 0.00013446512 0.00022807015 -16.610105 0 632800 -16.610105 -16.610105 1.2645235e-07 -1.2148022e-07 1.1273544e-07 3.8810183e-07 -16.610105 0 632900 -16.610105 -16.610105 -4.225768e-08 4.6382513e-08 -1.4953859e-07 -2.3616963e-08 -16.610105 0 632926 -16.610105 -16.610105 -2.180269e-08 -5.3857375e-08 -2.9690686e-08 1.8139991e-08 -16.610105 0 Loop time of 2.5549 on 1 procs for 746 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.609893521 -16.6101051533 -16.6101051533 Force two-norm initial, final = 0.0794826 3.8076e-11 Force max component initial, final = 0.075316 3.18518e-11 Final line search alpha, max atom move = 1 3.18518e-11 Iterations, force evaluations = 746 1491 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1383 | 2.1383 | 2.1383 | 0.0 | 83.69 Neigh | 0.014405 | 0.014405 | 0.014405 | 0.0 | 0.56 Comm | 0.077145 | 0.077145 | 0.077145 | 0.0 | 3.02 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.03 Other | | 0.324 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 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 : 632926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632926 -16.607213 -16.607213 26.259557 -8.6450739 0.085897165 87.337847 -16.607213 0 633000 -16.607315 -16.607315 -0.16014405 0.036819855 0.13826695 -0.65551896 -16.607315 0 633100 -16.607316 -16.607316 0.052887803 0.28988638 -0.15485321 0.02363024 -16.607316 0 633200 -16.607316 -16.607316 -0.0018618472 -0.0011551227 -0.0042069221 -0.00022349677 -16.607316 0 633300 -16.607316 -16.607316 -0.0010051603 -0.0012117661 -9.7290504e-05 -0.0017064242 -16.607316 0 633400 -16.607316 -16.607316 5.1021731e-05 8.0266715e-05 0.0001304742 -5.7675719e-05 -16.607316 0 633500 -16.607316 -16.607316 2.8303159e-07 4.4883114e-07 -9.3190395e-08 4.9345402e-07 -16.607316 0 633560 -16.607316 -16.607316 -8.9471935e-10 -1.6276223e-09 2.1827392e-09 -3.239275e-09 -16.607316 0 Loop time of 1.82761 on 1 procs for 634 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6072134957 -16.6073160305 -16.6073160305 Force two-norm initial, final = 0.05462 3.36241e-12 Force max component initial, final = 0.0516515 1.91571e-12 Final line search alpha, max atom move = 1 1.91571e-12 Iterations, force evaluations = 634 1267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5577 | 1.5577 | 1.5577 | 0.0 | 85.23 Neigh | 0.0051079 | 0.0051079 | 0.0051079 | 0.0 | 0.28 Comm | 0.061192 | 0.061192 | 0.061192 | 0.0 | 3.35 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.04 Other | | 0.2027 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 633560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633560 -16.605668 -16.605668 14.925242 -4.6314781 -0.30350098 49.710705 -16.605668 0 633600 -16.605702 -16.605702 -0.57286117 0.33904024 -1.5063086 -0.55131513 -16.605702 0 633700 -16.605703 -16.605703 -0.0083087686 -0.079141584 0.18336385 -0.12914857 -16.605703 0 633800 -16.605703 -16.605703 -0.00098439816 -0.0066103536 -0.0080258353 0.011682994 -16.605703 0 633900 -16.605703 -16.605703 -1.3790813e-05 -5.2883927e-05 -0.00021914646 0.00023065794 -16.605703 0 633928 -16.605703 -16.605703 2.6093552e-06 2.622065e-06 2.102688e-06 3.1033126e-06 -16.605703 0 Loop time of 1.10427 on 1 procs for 368 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6056682901 -16.6057026424 -16.6057026424 Force two-norm initial, final = 0.0311053 6.73527e-08 Force max component initial, final = 0.0294038 1.37005e-08 Final line search alpha, max atom move = 0.5 6.85026e-09 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9389 | 0.9389 | 0.9389 | 0.0 | 85.02 Neigh | 0.0069449 | 0.0069449 | 0.0069449 | 0.0 | 0.63 Comm | 0.079132 | 0.079132 | 0.079132 | 0.0 | 7.17 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.04 Other | | 0.07875 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633928 -16.605228 -16.605228 4.9899835 0.23846722 -0.42788542 15.159369 -16.605228 0 634000 -16.605231 -16.605231 0.0027117283 0.01293873 -0.029627445 0.0248239 -16.605231 0 634100 -16.605231 -16.605231 -0.0018242501 -0.0015601106 -0.0035653718 -0.00034726788 -16.605231 0 634200 -16.605231 -16.605231 1.9323517e-05 4.9581951e-05 0.00017759193 -0.00016920333 -16.605231 0 634300 -16.605231 -16.605231 8.0439758e-08 1.1455645e-07 1.1804017e-07 8.7226485e-09 -16.605231 0 634400 -16.605231 -16.605231 -1.058254e-08 -3.7491656e-08 3.9369052e-08 -3.3625017e-08 -16.605231 0 634500 -16.605231 -16.605231 2.7575434e-08 1.1020301e-07 4.0898938e-09 -3.1566602e-08 -16.605231 0 634600 -16.605231 -16.605231 4.1565006e-08 6.1112746e-08 3.6859964e-08 2.6722308e-08 -16.605231 0 634626 -16.605231 -16.605231 -2.0296642e-08 -3.0246664e-08 -9.6401727e-09 -2.1003089e-08 -16.605231 0 Loop time of 2.51681 on 1 procs for 698 steps with 116 atoms 46.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6052277711 -16.6052308616 -16.6052308616 Force two-norm initial, final = 0.0094175 2.29705e-11 Force max component initial, final = 0.0089676 1.78931e-11 Final line search alpha, max atom move = 1 1.78931e-11 Iterations, force evaluations = 698 1395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2078 | 2.2078 | 2.2078 | 0.0 | 87.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1297 | 0.1297 | 0.1297 | 0.0 | 5.15 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.03 Other | | 0.1782 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 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 : 634626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634626 -16.605882 -16.605882 -6.1981262 1.7444279 -0.097405567 -20.241401 -16.605882 0 634700 -16.605887 -16.605887 -0.086912726 -0.14858858 0.014539735 -0.12668934 -16.605887 0 634800 -16.605887 -16.605887 0.002445565 0.0018309112 0.0026699707 0.0028358132 -16.605887 0 634868 -16.605887 -16.605887 6.8582385e-05 9.2544854e-05 3.7695717e-05 7.5506585e-05 -16.605887 0 Loop time of 0.805849 on 1 procs for 242 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 = -16.6058815476 -16.6058872661 -16.6058872661 Force two-norm initial, final = 0.0126287 1.37157e-07 Force max component initial, final = 0.0119743 5.47447e-08 Final line search alpha, max atom move = 1 5.47447e-08 Iterations, force evaluations = 242 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66448 | 0.66448 | 0.66448 | 0.0 | 82.46 Neigh | 0.001967 | 0.001967 | 0.001967 | 0.0 | 0.24 Comm | 0.030356 | 0.030356 | 0.030356 | 0.0 | 3.77 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.03 Other | | 0.1087 | | | 13.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634868 -16.607638 -16.607638 -16.707417 4.6888103 -0.99052055 -53.82054 -16.607638 0 634900 -16.607676 -16.607676 -0.32982906 2.9559778 -3.4922838 -0.45318111 -16.607676 0 635000 -16.60768 -16.60768 -0.80169824 -2.4827811 -0.52784838 0.60553478 -16.60768 0 635100 -16.60768 -16.60768 0.20240484 0.38316499 0.4081548 -0.18410528 -16.60768 0 635200 -16.60768 -16.60768 -0.007363476 0.082668458 -0.13250568 0.027746795 -16.60768 0 635300 -16.60768 -16.60768 0.017050658 0.029643293 0.013065422 0.0084432595 -16.60768 0 635400 -16.60768 -16.60768 0.00045229139 0.00091443864 0.0004226297 1.9805828e-05 -16.60768 0 635500 -16.60768 -16.60768 0.00025068619 0.0003794968 0.00041275381 -4.0192045e-05 -16.60768 0 635582 -16.60768 -16.60768 8.1699119e-08 -4.6437574e-08 4.1862981e-07 -1.2709488e-07 -16.60768 0 Loop time of 2.38624 on 1 procs for 714 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 = -16.6076383624 -16.6076803392 -16.6076803392 Force two-norm initial, final = 0.0336278 1.02229e-08 Force max component initial, final = 0.0318375 1.87106e-09 Final line search alpha, max atom move = 0.5 9.35532e-10 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1344 | 2.1344 | 2.1344 | 0.0 | 89.45 Neigh | 0.0060778 | 0.0060778 | 0.0060778 | 0.0 | 0.25 Comm | 0.057233 | 0.057233 | 0.057233 | 0.0 | 2.40 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.03 Other | | 0.1874 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635582 -16.610541 -16.610541 -26.473046 7.5086413 0.15867546 -87.086456 -16.610541 0 635600 -16.610635 -16.610635 10.816722 11.010557 0.29822621 21.141382 -16.610635 0 635700 -16.610651 -16.610651 -0.87614232 -1.2636006 1.3829466 -2.747773 -16.610651 0 635800 -16.610652 -16.610652 -0.20486321 -0.26287339 0.082966053 -0.4346823 -16.610652 0 635900 -16.610653 -16.610653 -0.16708966 -0.11794224 -0.14145792 -0.24186883 -16.610653 0 636000 -16.610653 -16.610653 -0.0016962248 0.0050915495 -0.0093131328 -0.00086709126 -16.610653 0 636028 -16.610653 -16.610653 6.9649366e-06 -8.1860102e-06 -5.127849e-06 3.4208669e-05 -16.610653 0 Loop time of 1.50146 on 1 procs for 446 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 = -16.6105408788 -16.6106525311 -16.6106525311 Force two-norm initial, final = 0.0543974 1.40518e-07 Force max component initial, final = 0.0515102 2.44733e-08 Final line search alpha, max atom move = 0.5 1.22367e-08 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2436 | 1.2436 | 1.2436 | 0.0 | 82.83 Neigh | 0.050403 | 0.050403 | 0.050403 | 0.0 | 3.36 Comm | 0.063116 | 0.063116 | 0.063116 | 0.0 | 4.20 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.04 Other | | 0.1437 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 636028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636028 -16.614626 -16.614626 -38.258773 8.917422 -2.0487421 -121.645 -16.614626 0 636100 -16.614843 -16.614843 0.15776649 3.1600046 -1.6664794 -1.0202257 -16.614843 0 636200 -16.614845 -16.614845 -0.10924102 -0.078710306 -0.11024637 -0.13876639 -16.614845 0 636300 -16.614845 -16.614845 -0.046016678 -0.037955456 -0.028317578 -0.071777 -16.614845 0 636400 -16.614845 -16.614845 3.7951514e-05 -0.0093112386 0.0061214173 0.0033036759 -16.614845 0 636437 -16.614845 -16.614845 -4.6984581e-05 3.0700453e-05 -0.00010220669 -6.9447505e-05 -16.614845 0 Loop time of 1.40298 on 1 procs for 409 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 = -16.6146260549 -16.6148446212 -16.6148446212 Force two-norm initial, final = 0.0758506 5.27623e-07 Force max component initial, final = 0.0719381 1.39549e-07 Final line search alpha, max atom move = 0.5 6.97746e-08 Iterations, force evaluations = 409 817 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1368 | 1.1368 | 1.1368 | 0.0 | 81.03 Neigh | 0.048544 | 0.048544 | 0.048544 | 0.0 | 3.46 Comm | 0.09071 | 0.09071 | 0.09071 | 0.0 | 6.47 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.016147 | 0.016147 | 0.016147 | 0.0 | 1.15 Other | | 0.1107 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 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 : 636437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636437 -16.619954 -16.619954 -47.822741 11.384661 -1.0630656 -153.78982 -16.619954 0 636500 -16.620306 -16.620306 -1.0469612 1.881211 -3.5792459 -1.4428487 -16.620306 0 636600 -16.620312 -16.620312 -0.23812445 -0.41997851 0.14042197 -0.43481682 -16.620312 0 636700 -16.620312 -16.620312 -0.048061067 -0.28378835 0.23553575 -0.095930599 -16.620312 0 636800 -16.620312 -16.620312 0.25123024 0.25400329 0.13769417 0.36199326 -16.620312 0 636900 -16.620312 -16.620312 0.13000783 0.14350787 0.19583696 0.050678675 -16.620312 0 637000 -16.620312 -16.620312 0.011033562 0.032045912 0.0097315911 -0.0086768156 -16.620312 0 637100 -16.620312 -16.620312 0.0047306992 0.0054859483 0.0099252573 -0.0012191081 -16.620312 0 637150 -16.620312 -16.620312 9.6444486e-05 5.3268944e-05 7.520842e-05 0.00016085609 -16.620312 0 Loop time of 2.51261 on 1 procs for 713 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 = -16.6199539029 -16.6203122865 -16.6203122865 Force two-norm initial, final = 0.0959535 1.14489e-06 Force max component initial, final = 0.0909245 2.59879e-07 Final line search alpha, max atom move = 0.5 1.29939e-07 Iterations, force evaluations = 713 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1163 | 2.1163 | 2.1163 | 0.0 | 84.23 Neigh | 0.077076 | 0.077076 | 0.077076 | 0.0 | 3.07 Comm | 0.12981 | 0.12981 | 0.12981 | 0.0 | 5.17 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.04 Other | | 0.1883 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62907 ave 62907 max 62907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62907 Ave neighs/atom = 542.302 Neighbor list builds = 22 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 : 637150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637150 -16.626597 -16.626597 -58.407936 11.497384 -0.37809543 -186.3431 -16.626597 0 637200 -16.627106 -16.627106 -0.025696806 -1.1648073 -5.4980655 6.5857824 -16.627106 0 637300 -16.627134 -16.627134 -0.38926868 -0.21887763 -0.53949226 -0.40943614 -16.627134 0 637400 -16.627134 -16.627134 -0.036754943 -0.047059592 -0.039665456 -0.02353978 -16.627134 0 637500 -16.627134 -16.627134 -0.0015171914 -0.00053742211 0.0022366515 -0.0062508036 -16.627134 0 637600 -16.627134 -16.627134 -0.00028929454 -0.00063093707 -3.903361e-05 -0.00019791295 -16.627134 0 637700 -16.627134 -16.627134 -2.6683152e-06 -5.5585496e-06 2.2312534e-06 -4.6776495e-06 -16.627134 0 637800 -16.627134 -16.627134 -2.5641386e-08 1.5697942e-07 -1.926552e-07 -4.1248376e-08 -16.627134 0 637900 -16.627134 -16.627134 5.0821504e-10 5.6416815e-10 7.1092426e-10 2.4955271e-10 -16.627134 0 637920 -16.627134 -16.627134 3.1207242e-10 3.0651262e-10 4.9211589e-11 5.8049306e-10 -16.627134 0 Loop time of 2.55018 on 1 procs for 770 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 = -16.6265973077 -16.627134202 -16.627134202 Force two-norm initial, final = 0.116209 6.08937e-13 Force max component initial, final = 0.110135 3.43091e-13 Final line search alpha, max atom move = 1 3.43091e-13 Iterations, force evaluations = 770 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1639 | 2.1639 | 2.1639 | 0.0 | 84.85 Neigh | 0.047654 | 0.047654 | 0.047654 | 0.0 | 1.87 Comm | 0.10296 | 0.10296 | 0.10296 | 0.0 | 4.04 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.013107 | 0.013107 | 0.013107 | 0.0 | 0.51 Other | | 0.2224 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62908 ave 62908 max 62908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62908 Ave neighs/atom = 542.31 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 : 637920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637920 -16.634633 -16.634633 -68.827671 11.320492 -0.1383629 -217.66514 -16.634633 0 638000 -16.635379 -16.635379 -6.2639125 -5.498419 -0.94734872 -12.34597 -16.635379 0 638100 -16.635384 -16.635384 -0.77141157 -1.2167634 -0.19377121 -0.90370007 -16.635384 0 638200 -16.635384 -16.635384 -0.095141242 -0.12582513 -0.10656307 -0.053035535 -16.635384 0 638300 -16.635384 -16.635384 -0.0055861295 0.0054689768 -0.0051804163 -0.017046949 -16.635384 0 638400 -16.635384 -16.635384 0.0029427659 0.0021661655 0.0026529979 0.0040091342 -16.635384 0 638500 -16.635384 -16.635384 -0.00051845572 -0.00071184001 -0.00046308984 -0.0003804373 -16.635384 0 638541 -16.635384 -16.635384 6.1695226e-06 0.00013477685 4.1543161e-05 -0.00015781145 -16.635384 0 Loop time of 2.08122 on 1 procs for 621 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 = -16.6346330699 -16.6353837252 -16.6353837252 Force two-norm initial, final = 0.135766 1.37001e-07 Force max component initial, final = 0.128597 9.3236e-08 Final line search alpha, max atom move = 1 9.3236e-08 Iterations, force evaluations = 621 1241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7856 | 1.7856 | 1.7856 | 0.0 | 85.79 Neigh | 0.046335 | 0.046335 | 0.046335 | 0.0 | 2.23 Comm | 0.053346 | 0.053346 | 0.053346 | 0.0 | 2.56 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.020787 | 0.020787 | 0.020787 | 0.0 | 1.00 Other | | 0.175 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62909 ave 62909 max 62909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62909 Ave neighs/atom = 542.319 Neighbor list builds = 25 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 : 638541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638541 -16.644122 -16.644122 -79.830574 8.4769678 0.1649198 -248.13361 -16.644122 0 638600 -16.645091 -16.645091 -2.9914958 -4.8496194 -2.9364499 -1.1884182 -16.645091 0 638700 -16.64512 -16.64512 0.17182993 0.24465183 0.4315425 -0.16070452 -16.64512 0 638800 -16.64512 -16.64512 0.10716582 0.068991393 0.079126878 0.17337919 -16.64512 0 638899 -16.64512 -16.64512 1.1403929e-06 2.0331054e-06 6.3709863e-07 7.5097453e-07 -16.64512 0 Loop time of 1.26573 on 1 procs for 358 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 = -16.6441220965 -16.6451199385 -16.6451199385 Force two-norm initial, final = 0.154756 6.57449e-08 Force max component initial, final = 0.146531 1.39035e-08 Final line search alpha, max atom move = 0.5 6.95175e-09 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0634 | 1.0634 | 1.0634 | 0.0 | 84.02 Neigh | 0.058876 | 0.058876 | 0.058876 | 0.0 | 4.65 Comm | 0.024488 | 0.024488 | 0.024488 | 0.0 | 1.93 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.03 Other | | 0.1185 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 Neighbor list builds = 25 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638899 -16.65509 -16.65509 -90.841037 3.9188493 1.5287949 -277.97076 -16.65509 0 638900 -16.65515 -16.65515 47.231061 64.489089 61.980352 15.223742 -16.65515 0 639000 -16.656357 -16.656357 -0.63119438 -4.2414006 1.6029437 0.74487376 -16.656357 0 639100 -16.656358 -16.656358 0.50920104 -0.1784212 -0.084597163 1.7906215 -16.656358 0 639200 -16.656358 -16.656358 0.13632429 -0.14983695 0.48089051 0.077919298 -16.656358 0 639300 -16.656358 -16.656358 -0.021485955 -0.0099402115 -0.03650986 -0.018007794 -16.656358 0 639400 -16.656358 -16.656358 -0.0025025044 -0.0010204714 -0.0042438443 -0.0022431974 -16.656358 0 639500 -16.656358 -16.656358 -0.0019183824 -0.0010131503 -0.0026681832 -0.0020738136 -16.656358 0 639600 -16.656358 -16.656358 -7.6777169e-05 -0.00014612875 0.00013257226 -0.00021677501 -16.656358 0 639605 -16.656358 -16.656358 -1.3172932e-07 -3.1360538e-06 7.7040311e-07 1.9704627e-06 -16.656358 0 Loop time of 2.43061 on 1 procs for 706 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 = -16.6550899954 -16.6563579159 -16.6563579159 Force two-norm initial, final = 0.173295 6.49603e-08 Force max component initial, final = 0.164065 1.49927e-08 Final line search alpha, max atom move = 0.5 7.49634e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0163 | 2.0163 | 2.0163 | 0.0 | 82.96 Neigh | 0.067564 | 0.067564 | 0.067564 | 0.0 | 2.78 Comm | 0.087528 | 0.087528 | 0.087528 | 0.0 | 3.60 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.03 Other | | 0.2582 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 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 : 639605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639605 -16.667474 -16.667474 -98.882539 -2.2801244 3.9268477 -298.29434 -16.667474 0 639700 -16.668982 -16.668982 1.6400124 1.5879906 1.7321791 1.5998677 -16.668982 0 639800 -16.668988 -16.668988 -0.32104986 -0.43086408 -0.2645666 -0.26771889 -16.668988 0 639900 -16.668988 -16.668988 -0.0005495693 -0.0034231645 -0.0039517532 0.0057262098 -16.668988 0 639964 -16.668988 -16.668988 -8.8154841e-06 -4.0746101e-05 -4.6382668e-05 6.0682316e-05 -16.668988 0 Loop time of 1.32329 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 = -16.6674736141 -16.6689878928 -16.6689878928 Force two-norm initial, final = 0.186308 2.63682e-07 Force max component initial, final = 0.175958 5.7722e-08 Final line search alpha, max atom move = 0.5 2.8861e-08 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1348 | 1.1348 | 1.1348 | 0.0 | 85.76 Neigh | 0.064494 | 0.064494 | 0.064494 | 0.0 | 4.87 Comm | 0.0353 | 0.0353 | 0.0353 | 0.0 | 2.67 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.03 Other | | 0.08818 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 Neighbor list builds = 33 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 : 639964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639964 -16.680993 -16.680993 -105.76186 -12.510979 7.5483801 -312.32297 -16.680993 0 640000 -16.682604 -16.682604 3.497089 3.7354604 -5.7061091 12.461916 -16.682604 0 640100 -16.682692 -16.682692 2.0470598 2.2986404 1.8570311 1.985508 -16.682692 0 640200 -16.682692 -16.682692 -0.048532266 -0.099257156 0.024142782 -0.070482423 -16.682692 0 640300 -16.682692 -16.682692 0.0020848605 0.0059688746 -0.00022780577 0.00051351254 -16.682692 0 640319 -16.682692 -16.682692 -1.9569648e-07 2.1174137e-06 3.4859972e-05 -3.7564475e-05 -16.682692 0 Loop time of 1.30089 on 1 procs for 355 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 = -16.6809927644 -16.6826923099 -16.6826923099 Force two-norm initial, final = 0.195461 3.64763e-07 Force max component initial, final = 0.18412 6.60748e-08 Final line search alpha, max atom move = 0.5 3.30374e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0464 | 1.0464 | 1.0464 | 0.0 | 80.44 Neigh | 0.096129 | 0.096129 | 0.096129 | 0.0 | 7.39 Comm | 0.04195 | 0.04195 | 0.04195 | 0.0 | 3.22 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.03 Other | | 0.1159 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63114 ave 63114 max 63114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63114 Ave neighs/atom = 544.086 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 : 640319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640319 -16.695082 -16.695082 -108.58213 -24.775464 12.691548 -313.66247 -16.695082 0 640400 -16.696808 -16.696808 -33.178848 -11.675404 -31.795813 -56.065328 -16.696808 0 640500 -16.696817 -16.696817 -0.33248156 -1.2888252 -0.84330107 1.1346816 -16.696817 0 640600 -16.696818 -16.696818 -0.01766202 -0.14798681 -0.16959461 0.26459536 -16.696818 0 640700 -16.696818 -16.696818 -9.6108958e-05 -0.0030167565 0.001308988 0.0014194415 -16.696818 0 640708 -16.696818 -16.696818 -2.9337815e-05 -1.8043635e-05 -0.00010563757 3.5667757e-05 -16.696818 0 Loop time of 1.33317 on 1 procs for 389 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 = -16.6950820615 -16.6968176829 -16.6968176829 Force two-norm initial, final = 0.196937 1.12236e-06 Force max component initial, final = 0.184792 2.40304e-07 Final line search alpha, max atom move = 1 2.40304e-07 Iterations, force evaluations = 389 777 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0323 | 1.0323 | 1.0323 | 0.0 | 77.43 Neigh | 0.059863 | 0.059863 | 0.059863 | 0.0 | 4.49 Comm | 0.065199 | 0.065199 | 0.065199 | 0.0 | 4.89 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.04 Other | | 0.1752 | | | 13.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 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 : 640708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640708 -16.708717 -16.708717 -101.69187 -40.005273 24.377731 -289.44808 -16.708717 0 640800 -16.710217 -16.710217 5.7164132 11.918846 3.2781367 1.9522566 -16.710217 0 640900 -16.710238 -16.710238 -0.5425859 0.18479786 -0.48337302 -1.3291825 -16.710238 0 641000 -16.710239 -16.710239 -0.038383818 1.063368 -0.48545005 -0.6930694 -16.710239 0 641100 -16.710239 -16.710239 -0.0062788741 0.014879788 -0.024402546 -0.0093138647 -16.710239 0 641189 -16.710239 -16.710239 -0.001869187 -0.0038860265 -0.0029350698 0.0012135353 -16.710239 0 Loop time of 1.73494 on 1 procs for 481 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 = -16.7087168024 -16.7102387857 -16.7102387857 Force two-norm initial, final = 0.183593 3.16785e-06 Force max component initial, final = 0.17042 2.28654e-06 Final line search alpha, max atom move = 1 2.28654e-06 Iterations, force evaluations = 481 961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.331 | 1.331 | 1.331 | 0.0 | 76.72 Neigh | 0.1015 | 0.1015 | 0.1015 | 0.0 | 5.85 Comm | 0.061731 | 0.061731 | 0.061731 | 0.0 | 3.56 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.03 Other | | 0.24 | | | 13.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 Neighbor list builds = 47 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 : 641189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641189 -16.72039 -16.72039 -87.67623 -57.25613 36.679032 -242.45159 -16.72039 0 641200 -16.721209 -16.721209 18.568587 16.348384 22.335587 17.02179 -16.721209 0 641300 -16.721434 -16.721434 -1.5129844 1.7411199 -4.0032671 -2.2768059 -16.721434 0 641400 -16.721434 -16.721434 0.41525391 0.78402072 0.34769473 0.11404629 -16.721434 0 641500 -16.721434 -16.721434 0.043286916 0.017987072 -0.058248411 0.17012209 -16.721434 0 641600 -16.721434 -16.721434 0.0053368911 -0.12477487 0.019157377 0.12162817 -16.721434 0 641700 -16.721434 -16.721434 -2.0558016e-06 3.4056165e-05 -0.0001539683 0.00011374473 -16.721434 0 641721 -16.721434 -16.721434 -3.4070554e-09 -1.0489588e-06 4.7020153e-06 -3.6632776e-06 -16.721434 0 Loop time of 1.80537 on 1 procs for 532 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 = -16.7203902019 -16.7214343517 -16.7214343517 Force two-norm initial, final = 0.157221 1.00512e-08 Force max component initial, final = 0.142669 2.76529e-09 Final line search alpha, max atom move = 0.5 1.38265e-09 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4561 | 1.4561 | 1.4561 | 0.0 | 80.66 Neigh | 0.063775 | 0.063775 | 0.063775 | 0.0 | 3.53 Comm | 0.08803 | 0.08803 | 0.08803 | 0.0 | 4.88 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.03 Other | | 0.1967 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63210 ave 63210 max 63210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63210 Ave neighs/atom = 544.914 Neighbor list builds = 23 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 : 641721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641721 -16.728409 -16.728409 -61.711245 -75.557733 53.560931 -163.13693 -16.728409 0 641800 -16.728872 -16.728872 -0.012807379 3.3444475 -1.6151506 -1.767719 -16.728872 0 641900 -16.728876 -16.728876 0.024705516 -0.3131891 0.41092428 -0.023618631 -16.728876 0 642000 -16.728877 -16.728877 -0.37518474 -0.30662661 -0.31218339 -0.50674421 -16.728877 0 642100 -16.728877 -16.728877 0.0084074717 0.015097504 0.013273448 -0.0031485371 -16.728877 0 642200 -16.728877 -16.728877 0.00012220108 9.7275849e-06 0.00018378121 0.00017309445 -16.728877 0 642300 -16.728877 -16.728877 5.5188073e-06 5.8537469e-06 2.9611684e-06 7.7415066e-06 -16.728877 0 642400 -16.728877 -16.728877 2.8737478e-06 6.864016e-06 -3.2085495e-06 4.9657768e-06 -16.728877 0 642500 -16.728877 -16.728877 1.6188566e-06 1.524793e-06 1.4316215e-06 1.9001551e-06 -16.728877 0 642600 -16.728877 -16.728877 -1.8101193e-09 3.5045597e-09 1.5576051e-08 -2.4510968e-08 -16.728877 0 642700 -16.728877 -16.728877 -6.3581503e-09 -5.8316052e-09 -2.5484045e-09 -1.0694441e-08 -16.728877 0 642703 -16.728877 -16.728877 -2.2032461e-10 4.3434713e-10 -3.701949e-10 -7.2512607e-10 -16.728877 0 Loop time of 3.36323 on 1 procs for 982 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 = -16.7284094332 -16.7288765204 -16.7288765204 Force two-norm initial, final = 0.115953 8.11877e-13 Force max component initial, final = 0.0959545 4.26542e-13 Final line search alpha, max atom move = 1 4.26542e-13 Iterations, force evaluations = 982 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8616 | 2.8616 | 2.8616 | 0.0 | 85.08 Neigh | 0.056159 | 0.056159 | 0.056159 | 0.0 | 1.67 Comm | 0.103 | 0.103 | 0.103 | 0.0 | 3.06 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.01 Modify | 0.0011508 | 0.0011508 | 0.0011508 | 0.0 | 0.03 Other | | 0.3411 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 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 : 642703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642703 -16.731669 -16.731669 -23.348737 -77.969453 70.36461 -62.44137 -16.731669 0 642800 -16.731747 -16.731747 0.12752304 -0.30932198 0.15782079 0.5340703 -16.731747 0 642900 -16.731747 -16.731747 0.038857883 0.23687083 -0.032112909 -0.08818427 -16.731747 0 643000 -16.731747 -16.731747 0.047037889 -0.073997355 0.11724817 0.097862851 -16.731747 0 643100 -16.731747 -16.731747 0.0054201188 0.0051266455 0.0081523904 0.0029813205 -16.731747 0 643200 -16.731747 -16.731747 -0.0023121098 -0.0028777878 -0.0022144482 -0.0018440935 -16.731747 0 643244 -16.731747 -16.731747 0.0015651898 0.00086267625 0.0019494577 0.0018834355 -16.731747 0 Loop time of 1.77458 on 1 procs for 541 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 = -16.7316692589 -16.7317472021 -16.7317472021 Force two-norm initial, final = 0.0732007 1.6907e-06 Force max component initial, final = 0.045847 1.14588e-06 Final line search alpha, max atom move = 1 1.14588e-06 Iterations, force evaluations = 541 1081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4937 | 1.4937 | 1.4937 | 0.0 | 84.17 Neigh | 0.016114 | 0.016114 | 0.016114 | 0.0 | 0.91 Comm | 0.06156 | 0.06156 | 0.06156 | 0.0 | 3.47 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.04 Other | | 0.2025 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 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 : 643244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643244 -16.730407 -16.730407 11.102661 -77.548937 80.769984 30.086935 -16.730407 0 643300 -16.730434 -16.730434 2.8831039 1.3072773 4.083231 3.2588035 -16.730434 0 643400 -16.730434 -16.730434 0.091007207 0.12623603 0.042307278 0.10447831 -16.730434 0 643500 -16.730434 -16.730434 0.026845127 -0.036812807 0.0755705 0.041777688 -16.730434 0 643600 -16.730434 -16.730434 -5.5888516e-05 -0.00093526263 0.00095850749 -0.0001909104 -16.730434 0 643700 -16.730434 -16.730434 5.0688703e-05 0.0001379805 -5.9160459e-05 7.3246074e-05 -16.730434 0 643800 -16.730434 -16.730434 1.0517459e-05 1.2400696e-05 -6.6050515e-06 2.5756734e-05 -16.730434 0 643818 -16.730434 -16.730434 8.7718491e-05 0.00011615219 7.5770729e-05 7.1232549e-05 -16.730434 0 Loop time of 1.94466 on 1 procs for 574 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 = -16.7304072496 -16.7304344102 -16.7304344102 Force two-norm initial, final = 0.068505 1.02626e-07 Force max component initial, final = 0.0474888 6.83138e-08 Final line search alpha, max atom move = 1 6.83138e-08 Iterations, force evaluations = 574 1147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6551 | 1.6551 | 1.6551 | 0.0 | 85.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1102 | 0.1102 | 0.1102 | 0.0 | 5.67 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.04 Other | | 0.1785 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 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 : 643818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643818 -16.726077 -16.726077 36.677308 -70.136825 83.05721 97.111539 -16.726077 0 643900 -16.726233 -16.726233 4.5677814 6.2467407 5.6141221 1.8424814 -16.726233 0 644000 -16.726237 -16.726237 -0.28004789 0.15151444 0.088241802 -1.0798999 -16.726237 0 644100 -16.726237 -16.726237 -0.10543246 0.1808996 -0.32844325 -0.16875373 -16.726237 0 644200 -16.726237 -16.726237 0.00030491939 -0.034079059 -0.046024637 0.081018454 -16.726237 0 644300 -16.726237 -16.726237 0.0039663526 0.0038338969 0.0063471886 0.0017179723 -16.726237 0 644400 -16.726237 -16.726237 -0.0015293557 -0.00055470938 -0.0027213216 -0.0013120362 -16.726237 0 644500 -16.726237 -16.726237 0.0014090242 0.00015606311 0.0019100119 0.0021609974 -16.726237 0 644600 -16.726237 -16.726237 -6.9055426e-07 3.6707869e-05 -3.2480192e-05 -6.29934e-06 -16.726237 0 644700 -16.726237 -16.726237 -8.1607963e-07 -7.7868232e-07 -7.2532308e-07 -9.4423349e-07 -16.726237 0 644787 -16.726237 -16.726237 1.7489413e-08 1.2371935e-08 2.931019e-08 1.0786113e-08 -16.726237 0 Loop time of 2.71034 on 1 procs for 969 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7260765143 -16.7262368314 -16.7262368314 Force two-norm initial, final = 0.0884465 1.992e-11 Force max component initial, final = 0.0570996 1.72329e-11 Final line search alpha, max atom move = 1 1.72329e-11 Iterations, force evaluations = 969 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.292 | 2.292 | 2.292 | 0.0 | 84.57 Neigh | 0.010856 | 0.010856 | 0.010856 | 0.0 | 0.40 Comm | 0.10851 | 0.10851 | 0.10851 | 0.0 | 4.00 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.0011375 | 0.0011375 | 0.0011375 | 0.0 | 0.04 Other | | 0.2976 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644787 -16.720386 -16.720386 52.179555 -56.951836 79.165451 134.32505 -16.720386 0 644800 -16.720611 -16.720611 -4.5321234 -3.710845 -3.1536507 -6.7318744 -16.720611 0 644900 -16.720665 -16.720665 0.50577107 0.66876154 0.52441524 0.32413644 -16.720665 0 645000 -16.720665 -16.720665 0.051777925 0.018851167 0.04258362 0.09389899 -16.720665 0 645100 -16.720665 -16.720665 0.00017607852 0.00097614737 0.0082285724 -0.0086764842 -16.720665 0 645200 -16.720665 -16.720665 0.00011109425 -0.00037284377 0.00092014575 -0.00021401923 -16.720665 0 645300 -16.720665 -16.720665 4.8502985e-05 -0.00066908206 0.00059572713 0.00021886388 -16.720665 0 645400 -16.720665 -16.720665 4.6345988e-07 -9.3875995e-06 -7.5039215e-07 1.1528371e-05 -16.720665 0 645497 -16.720665 -16.720665 -6.5976282e-09 1.1506735e-07 1.2172169e-07 -2.5658192e-07 -16.720665 0 Loop time of 1.52454 on 1 procs for 710 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 = -16.7203863555 -16.720665212 -16.720665212 Force two-norm initial, final = 0.101967 1.15126e-09 Force max component initial, final = 0.0789928 2.86279e-10 Final line search alpha, max atom move = 0.5 1.43139e-10 Iterations, force evaluations = 710 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2905 | 1.2905 | 1.2905 | 0.0 | 84.65 Neigh | 0.025877 | 0.025877 | 0.025877 | 0.0 | 1.70 Comm | 0.048669 | 0.048669 | 0.048669 | 0.0 | 3.19 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.05 Other | | 0.1585 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63210 ave 63210 max 63210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63210 Ave neighs/atom = 544.914 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 : 645497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645497 -16.714616 -16.714616 54.616788 -47.26814 68.454579 142.66393 -16.714616 0 645500 -16.714666 -16.714666 55.995468 21.175241 8.314019 138.49714 -16.714666 0 645600 -16.714916 -16.714916 -0.081174756 1.9352186 -1.7088929 -0.46984999 -16.714916 0 645700 -16.714916 -16.714916 -0.082297497 -0.075116473 -0.10591618 -0.065859838 -16.714916 0 645800 -16.714916 -16.714916 -0.00043263845 -0.0052313938 -0.019560848 0.023494326 -16.714916 0 645894 -16.714916 -16.714916 6.629332e-05 0.00017427084 -4.9620494e-06 2.9571172e-05 -16.714916 0 Loop time of 0.764651 on 1 procs for 397 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7146157066 -16.7149158594 -16.7149158594 Force two-norm initial, final = 0.101843 9.08983e-07 Force max component initial, final = 0.0839154 1.69805e-07 Final line search alpha, max atom move = 0.5 8.49023e-08 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64981 | 0.64981 | 0.64981 | 0.0 | 84.98 Neigh | 0.0072732 | 0.0072732 | 0.0072732 | 0.0 | 0.95 Comm | 0.030999 | 0.030999 | 0.030999 | 0.0 | 4.05 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.06 Other | | 0.07601 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63218 ave 63218 max 63218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63218 Ave neighs/atom = 544.983 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 : 645894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645894 -16.709534 -16.709534 46.398561 -37.574553 53.511405 123.25883 -16.709534 0 645900 -16.709695 -16.709695 7.2927034 -12.754211 38.360937 -3.7286165 -16.709695 0 646000 -16.709768 -16.709768 0.91256334 0.53374966 1.1889639 1.0149765 -16.709768 0 646100 -16.709768 -16.709768 0.0019641357 0.016099423 0.029354159 -0.039561175 -16.709768 0 646200 -16.709768 -16.709768 4.1710274e-06 -7.8213475e-06 4.6098091e-07 1.9873449e-05 -16.709768 0 646225 -16.709768 -16.709768 3.5709712e-06 0.00032664044 -0.00023990545 -7.6022071e-05 -16.709768 0 Loop time of 0.702608 on 1 procs for 331 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 = -16.7095335428 -16.7097679928 -16.7097679928 Force two-norm initial, final = 0.0864972 2.4549e-07 Force max component initial, final = 0.0725188 1.92237e-07 Final line search alpha, max atom move = 1 1.92237e-07 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58786 | 0.58786 | 0.58786 | 0.0 | 83.67 Neigh | 0.009366 | 0.009366 | 0.009366 | 0.0 | 1.33 Comm | 0.022372 | 0.022372 | 0.022372 | 0.0 | 3.18 Output | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.06 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.06 Other | | 0.08219 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646225 -16.705524 -16.705524 36.860854 -26.997224 39.58061 97.999177 -16.705524 0 646300 -16.705669 -16.705669 2.0591213 4.4627204 1.7305536 -0.015910186 -16.705669 0 646400 -16.705672 -16.705672 0.92534334 2.1036612 -0.051373923 0.72374274 -16.705672 0 646500 -16.705673 -16.705673 0.56740111 0.4503297 0.95787682 0.29399682 -16.705673 0 646600 -16.705673 -16.705673 0.071989522 -0.039995992 -0.062142185 0.31810674 -16.705673 0 646629 -16.705673 -16.705673 -0.00027233176 0.0019617253 -0.00061714707 -0.0021615735 -16.705673 0 Loop time of 0.861413 on 1 procs for 404 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 = -16.7055242731 -16.7056726834 -16.7056726834 Force two-norm initial, final = 0.0677107 3.25465e-06 Force max component initial, final = 0.0576693 1.27198e-06 Final line search alpha, max atom move = 1 1.27198e-06 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73207 | 0.73207 | 0.73207 | 0.0 | 84.98 Neigh | 0.010535 | 0.010535 | 0.010535 | 0.0 | 1.22 Comm | 0.031664 | 0.031664 | 0.031664 | 0.0 | 3.68 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.06 Other | | 0.08653 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63202 ave 63202 max 63202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63202 Ave neighs/atom = 544.845 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 : 646629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646629 -16.70283 -16.70283 26.070443 -16.304679 26.727498 67.788511 -16.70283 0 646700 -16.702898 -16.702898 -1.3090841 -1.0822665 -2.634685 -0.21030068 -16.702898 0 646800 -16.702899 -16.702899 0.68958669 0.97210381 0.38169781 0.71495843 -16.702899 0 646900 -16.702899 -16.702899 0.2525358 0.13126496 0.24150886 0.38483358 -16.702899 0 647000 -16.702899 -16.702899 0.068365223 0.045704207 0.11028798 0.049103486 -16.702899 0 647053 -16.702899 -16.702899 0.00010426501 0.00024317983 -0.00080894717 0.00087856236 -16.702899 0 Loop time of 1.3287 on 1 procs for 424 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 = -16.7028297806 -16.7028993596 -16.7028993596 Force two-norm initial, final = 0.0462999 2.43577e-06 Force max component initial, final = 0.0398982 6.17332e-07 Final line search alpha, max atom move = 0.5 3.08666e-07 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0821 | 1.0821 | 1.0821 | 0.0 | 81.44 Neigh | 0.031044 | 0.031044 | 0.031044 | 0.0 | 2.34 Comm | 0.087488 | 0.087488 | 0.087488 | 0.0 | 6.58 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.03 Other | | 0.1275 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647053 -16.701557 -16.701557 11.481085 -8.8853459 11.782061 31.546541 -16.701557 0 647100 -16.701572 -16.701572 -0.086204669 0.45746662 0.56629226 -1.2823729 -16.701572 0 647200 -16.701572 -16.701572 0.15887598 0.30049231 0.24385948 -0.06772384 -16.701572 0 647300 -16.701572 -16.701572 -0.055942567 0.013100626 -0.0058220561 -0.17510627 -16.701572 0 647400 -16.701572 -16.701572 -0.0028098453 -0.0033753143 -0.0077439782 0.0026897565 -16.701572 0 647500 -16.701572 -16.701572 0.00016836865 0.00065065257 0.00059923284 -0.00074477946 -16.701572 0 647600 -16.701572 -16.701572 -0.00022866504 -0.00024428473 -0.00023439409 -0.0002073163 -16.701572 0 647700 -16.701572 -16.701572 2.2036296e-06 1.2808193e-06 1.6080807e-06 3.7219888e-06 -16.701572 0 647800 -16.701572 -16.701572 -3.7506373e-08 -2.6463134e-08 2.4873665e-08 -1.1092965e-07 -16.701572 0 647900 -16.701572 -16.701572 1.2878231e-09 1.1021941e-08 8.5734516e-09 -1.5731923e-08 -16.701572 0 647935 -16.701572 -16.701572 1.0384392e-09 1.2937494e-09 1.8706825e-09 -4.9114427e-11 -16.701572 0 Loop time of 2.47176 on 1 procs for 882 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 = -16.7015566345 -16.7015724996 -16.7015724996 Force two-norm initial, final = 0.0216499 1.38546e-12 Force max component initial, final = 0.0185695 1.10121e-12 Final line search alpha, max atom move = 1 1.10121e-12 Iterations, force evaluations = 882 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1591 | 2.1591 | 2.1591 | 0.0 | 87.35 Neigh | 0.0039279 | 0.0039279 | 0.0039279 | 0.0 | 0.16 Comm | 0.092649 | 0.092649 | 0.092649 | 0.0 | 3.75 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.04 Other | | 0.2149 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647935 -16.701733 -16.701733 -1.6829025 -0.05726272 -1.4097262 -3.5817186 -16.701733 0 648000 -16.701733 -16.701733 -0.0039305583 -0.0091686824 0.009421593 -0.012044585 -16.701733 0 648100 -16.701733 -16.701733 -0.00022202628 0.00078319592 0.00036066234 -0.0018099371 -16.701733 0 648200 -16.701733 -16.701733 -0.0001137108 -1.3773435e-05 -8.6974875e-05 -0.00024038408 -16.701733 0 648250 -16.701733 -16.701733 -2.1300835e-05 -1.2927077e-05 -4.1165295e-05 -9.8101321e-06 -16.701733 0 Loop time of 0.749985 on 1 procs for 315 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 = -16.7017328632 -16.7017330354 -16.7017330354 Force two-norm initial, final = 0.00236651 2.64361e-08 Force max component initial, final = 0.00210846 2.42327e-08 Final line search alpha, max atom move = 1 2.42327e-08 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64206 | 0.64206 | 0.64206 | 0.0 | 85.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020411 | 0.020411 | 0.020411 | 0.0 | 2.72 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.05 Other | | 0.0871 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 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 : 648250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648250 -16.703352 -16.703352 -14.722494 8.6181783 -14.331429 -38.45423 -16.703352 0 648300 -16.703375 -16.703375 -0.1710356 -0.25544439 -0.082108103 -0.17555431 -16.703375 0 648400 -16.703375 -16.703375 -0.06011734 -0.027145868 -0.23163134 0.078425193 -16.703375 0 648500 -16.703375 -16.703375 -0.023376097 -0.020205039 0.0059110898 -0.05583434 -16.703375 0 648600 -16.703375 -16.703375 -0.00085957782 -0.00046224643 -0.00093178026 -0.0011847068 -16.703375 0 648700 -16.703375 -16.703375 -5.507517e-07 3.1835922e-06 -1.9422512e-06 -2.8935961e-06 -16.703375 0 648800 -16.703375 -16.703375 1.5550892e-07 7.7072182e-08 2.4833535e-07 1.4111922e-07 -16.703375 0 648833 -16.703375 -16.703375 3.3293864e-11 2.9429887e-09 3.5068436e-09 -6.3499507e-09 -16.703375 0 Loop time of 1.10529 on 1 procs for 583 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 = -16.7033522854 -16.7033751828 -16.7033751828 Force two-norm initial, final = 0.0259864 7.58373e-12 Force max component initial, final = 0.0226367 3.73804e-12 Final line search alpha, max atom move = 1 3.73804e-12 Iterations, force evaluations = 583 1165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92224 | 0.92224 | 0.92224 | 0.0 | 83.44 Neigh | 0.0053451 | 0.0053451 | 0.0053451 | 0.0 | 0.48 Comm | 0.049532 | 0.049532 | 0.049532 | 0.0 | 4.48 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.06 Other | | 0.1273 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 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 : 648833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648833 -16.706368 -16.706368 -26.215875 18.497223 -26.922822 -70.222027 -16.706368 0 648900 -16.706446 -16.706446 -4.5039532 -4.6727187 -6.5243043 -2.3148365 -16.706446 0 649000 -16.706447 -16.706447 0.032471725 0.15930552 0.17626879 -0.23815914 -16.706447 0 649100 -16.706447 -16.706447 -1.7675306e-05 -8.3953968e-06 -1.5406838e-06 -4.3089837e-05 -16.706447 0 649200 -16.706447 -16.706447 -2.1881841e-08 -1.864829e-08 -1.2229636e-08 -3.4767597e-08 -16.706447 0 649204 -16.706447 -16.706447 2.6586919e-09 -1.1918496e-07 1.2498822e-07 2.172819e-09 -16.706447 0 Loop time of 1.16512 on 1 procs for 371 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 = -16.7063677382 -16.706446954 -16.706446954 Force two-norm initial, final = 0.0480075 2.30018e-10 Force max component initial, final = 0.0413345 7.35634e-11 Final line search alpha, max atom move = 0.5 3.67817e-11 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0175 | 1.0175 | 1.0175 | 0.0 | 87.33 Neigh | 0.03442 | 0.03442 | 0.03442 | 0.0 | 2.95 Comm | 0.037775 | 0.037775 | 0.037775 | 0.0 | 3.24 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.04 Other | | 0.07491 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 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 : 649204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649204 -16.710653 -16.710653 -35.915758 27.854286 -38.956401 -96.645159 -16.710653 0 649300 -16.710809 -16.710809 -0.79421218 -3.9490588 -1.1302237 2.696646 -16.710809 0 649400 -16.710809 -16.710809 -0.1696706 -0.061300639 0.030109407 -0.47782056 -16.710809 0 649500 -16.710809 -16.710809 0.0068236259 0.019830863 -0.0057088951 0.0063489101 -16.710809 0 649600 -16.710809 -16.710809 0.00073817132 0.00078998999 0.00076313651 0.00066138746 -16.710809 0 649700 -16.710809 -16.710809 -6.0984342e-07 3.4085309e-07 6.2785388e-07 -2.7982372e-06 -16.710809 0 649800 -16.710809 -16.710809 -1.5216214e-08 -2.5846208e-08 -2.6763516e-08 6.9610824e-09 -16.710809 0 649825 -16.710809 -16.710809 1.6973368e-08 7.4653713e-09 1.084921e-08 3.2605523e-08 -16.710809 0 Loop time of 1.92644 on 1 procs for 621 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 = -16.7106527289 -16.7108091086 -16.7108091086 Force two-norm initial, final = 0.0668969 2.58222e-11 Force max component initial, final = 0.0568805 1.91906e-11 Final line search alpha, max atom move = 1 1.91906e-11 Iterations, force evaluations = 621 1241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5793 | 1.5793 | 1.5793 | 0.0 | 81.98 Neigh | 0.012939 | 0.012939 | 0.012939 | 0.0 | 0.67 Comm | 0.1162 | 0.1162 | 0.1162 | 0.0 | 6.03 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.03 Other | | 0.2171 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649825 -16.715928 -16.715928 -44.057458 36.093427 -50.940857 -117.32494 -16.715928 0 649900 -16.716158 -16.716158 -3.4991885 -8.7627893 2.8756132 -4.6103894 -16.716158 0 650000 -16.716162 -16.716162 0.012089362 -0.39084949 0.10916083 0.31795674 -16.716162 0 650100 -16.716162 -16.716162 0.015669323 0.0067039704 -0.082914024 0.12321802 -16.716162 0 650200 -16.716162 -16.716162 0.025579626 0.028717995 0.051020566 -0.0029996838 -16.716162 0 650255 -16.716162 -16.716162 0.011519169 0.0083572761 0.0061058766 0.020094354 -16.716162 0 Loop time of 1.3391 on 1 procs for 430 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 = -16.7159275066 -16.7161623351 -16.7161623351 Force two-norm initial, final = 0.0823259 1.34559e-05 Force max component initial, final = 0.0690395 1.1825e-05 Final line search alpha, max atom move = 1 1.1825e-05 Iterations, force evaluations = 430 859 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1356 | 1.1356 | 1.1356 | 0.0 | 84.81 Neigh | 0.029609 | 0.029609 | 0.029609 | 0.0 | 2.21 Comm | 0.069149 | 0.069149 | 0.069149 | 0.0 | 5.16 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.01 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.03 Other | | 0.1042 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 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 : 650255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650255 -16.721716 -16.721716 -49.269301 45.147482 -62.23181 -130.72357 -16.721716 0 650300 -16.721984 -16.721984 -7.6296196 -11.554544 0.77566526 -12.10998 -16.721984 0 650400 -16.721998 -16.721998 -0.55914855 -1.4338187 0.75995821 -1.0035852 -16.721998 0 650500 -16.721999 -16.721999 0.32273566 1.1606313 0.39794012 -0.59036448 -16.721999 0 650600 -16.721999 -16.721999 -0.21869654 -0.48492075 -0.063481221 -0.10768765 -16.721999 0 650700 -16.721999 -16.721999 -0.017050603 -0.0039567953 -0.035185971 -0.012009043 -16.721999 0 650800 -16.721999 -16.721999 0.015727984 0.018282366 0.0018696607 0.027031924 -16.721999 0 650900 -16.721999 -16.721999 0.0018229849 0.0087098949 0.0060247637 -0.009265704 -16.721999 0 651000 -16.721999 -16.721999 -0.010549844 -0.0057581675 -0.014512427 -0.011378938 -16.721999 0 651100 -16.721999 -16.721999 0.00053506629 0.0014463029 -0.00030052863 0.00045942458 -16.721999 0 651200 -16.721999 -16.721999 2.4111036e-05 -3.0049906e-06 4.9513011e-05 2.5825088e-05 -16.721999 0 651300 -16.721999 -16.721999 -1.4732745e-06 -6.7655755e-06 1.9100694e-06 4.3568251e-07 -16.721999 0 651312 -16.721999 -16.721999 -1.9753984e-07 -8.2852945e-08 -4.3516934e-08 -4.6624964e-07 -16.721999 0 Loop time of 3.25317 on 1 procs for 1057 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 = -16.7217157534 -16.7219987381 -16.7219987381 Force two-norm initial, final = 0.0934939 6.01679e-10 Force max component initial, final = 0.0769074 2.7432e-10 Final line search alpha, max atom move = 0.5 1.3716e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6682 | 2.6682 | 2.6682 | 0.0 | 82.02 Neigh | 0.014305 | 0.014305 | 0.014305 | 0.0 | 0.44 Comm | 0.23373 | 0.23373 | 0.23373 | 0.0 | 7.18 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.01 Modify | 0.0011721 | 0.0011721 | 0.0011721 | 0.0 | 0.04 Other | | 0.3355 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 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 : 651312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651312 -16.727214 -16.727214 -44.343645 56.341237 -71.776558 -117.59561 -16.727214 0 651400 -16.727459 -16.727459 1.351878 -4.3668886 3.3255999 5.0969228 -16.727459 0 651500 -16.72746 -16.72746 -0.0014849626 -0.69785646 0.7190526 -0.025651032 -16.72746 0 651600 -16.72746 -16.72746 0.042054368 -0.0082885258 0.077918588 0.056533042 -16.72746 0 651700 -16.72746 -16.72746 -5.8565768e-06 -0.0002957335 -0.00016084571 0.00043900948 -16.72746 0 651718 -16.72746 -16.72746 3.0845601e-05 0.00015496844 -0.00010529809 4.2866452e-05 -16.72746 0 Loop time of 1.08478 on 1 procs for 406 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 = -16.7272136248 -16.7274597988 -16.7274597988 Force two-norm initial, final = 0.0913641 4.01734e-07 Force max component initial, final = 0.0691678 9.11116e-08 Final line search alpha, max atom move = 0.5 4.55558e-08 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82911 | 0.82911 | 0.82911 | 0.0 | 76.43 Neigh | 0.032078 | 0.032078 | 0.032078 | 0.0 | 2.96 Comm | 0.053936 | 0.053936 | 0.053936 | 0.0 | 4.97 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.01 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.05 Other | | 0.169 | | | 15.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 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 : 651718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651718 -16.731148 -16.731148 -31.117311 67.242225 -77.92544 -82.668719 -16.731148 0 651800 -16.731276 -16.731276 -1.4071071 -1.2817711 -2.7462393 -0.19331089 -16.731276 0 651900 -16.731276 -16.731276 -0.06694138 -0.13394305 -0.011934303 -0.054946782 -16.731276 0 652000 -16.731276 -16.731276 -0.00887006 -0.0067334097 0.0035422668 -0.023419037 -16.731276 0 652100 -16.731276 -16.731276 -0.010945682 -0.0071536926 -0.0087770689 -0.016906284 -16.731276 0 652146 -16.731276 -16.731276 -0.0017999158 0.00066366979 -0.0012007764 -0.0048626408 -16.731276 0 Loop time of 1.27971 on 1 procs for 428 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 = -16.7311478101 -16.7312759845 -16.7312759845 Force two-norm initial, final = 0.079806 3.10909e-06 Force max component initial, final = 0.0486143 2.85966e-06 Final line search alpha, max atom move = 1 2.85966e-06 Iterations, force evaluations = 428 855 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0397 | 1.0397 | 1.0397 | 0.0 | 81.24 Neigh | 0.0019381 | 0.0019381 | 0.0019381 | 0.0 | 0.15 Comm | 0.050914 | 0.050914 | 0.050914 | 0.0 | 3.98 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.01 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.04 Other | | 0.1866 | | | 14.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652146 -16.731929 -16.731929 -5.3496013 77.266254 -78.493783 -14.821275 -16.731929 0 652200 -16.731945 -16.731945 0.068376134 0.13093268 -0.11291077 0.18710649 -16.731945 0 652300 -16.731945 -16.731945 0.0089287494 0.0057046168 0.022103999 -0.0010223671 -16.731945 0 652372 -16.731945 -16.731945 4.3948785e-05 -7.3289286e-05 0.00010396695 0.00010116869 -16.731945 0 Loop time of 0.678565 on 1 procs for 226 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 = -16.7319285627 -16.7319445541 -16.7319445541 Force two-norm initial, final = 0.0654301 1.22313e-07 Force max component initial, final = 0.0461527 6.11449e-08 Final line search alpha, max atom move = 1 6.11449e-08 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54304 | 0.54304 | 0.54304 | 0.0 | 80.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061908 | 0.061908 | 0.061908 | 0.0 | 9.12 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.01 Modify | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.04 Other | | 0.07331 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 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 : 652372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652372 -16.728146 -16.728146 31.604255 82.226424 -72.141624 84.727964 -16.728146 0 652400 -16.728263 -16.728263 -4.4651288 7.8364084 -23.281322 2.0495271 -16.728263 0 652500 -16.728272 -16.728272 0.93856375 0.39523849 1.7647044 0.65574835 -16.728272 0 652600 -16.728272 -16.728272 0.039709805 0.12422934 0.035837222 -0.040937146 -16.728272 0 652700 -16.728272 -16.728272 0.021081867 0.011344 0.058300717 -0.006399116 -16.728272 0 652800 -16.728272 -16.728272 0.018871121 0.019928581 0.030599047 0.0060857352 -16.728272 0 652900 -16.728272 -16.728272 -0.0022347558 -0.0019317695 -0.0019338642 -0.0028386337 -16.728272 0 653000 -16.728272 -16.728272 0.00010958919 -0.00039151147 -0.00015560852 0.00087588757 -16.728272 0 653023 -16.728272 -16.728272 0.00010772181 0.00071633257 0.0015483141 -0.0019414813 -16.728272 0 Loop time of 1.54563 on 1 procs for 651 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 = -16.7281459468 -16.7282718921 -16.7282718921 Force two-norm initial, final = 0.0835568 1.71858e-06 Force max component initial, final = 0.0498171 1.14147e-06 Final line search alpha, max atom move = 1 1.14147e-06 Iterations, force evaluations = 651 1301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2919 | 1.2919 | 1.2919 | 0.0 | 83.58 Neigh | 0.0048718 | 0.0048718 | 0.0048718 | 0.0 | 0.32 Comm | 0.037501 | 0.037501 | 0.037501 | 0.0 | 2.43 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.05 Other | | 0.2105 | | | 13.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 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 : 653023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653023 -16.719455 -16.719455 73.391027 79.589786 -59.179836 199.76313 -16.719455 0 653100 -16.720061 -16.720061 1.0191954 7.9720203 -5.4802381 0.56580385 -16.720061 0 653200 -16.720065 -16.720065 0.57574992 0.57300126 0.11893333 1.0353152 -16.720065 0 653300 -16.720065 -16.720065 0.0040959074 0.010497347 0.0053735598 -0.0035831847 -16.720065 0 Loop time of 0.88561 on 1 procs for 277 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 = -16.7194550813 -16.7200648328 -16.7200648328 Force two-norm initial, final = 0.138576 7.80697e-06 Force max component initial, final = 0.117469 6.17413e-06 Final line search alpha, max atom move = 1 6.17413e-06 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70894 | 0.70894 | 0.70894 | 0.0 | 80.05 Neigh | 0.053939 | 0.053939 | 0.053939 | 0.0 | 6.09 Comm | 0.036189 | 0.036189 | 0.036189 | 0.0 | 4.09 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.01 Modify | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.03 Other | | 0.0862 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 653300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653300 -16.707002 -16.707002 109.85125 67.832192 -43.193514 304.91506 -16.707002 0 653400 -16.708306 -16.708306 0.31546558 2.4290081 -0.68151313 -0.80109827 -16.708306 0 653500 -16.708308 -16.708308 -0.18691342 -0.097769404 -0.078123639 -0.38484722 -16.708308 0 653600 -16.708309 -16.708309 0.063717656 0.027850564 0.26525476 -0.10195236 -16.708309 0 653700 -16.708309 -16.708309 -0.043322294 0.043002708 -0.15256106 -0.020408526 -16.708309 0 653800 -16.708309 -16.708309 -0.0051194249 -0.0014777119 -0.012087215 -0.0017933475 -16.708309 0 653900 -16.708309 -16.708309 -0.00029413922 -0.00027453314 -0.00062093348 1.304896e-05 -16.708309 0 653993 -16.708309 -16.708309 -2.131051e-05 7.9606006e-05 -0.00014109132 -2.4462171e-06 -16.708309 0 Loop time of 1.16644 on 1 procs for 693 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7070019902 -16.7083085974 -16.7083085974 Force two-norm initial, final = 0.197277 9.92621e-08 Force max component initial, final = 0.179359 8.30416e-08 Final line search alpha, max atom move = 1 8.30416e-08 Iterations, force evaluations = 693 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95629 | 0.95629 | 0.95629 | 0.0 | 81.98 Neigh | 0.030316 | 0.030316 | 0.030316 | 0.0 | 2.60 Comm | 0.045142 | 0.045142 | 0.045142 | 0.0 | 3.87 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.07 Other | | 0.1337 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63074 ave 63074 max 63074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63074 Ave neighs/atom = 543.741 Neighbor list builds = 23 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653993 -16.692742 -16.692742 131.38525 49.318627 -28.664708 373.50184 -16.692742 0 654000 -16.694046 -16.694046 41.734213 10.595191 44.2894 70.318047 -16.694046 0 654100 -16.694601 -16.694601 4.9046285 12.105797 1.1718846 1.4362037 -16.694601 0 654200 -16.694602 -16.694602 -0.16419039 0.24681241 -0.53158527 -0.20779831 -16.694602 0 654300 -16.694602 -16.694602 0.00028596244 0.008103866 -0.055749451 0.048503472 -16.694602 0 654400 -16.694602 -16.694602 0.0010211546 -0.0089769371 -0.0087428359 0.020783237 -16.694602 0 654500 -16.694602 -16.694602 -0.0027489741 0.0019488351 0.002040944 -0.012236702 -16.694602 0 654600 -16.694602 -16.694602 0.0068886625 0.0026457542 0.00073965745 0.017280576 -16.694602 0 654635 -16.694602 -16.694602 -0.00026417814 0.0012805823 0.0019208495 -0.0039939661 -16.694602 0 Loop time of 1.6697 on 1 procs for 642 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 = -16.6927417318 -16.6946024208 -16.6946024208 Force two-norm initial, final = 0.236716 3.18613e-06 Force max component initial, final = 0.219805 2.35016e-06 Final line search alpha, max atom move = 1 2.35016e-06 Iterations, force evaluations = 642 1283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.378 | 1.378 | 1.378 | 0.0 | 82.53 Neigh | 0.019505 | 0.019505 | 0.019505 | 0.0 | 1.17 Comm | 0.080628 | 0.080628 | 0.080628 | 0.0 | 4.83 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.04 Other | | 0.1906 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63066 ave 63066 max 63066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63066 Ave neighs/atom = 543.672 Neighbor list builds = 17 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654635 -16.678356 -16.678356 138.25739 30.835111 -17.280984 401.21806 -16.678356 0 654700 -16.680395 -16.680395 19.221113 3.4931287 34.695857 19.474353 -16.680395 0 654800 -16.680431 -16.680431 0.053273662 -0.21449265 -0.070177592 0.44449123 -16.680431 0 654900 -16.680432 -16.680432 0.094802146 -0.014321166 -0.011552162 0.31027977 -16.680432 0 655000 -16.680432 -16.680432 0.12753213 0.071435844 0.16243288 0.14872766 -16.680432 0 655100 -16.680432 -16.680432 -0.0054265853 -0.011770238 -0.0033107909 -0.001198727 -16.680432 0 655200 -16.680432 -16.680432 -0.00016585632 -0.0018417765 -0.00063456608 0.0019787736 -16.680432 0 655300 -16.680432 -16.680432 0.00021317273 0.00016937994 -3.9864679e-05 0.00051000294 -16.680432 0 655342 -16.680432 -16.680432 -2.1799079e-07 -5.3320142e-07 -7.5940813e-07 6.3863717e-07 -16.680432 0 Loop time of 1.60972 on 1 procs for 707 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6783556474 -16.680431662 -16.680431662 Force two-norm initial, final = 0.252297 2.95551e-08 Force max component initial, final = 0.236252 8.63912e-09 Final line search alpha, max atom move = 0.5 4.31956e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3829 | 1.3829 | 1.3829 | 0.0 | 85.91 Neigh | 0.024245 | 0.024245 | 0.024245 | 0.0 | 1.51 Comm | 0.045886 | 0.045886 | 0.045886 | 0.0 | 2.85 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.05 Other | | 0.1557 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 Neighbor list builds = 21 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 : 655342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655342 -16.664853 -16.664853 132.4555 11.245086 -9.6787853 395.80019 -16.664853 0 655400 -16.666794 -16.666794 -30.701545 -22.458871 -67.010224 -2.6355406 -16.666794 0 655500 -16.666834 -16.666834 -1.7051732 -2.9493239 1.4621309 -3.6283266 -16.666834 0 655600 -16.666837 -16.666837 0.16204429 -1.3044283 1.5881173 0.20244384 -16.666837 0 655700 -16.666837 -16.666837 0.4532139 0.64016649 0.80905802 -0.0895828 -16.666837 0 655800 -16.666837 -16.666837 0.0005053959 0.0071637837 -0.0072282769 0.0015806809 -16.666837 0 655817 -16.666837 -16.666837 0.00090672597 -0.00096172675 -0.00012813701 0.0038100417 -16.666837 0 Loop time of 1.31262 on 1 procs for 475 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6648532712 -16.6668369206 -16.6668369206 Force two-norm initial, final = 0.247971 2.47862e-06 Force max component initial, final = 0.233209 2.24476e-06 Final line search alpha, max atom move = 1 2.24476e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.043 | 1.043 | 1.043 | 0.0 | 79.46 Neigh | 0.071642 | 0.071642 | 0.071642 | 0.0 | 5.46 Comm | 0.046075 | 0.046075 | 0.046075 | 0.0 | 3.51 Output | 0.016274 | 0.016274 | 0.016274 | 0.0 | 1.24 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.04 Other | | 0.135 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 35 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 : 655817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655817 -16.652666 -16.652666 122.96399 0.89087236 -4.5553867 372.55647 -16.652666 0 655900 -16.654386 -16.654386 6.4357589 3.978352 11.01888 4.3100447 -16.654386 0 656000 -16.654398 -16.654398 1.1120852 1.296969 0.82421285 1.2150737 -16.654398 0 656100 -16.654398 -16.654398 -0.64238501 -0.93804597 -0.6530023 -0.33610677 -16.654398 0 656200 -16.654398 -16.654398 0.018258378 0.024013473 0.028928985 0.0018326772 -16.654398 0 656274 -16.654398 -16.654398 -5.7609582e-05 -0.00020140884 -0.00031807127 0.00034665136 -16.654398 0 Loop time of 1.21376 on 1 procs for 457 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6526655946 -16.6543984373 -16.6543984373 Force two-norm initial, final = 0.232939 5.57961e-07 Force max component initial, final = 0.219652 2.04371e-07 Final line search alpha, max atom move = 0.5 1.02186e-07 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97857 | 0.97857 | 0.97857 | 0.0 | 80.62 Neigh | 0.043579 | 0.043579 | 0.043579 | 0.0 | 3.59 Comm | 0.054896 | 0.054896 | 0.054896 | 0.0 | 4.52 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.04 Other | | 0.1361 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 Neighbor list builds = 25 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 : 656274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656274 -16.641973 -16.641973 109.98696 -6.1629486 -1.7027441 337.82657 -16.641973 0 656300 -16.643263 -16.643263 17.095129 18.020623 14.511684 18.753079 -16.643263 0 656400 -16.643391 -16.643391 -0.77835055 -0.62447543 -1.0635291 -0.64704711 -16.643391 0 656500 -16.643391 -16.643391 0.12724147 0.37793397 0.23995566 -0.23616522 -16.643391 0 656600 -16.643391 -16.643391 0.0076537696 -0.063480531 -0.01124399 0.09768583 -16.643391 0 656700 -16.643391 -16.643391 0.0094543491 0.0097457774 0.0083715992 0.010245671 -16.643391 0 656736 -16.643391 -16.643391 -0.0027665313 -0.0049299652 -0.0036599741 0.00029034554 -16.643391 0 Loop time of 1.42311 on 1 procs for 462 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6419733029 -16.6433914181 -16.6433914181 Force two-norm initial, final = 0.210941 3.99637e-06 Force max component initial, final = 0.199298 2.9103e-06 Final line search alpha, max atom move = 1 2.9103e-06 Iterations, force evaluations = 462 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1674 | 1.1674 | 1.1674 | 0.0 | 82.03 Neigh | 0.093942 | 0.093942 | 0.093942 | 0.0 | 6.60 Comm | 0.048182 | 0.048182 | 0.048182 | 0.0 | 3.39 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.04 Other | | 0.1129 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 27 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656736 -16.642975 -16.642975 3.7131929 0.87878858 -1.3765558 11.637346 -16.642975 0 656800 -16.642977 -16.642977 -0.2758659 0.011112044 -0.57446815 -0.26424161 -16.642977 0 656900 -16.642977 -16.642977 -0.0052604006 0.04129874 -0.012916689 -0.044163252 -16.642977 0 657000 -16.642977 -16.642977 -0.0013606922 -0.002259889 -0.0014396408 -0.00038254682 -16.642977 0 657098 -16.642977 -16.642977 5.6221395e-09 -8.2044699e-07 5.7755832e-07 2.5975509e-07 -16.642977 0 Loop time of 0.762177 on 1 procs for 362 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6429750911 -16.6429770166 -16.6429770166 Force two-norm initial, final = 0.00732354 7.07088e-09 Force max component initial, final = 0.0068693 1.3532e-09 Final line search alpha, max atom move = 0.5 6.766e-10 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66806 | 0.66806 | 0.66806 | 0.0 | 87.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023293 | 0.023293 | 0.023293 | 0.0 | 3.06 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.05 Other | | 0.07036 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657098 -16.632395 -16.632395 95.353391 -10.495112 -0.57259178 297.12788 -16.632395 0 657100 -16.632485 -16.632485 18.362819 57.544068 55.950123 -58.405735 -16.632485 0 657200 -16.633488 -16.633488 -4.3261628 -1.0764364 -4.1090599 -7.792992 -16.633488 0 657300 -16.63349 -16.63349 0.27361939 0.23301084 0.4838233 0.10402403 -16.63349 0 657400 -16.63349 -16.63349 -0.06170876 -0.067383868 -0.024433633 -0.093308779 -16.63349 0 657500 -16.63349 -16.63349 -0.0032162937 -0.010537543 -0.0069551392 0.007843801 -16.63349 0 657600 -16.63349 -16.63349 -0.00032717306 -0.00029992032 -0.00034424547 -0.00033735338 -16.63349 0 657700 -16.63349 -16.63349 -1.6907076e-05 -3.5240375e-06 -3.2652553e-05 -1.4544638e-05 -16.63349 0 657800 -16.63349 -16.63349 -1.7073524e-06 -2.8499591e-06 -1.0712909e-06 -1.2008071e-06 -16.63349 0 657811 -16.63349 -16.63349 -5.9176591e-08 -7.234073e-08 -4.2858995e-08 -6.2330049e-08 -16.63349 0 Loop time of 1.25444 on 1 procs for 713 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6323946692 -16.6334896555 -16.6334896555 Force two-norm initial, final = 0.185373 4.06875e-10 Force max component initial, final = 0.175393 8.59391e-11 Final line search alpha, max atom move = 0.5 4.29695e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0144 | 1.0144 | 1.0144 | 0.0 | 80.87 Neigh | 0.065132 | 0.065132 | 0.065132 | 0.0 | 5.19 Comm | 0.044063 | 0.044063 | 0.044063 | 0.0 | 3.51 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.06 Other | | 0.1298 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 13 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 : 657811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657811 -16.624688 -16.624688 79.988508 -13.546419 0.91237697 252.59957 -16.624688 0 657900 -16.625486 -16.625486 -2.0826088 -1.8930711 -0.40786359 -3.9468918 -16.625486 0 658000 -16.625489 -16.625489 0.17594492 0.19666029 0.069378981 0.2617955 -16.625489 0 658100 -16.625489 -16.625489 -0.03007322 -0.019459113 -0.031356957 -0.03940359 -16.625489 0 658200 -16.625489 -16.625489 -0.00038348209 -0.01244323 0.0084049436 0.0028878404 -16.625489 0 658300 -16.625489 -16.625489 3.6080837e-05 1.1393887e-05 0.00021629058 -0.00011944195 -16.625489 0 658395 -16.625489 -16.625489 -6.6388369e-05 0.00025028215 -0.00036137763 -8.8069627e-05 -16.625489 0 Loop time of 1.55495 on 1 procs for 584 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 = -16.6246882029 -16.6254894697 -16.6254894697 Force two-norm initial, final = 0.157629 2.80776e-07 Force max component initial, final = 0.149185 2.13514e-07 Final line search alpha, max atom move = 1 2.13514e-07 Iterations, force evaluations = 584 1167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2564 | 1.2564 | 1.2564 | 0.0 | 80.80 Neigh | 0.030962 | 0.030962 | 0.030962 | 0.0 | 1.99 Comm | 0.09498 | 0.09498 | 0.09498 | 0.0 | 6.11 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.04 Other | | 0.1719 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658395 -16.618347 -16.618347 65.459184 -13.627389 0.6846874 209.32025 -16.618347 0 658400 -16.618696 -16.618696 -124.48136 -123.05703 -110.51215 -139.8749 -16.618696 0 658500 -16.618903 -16.618903 -0.43696804 -0.28916469 -0.22240119 -0.79933823 -16.618903 0 658600 -16.618904 -16.618904 -0.011046873 -0.021289676 0.12276144 -0.13461238 -16.618904 0 658700 -16.618904 -16.618904 -5.5215236e-06 1.1744779e-06 -1.6862284e-05 -8.7676431e-07 -16.618904 0 658800 -16.618904 -16.618904 6.4486281e-08 -2.2283484e-07 -1.4502342e-07 5.613171e-07 -16.618904 0 658900 -16.618904 -16.618904 3.8615377e-08 6.6428598e-08 4.5928846e-08 3.4886885e-09 -16.618904 0 658937 -16.618904 -16.618904 2.7355443e-09 3.5199981e-09 3.3604002e-09 1.3262346e-09 -16.618904 0 Loop time of 1.52972 on 1 procs for 542 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 = -16.6183473452 -16.6189035023 -16.6189035023 Force two-norm initial, final = 0.130613 4.08898e-12 Force max component initial, final = 0.12368 2.08071e-12 Final line search alpha, max atom move = 1 2.08071e-12 Iterations, force evaluations = 542 1083 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3057 | 1.3057 | 1.3057 | 0.0 | 85.36 Neigh | 0.014729 | 0.014729 | 0.014729 | 0.0 | 0.96 Comm | 0.032092 | 0.032092 | 0.032092 | 0.0 | 2.10 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.04 Other | | 0.1765 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 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 : 658937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658937 -16.613304 -16.613304 50.737092 -14.478811 0.1210906 166.569 -16.613304 0 659000 -16.613657 -16.613657 0.4352659 0.78450058 -1.6865304 2.2078275 -16.613657 0 659100 -16.613662 -16.613662 0.035176712 0.17818396 -0.034964745 -0.037689075 -16.613662 0 659200 -16.613662 -16.613662 0.0069952739 0.016435178 -0.037473478 0.042024122 -16.613662 0 659300 -16.613662 -16.613662 -0.00025579568 -0.0025785405 0.00027966215 0.0015314913 -16.613662 0 659400 -16.613662 -16.613662 -0.0015034159 -0.0064116916 -0.011404517 0.013305961 -16.613662 0 659500 -16.613662 -16.613662 -0.0020040287 -0.0025102561 -0.0031997601 -0.00030206998 -16.613662 0 659600 -16.613662 -16.613662 -0.0012206464 -0.0008597231 -0.0010793443 -0.0017228718 -16.613662 0 659656 -16.613662 -16.613662 -5.1995679e-06 -2.2299385e-05 8.9412343e-06 -2.2405526e-06 -16.613662 0 Loop time of 1.94655 on 1 procs for 719 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6133035601 -16.6136615681 -16.6136615681 Force two-norm initial, final = 0.104065 2.19059e-07 Force max component initial, final = 0.0984572 4.93931e-08 Final line search alpha, max atom move = 0.5 2.46965e-08 Iterations, force evaluations = 719 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5735 | 1.5735 | 1.5735 | 0.0 | 80.84 Neigh | 0.034344 | 0.034344 | 0.034344 | 0.0 | 1.76 Comm | 0.055712 | 0.055712 | 0.055712 | 0.0 | 2.86 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.013002 | 0.013002 | 0.013002 | 0.0 | 0.67 Other | | 0.2698 | | | 13.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 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 : 659656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659656 -16.609476 -16.609476 39.106376 -10.077603 0.5800995 126.81663 -16.609476 0 659700 -16.60968 -16.60968 -7.694478 -9.1020614 -5.7581007 -8.2232718 -16.60968 0 659800 -16.609685 -16.609685 -0.66345852 -0.69664778 -1.0580083 -0.23571951 -16.609685 0 659900 -16.609686 -16.609686 0.34978155 0.32264952 0.64458411 0.082111024 -16.609686 0 660000 -16.609686 -16.609686 0.23254275 0.36369795 -0.13779332 0.47172363 -16.609686 0 660100 -16.609686 -16.609686 -0.014418799 -0.013126964 -0.012354984 -0.017774449 -16.609686 0 660200 -16.609686 -16.609686 3.8764313e-05 1.7653801e-05 -2.8664283e-06 0.00010150557 -16.609686 0 660300 -16.609686 -16.609686 -1.8749964e-07 -3.8817479e-07 2.911659e-07 -4.6549003e-07 -16.609686 0 660400 -16.609686 -16.609686 -8.3900239e-09 -1.1388872e-08 -1.6663042e-08 2.8818422e-09 -16.609686 0 660402 -16.609686 -16.609686 -7.9714004e-08 -3.8145721e-08 -5.642404e-08 -1.4457225e-07 -16.609686 0 Loop time of 1.23606 on 1 procs for 746 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 = -16.6094759843 -16.6096857008 -16.6096857008 Force two-norm initial, final = 0.0791302 9.64464e-11 Force max component initial, final = 0.074983 8.54819e-11 Final line search alpha, max atom move = 1 8.54819e-11 Iterations, force evaluations = 746 1491 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0405 | 1.0405 | 1.0405 | 0.0 | 84.18 Neigh | 0.0098522 | 0.0098522 | 0.0098522 | 0.0 | 0.80 Comm | 0.0433 | 0.0433 | 0.0433 | 0.0 | 3.50 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.06 Other | | 0.1415 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 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 : 660402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660402 -16.606814 -16.606814 26.322615 -8.0671503 0.72516655 86.30983 -16.606814 0 660500 -16.606915 -16.606915 0.98221177 0.8480102 1.7847705 0.31385461 -16.606915 0 660600 -16.606915 -16.606915 0.045740518 0.10598585 0.47432344 -0.44308774 -16.606915 0 660700 -16.606915 -16.606915 -0.24783182 -0.11890604 -0.16580031 -0.4587891 -16.606915 0 660800 -16.606915 -16.606915 0.0070755761 -0.043623682 0.013836311 0.051014099 -16.606915 0 660900 -16.606915 -16.606915 0.00031575602 -0.00041869209 0.00062905622 0.00073690392 -16.606915 0 661000 -16.606915 -16.606915 1.5019679e-06 1.3696036e-06 9.9011004e-07 2.14619e-06 -16.606915 0 661100 -16.606915 -16.606915 1.2700723e-07 8.735366e-08 6.5187412e-08 2.284806e-07 -16.606915 0 661155 -16.606915 -16.606915 -3.4428082e-08 -3.5133487e-08 -6.8230106e-08 7.9348186e-11 -16.606915 0 Loop time of 2.02638 on 1 procs for 753 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6068137791 -16.6069151439 -16.6069151439 Force two-norm initial, final = 0.0539852 4.68255e-11 Force max component initial, final = 0.0510448 4.03583e-11 Final line search alpha, max atom move = 1 4.03583e-11 Iterations, force evaluations = 753 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6835 | 1.6835 | 1.6835 | 0.0 | 83.08 Neigh | 0.0040271 | 0.0040271 | 0.0040271 | 0.0 | 0.20 Comm | 0.043527 | 0.043527 | 0.043527 | 0.0 | 2.15 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.04 Other | | 0.2944 | | | 14.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 661155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661155 -16.605286 -16.605286 14.770148 -5.3643117 0.20530336 49.469451 -16.605286 0 661200 -16.605319 -16.605319 0.83454099 0.76174837 0.81149819 0.9303764 -16.605319 0 661300 -16.60532 -16.60532 -0.011097541 0.016576412 0.052141814 -0.10201085 -16.60532 0 661399 -16.60532 -16.60532 0.00012524168 0.0010134576 -0.00078517114 0.00014743856 -16.60532 0 Loop time of 0.518011 on 1 procs for 244 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 = -16.6052859792 -16.6053198204 -16.6053198204 Force two-norm initial, final = 0.0309822 1.03961e-06 Force max component initial, final = 0.0292618 5.99537e-07 Final line search alpha, max atom move = 1 5.99537e-07 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40806 | 0.40806 | 0.40806 | 0.0 | 78.77 Neigh | 0.003901 | 0.003901 | 0.003901 | 0.0 | 0.75 Comm | 0.043118 | 0.043118 | 0.043118 | 0.0 | 8.32 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.01 Modify | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.05 Other | | 0.06261 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661399 -16.604855 -16.604855 5.3313267 0.69950372 0.21601398 15.078463 -16.604855 0 661400 -16.604855 -16.604855 -3.2741258 -3.7144557 -3.8642767 -2.2436449 -16.604855 0 661500 -16.604858 -16.604858 0.0098098279 -0.0091066845 0.028063993 0.010472175 -16.604858 0 661600 -16.604858 -16.604858 0.00041277456 0.00036358728 -0.00085282963 0.001727566 -16.604858 0 661700 -16.604858 -16.604858 -1.7586382e-05 -2.7963549e-05 -1.6805697e-05 -7.9898996e-06 -16.604858 0 661800 -16.604858 -16.604858 -1.3933351e-07 -9.446027e-07 1.707384e-07 3.5586376e-07 -16.604858 0 661832 -16.604858 -16.604858 1.558321e-08 2.4164446e-08 1.3013198e-08 9.5719864e-09 -16.604858 0 Loop time of 1.33412 on 1 procs for 433 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 = -16.604854524 -16.6048575209 -16.6048575209 Force two-norm initial, final = 0.00935812 3.61571e-11 Force max component initial, final = 0.00891997 1.42954e-11 Final line search alpha, max atom move = 1 1.42954e-11 Iterations, force evaluations = 433 865 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1792 | 1.1792 | 1.1792 | 0.0 | 88.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027287 | 0.027287 | 0.027287 | 0.0 | 2.05 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.04 Other | | 0.127 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 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 : 661832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661832 -16.605518 -16.605518 -7.6773537 0.82428509 -2.2609348 -21.595412 -16.605518 0 661900 -16.605524 -16.605524 0.0048134656 -0.031941243 0.0074497701 0.03893187 -16.605524 0 662000 -16.605524 -16.605524 0.00071297093 0.00057247616 0.0030739815 -0.0015075449 -16.605524 0 662100 -16.605524 -16.605524 3.5506205e-06 -2.6576205e-05 7.3935376e-06 2.9834529e-05 -16.605524 0 662132 -16.605524 -16.605524 3.7725594e-07 -5.7934552e-07 -4.8707683e-07 2.1981902e-06 -16.605524 0 Loop time of 0.979472 on 1 procs for 300 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 = -16.6055176943 -16.605523951 -16.605523951 Force two-norm initial, final = 0.0134623 4.54282e-09 Force max component initial, final = 0.0127756 1.30042e-09 Final line search alpha, max atom move = 1 1.30042e-09 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77673 | 0.77673 | 0.77673 | 0.0 | 79.30 Neigh | 0.014184 | 0.014184 | 0.014184 | 0.0 | 1.45 Comm | 0.033889 | 0.033889 | 0.033889 | 0.0 | 3.46 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.01 Modify | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.03 Other | | 0.1543 | | | 15.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662132 -16.607284 -16.607284 -16.579851 5.3210628 -0.93343463 -54.127182 -16.607284 0 662200 -16.607324 -16.607324 -0.25036147 0.24794123 2.0394388 -3.0384645 -16.607324 0 662300 -16.607326 -16.607326 -0.38937437 0.018251544 0.05623183 -1.2426065 -16.607326 0 662400 -16.607326 -16.607326 -0.019698976 0.28063966 -0.04640327 -0.29333331 -16.607326 0 662500 -16.607326 -16.607326 -0.047147659 -0.023556 -0.041573679 -0.076313297 -16.607326 0 662600 -16.607326 -16.607326 0.00098879981 0.0014641813 -0.00036068468 0.0018629028 -16.607326 0 662700 -16.607326 -16.607326 -3.6130787e-05 0.00021262444 0.00019532724 -0.00051634403 -16.607326 0 662800 -16.607326 -16.607326 6.3733753e-05 -7.9680212e-05 -9.7286151e-06 0.00028061009 -16.607326 0 662816 -16.607326 -16.607326 0.000143019 0.00017753735 0.00010738971 0.00014412993 -16.607326 0 Loop time of 1.56388 on 1 procs for 684 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 = -16.6072840243 -16.6073264835 -16.6073264835 Force two-norm initial, final = 0.0338496 1.5085e-07 Force max component initial, final = 0.0320196 1.05012e-07 Final line search alpha, max atom move = 1 1.05012e-07 Iterations, force evaluations = 684 1367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2683 | 1.2683 | 1.2683 | 0.0 | 81.10 Neigh | 0.0069275 | 0.0069275 | 0.0069275 | 0.0 | 0.44 Comm | 0.088454 | 0.088454 | 0.088454 | 0.0 | 5.66 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.05 Other | | 0.1992 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 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 : 662816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662816 -16.610199 -16.610199 -27.264883 6.6862561 -0.88419333 -87.596713 -16.610199 0 662900 -16.610311 -16.610311 -0.7674073 -0.11707142 -1.4790111 -0.70613943 -16.610311 0 663000 -16.610312 -16.610312 -0.023996986 -0.036203472 0.023456553 -0.059244038 -16.610312 0 663099 -16.610312 -16.610312 4.0861998e-05 -0.00039515382 0.00036787906 0.00014986075 -16.610312 0 Loop time of 1.03129 on 1 procs for 283 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 = -16.6101987133 -16.6103116154 -16.6103116154 Force two-norm initial, final = 0.054676 3.51882e-07 Force max component initial, final = 0.0518131 2.33686e-07 Final line search alpha, max atom move = 1 2.33686e-07 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8608 | 0.8608 | 0.8608 | 0.0 | 83.47 Neigh | 0.033066 | 0.033066 | 0.033066 | 0.0 | 3.21 Comm | 0.032976 | 0.032976 | 0.032976 | 0.0 | 3.20 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.03 Other | | 0.1041 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 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 : 663099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663099 -16.614293 -16.614293 -37.436506 9.4951812 -0.23014606 -121.57455 -16.614293 0 663100 -16.614304 -16.614304 19.935749 28.175957 24.673495 6.9577962 -16.614304 0 663200 -16.614511 -16.614511 -0.10183035 -0.073549795 -0.025487393 -0.20645387 -16.614511 0 663300 -16.614512 -16.614512 -0.032964448 0.0022046517 -0.11175684 0.01065885 -16.614512 0 663400 -16.614512 -16.614512 -0.00066853151 -0.0013984297 -0.00059264256 -1.4522316e-05 -16.614512 0 663500 -16.614512 -16.614512 -3.810273e-05 -4.0389155e-05 -3.287999e-05 -4.1039046e-05 -16.614512 0 663600 -16.614512 -16.614512 5.5013047e-07 5.7441129e-07 5.935901e-07 4.8239003e-07 -16.614512 0 663652 -16.614512 -16.614512 5.0097033e-09 5.6392809e-09 7.8473898e-09 1.5424392e-09 -16.614512 0 Loop time of 1.89665 on 1 procs for 553 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 = -16.6142928046 -16.6145115871 -16.6145115871 Force two-norm initial, final = 0.0758338 5.81368e-12 Force max component initial, final = 0.0718977 4.63979e-12 Final line search alpha, max atom move = 1 4.63979e-12 Iterations, force evaluations = 553 1105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5835 | 1.5835 | 1.5835 | 0.0 | 83.49 Neigh | 0.018546 | 0.018546 | 0.018546 | 0.0 | 0.98 Comm | 0.064358 | 0.064358 | 0.064358 | 0.0 | 3.39 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.03 Other | | 0.2295 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62994 ave 62994 max 62994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62994 Ave neighs/atom = 543.052 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 : 663652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663652 -16.619626 -16.619626 -47.904039 10.921478 -0.29479585 -154.3388 -16.619626 0 663700 -16.619972 -16.619972 -1.6802452 -0.5476141 -4.5851733 0.092051855 -16.619972 0 663800 -16.619986 -16.619986 0.72081898 0.88445882 0.71254001 0.5654581 -16.619986 0 663900 -16.619986 -16.619986 -0.1553487 -0.28732789 -0.26651436 0.087796145 -16.619986 0 664000 -16.619986 -16.619986 -0.0022733453 0.00046099312 0.015688507 -0.022969536 -16.619986 0 664100 -16.619986 -16.619986 -0.0041337262 -0.006065452 -0.0061456942 -0.0001900324 -16.619986 0 664200 -16.619986 -16.619986 0.0058808285 0.0054293179 0.00533189 0.0068812775 -16.619986 0 664284 -16.619986 -16.619986 -0.0012163494 -0.0017856289 -0.0020743774 0.0002109581 -16.619986 0 Loop time of 1.5252 on 1 procs for 632 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 = -16.619626098 -16.6199863306 -16.6199863306 Force two-norm initial, final = 0.096257 1.67923e-06 Force max component initial, final = 0.0912509 1.22609e-06 Final line search alpha, max atom move = 1 1.22609e-06 Iterations, force evaluations = 632 1263 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2912 | 1.2912 | 1.2912 | 0.0 | 84.66 Neigh | 0.026298 | 0.026298 | 0.026298 | 0.0 | 1.72 Comm | 0.05021 | 0.05021 | 0.05021 | 0.0 | 3.29 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.05 Other | | 0.1566 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62995 ave 62995 max 62995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62995 Ave neighs/atom = 543.06 Neighbor list builds = 21 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 : 664284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664284 -16.626276 -16.626276 -57.810447 12.530178 0.14301612 -186.10453 -16.626276 0 664300 -16.62673 -16.62673 48.769195 38.16149 76.35564 31.790457 -16.62673 0 664400 -16.626813 -16.626813 -1.2791343 -0.31463624 -0.66786251 -2.8549043 -16.626813 0 664500 -16.626814 -16.626814 0.018590062 0.082095352 -0.11576717 0.089442004 -16.626814 0 664600 -16.626814 -16.626814 0.015046351 0.01862877 0.0072918349 0.019218449 -16.626814 0 664700 -16.626814 -16.626814 -0.0030310001 -0.0017992023 -0.0039682052 -0.0033255927 -16.626814 0 664800 -16.626814 -16.626814 4.6593582e-06 -1.8978565e-05 1.9126713e-05 1.3829926e-05 -16.626814 0 664900 -16.626814 -16.626814 1.0755552e-05 5.3456057e-06 1.6189374e-05 1.0731676e-05 -16.626814 0 665000 -16.626814 -16.626814 1.4096884e-06 2.4356994e-06 9.0121669e-07 8.9214907e-07 -16.626814 0 665100 -16.626814 -16.626814 1.4162098e-07 1.0560926e-07 1.1575381e-07 2.0349988e-07 -16.626814 0 665145 -16.626814 -16.626814 -1.5756592e-09 5.0510852e-09 -4.7698488e-09 -5.008214e-09 -16.626814 0 Loop time of 2.00343 on 1 procs for 861 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 = -16.6262760223 -16.6268135473 -16.6268135473 Force two-norm initial, final = 0.116124 6.86004e-12 Force max component initial, final = 0.109996 2.98414e-12 Final line search alpha, max atom move = 1 2.98414e-12 Iterations, force evaluations = 861 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6653 | 1.6653 | 1.6653 | 0.0 | 83.12 Neigh | 0.028123 | 0.028123 | 0.028123 | 0.0 | 1.40 Comm | 0.069307 | 0.069307 | 0.069307 | 0.0 | 3.46 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.01 Modify | 0.00098538 | 0.00098538 | 0.00098538 | 0.0 | 0.05 Other | | 0.2395 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62924 ave 62924 max 62924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62924 Ave neighs/atom = 542.448 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 : 665145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665145 -16.634321 -16.634321 -68.940314 11.202211 0.049328314 -218.07248 -16.634321 0 665200 -16.63505 -16.63505 -5.2778153 -2.3165379 -2.252675 -11.264233 -16.63505 0 665300 -16.635071 -16.635071 -0.81123517 -3.0191724 -3.8323018 4.4177687 -16.635071 0 665400 -16.635074 -16.635074 0.60368205 1.3801533 0.7442998 -0.31340693 -16.635074 0 665500 -16.635075 -16.635075 0.087353016 0.059636175 0.0087884506 0.19363442 -16.635075 0 665600 -16.635075 -16.635075 0.0010064066 0.0023296471 0.0014514658 -0.00076189305 -16.635075 0 665700 -16.635075 -16.635075 -1.2832898e-08 5.8725617e-07 -6.0105798e-08 -5.6564906e-07 -16.635075 0 665787 -16.635075 -16.635075 -1.4952231e-08 -1.7162845e-08 -1.2271097e-08 -1.542275e-08 -16.635075 0 Loop time of 2.07568 on 1 procs for 642 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 = -16.6343210736 -16.6350748566 -16.6350748566 Force two-norm initial, final = 0.136012 1.89888e-11 Force max component initial, final = 0.128841 1.01349e-11 Final line search alpha, max atom move = 1 1.01349e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.816 | 1.816 | 1.816 | 0.0 | 87.49 Neigh | 0.015227 | 0.015227 | 0.015227 | 0.0 | 0.73 Comm | 0.051187 | 0.051187 | 0.051187 | 0.0 | 2.47 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.03 Other | | 0.1924 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62909 ave 62909 max 62909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62909 Ave neighs/atom = 542.319 Neighbor list builds = 13 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665787 -16.643824 -16.643824 -79.980711 8.3397353 0.37911506 -248.66098 -16.643824 0 665800 -16.644632 -16.644632 14.979424 12.026994 11.972199 20.939078 -16.644632 0 665900 -16.644826 -16.644826 0.086236443 1.9539827 -1.6201156 -0.07515771 -16.644826 0 666000 -16.644826 -16.644826 0.0008762955 0.0016384867 -0.023746611 0.024737011 -16.644826 0 666100 -16.644826 -16.644826 0.0010747144 0.00083167794 0.00098187851 0.0014105867 -16.644826 0 666117 -16.644826 -16.644826 0.0041662655 0.0023057286 0.0063844698 0.003808598 -16.644826 0 Loop time of 0.813669 on 1 procs for 330 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 = -16.6438243799 -16.6448264916 -16.6448264916 Force two-norm initial, final = 0.155078 4.83371e-06 Force max component initial, final = 0.146845 3.76856e-06 Final line search alpha, max atom move = 1 3.76856e-06 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57484 | 0.57484 | 0.57484 | 0.0 | 70.65 Neigh | 0.076461 | 0.076461 | 0.076461 | 0.0 | 9.40 Comm | 0.063781 | 0.063781 | 0.063781 | 0.0 | 7.84 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.05 Other | | 0.0981 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 23 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 666117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666117 -16.654816 -16.654816 -91.062506 3.7364335 1.7842111 -278.70816 -16.654816 0 666200 -16.656084 -16.656084 -1.7737822 -6.6016456 -2.6532444 3.9335434 -16.656084 0 666300 -16.65609 -16.65609 0.097707704 0.22077137 0.32358918 -0.25123744 -16.65609 0 666400 -16.656091 -16.656091 0.041457398 0.098966757 0.064964768 -0.039559332 -16.656091 0 666500 -16.656091 -16.656091 0.17769031 0.078115283 0.26297308 0.19198257 -16.656091 0 666600 -16.656091 -16.656091 -0.0038365408 -0.028654119 0.077118867 -0.059974371 -16.656091 0 666700 -16.656091 -16.656091 -0.0055050125 -0.0079630819 -0.0033441496 -0.0052078061 -16.656091 0 666781 -16.656091 -16.656091 0.00096537496 -0.0011389449 0.0047436738 -0.00070860408 -16.656091 0 Loop time of 1.68424 on 1 procs for 664 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 = -16.6548158558 -16.6560905407 -16.6560905407 Force two-norm initial, final = 0.173751 3.03837e-06 Force max component initial, final = 0.164503 2.79843e-06 Final line search alpha, max atom move = 1 2.79843e-06 Iterations, force evaluations = 664 1327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3558 | 1.3558 | 1.3558 | 0.0 | 80.50 Neigh | 0.097027 | 0.097027 | 0.097027 | 0.0 | 5.76 Comm | 0.051555 | 0.051555 | 0.051555 | 0.0 | 3.06 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.05 Other | | 0.1789 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62978 ave 62978 max 62978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62978 Ave neighs/atom = 542.914 Neighbor list builds = 39 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 : 666781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666781 -16.667239 -16.667239 -100.14553 -3.8504547 3.394484 -299.98063 -16.667239 0 666800 -16.668581 -16.668581 -17.150696 -34.091734 -17.213031 -0.14732375 -16.668581 0 666900 -16.668766 -16.668766 0.71647046 2.5136597 0.47580895 -0.8400573 -16.668766 0 667000 -16.668768 -16.668768 -0.81345185 -0.68288027 -0.38740846 -1.3700668 -16.668768 0 667100 -16.668768 -16.668768 -0.0071617302 -0.018298136 0.011994939 -0.015181993 -16.668768 0 667200 -16.668768 -16.668768 0.0052064998 0.0017736173 0.0027565788 0.011089303 -16.668768 0 667300 -16.668768 -16.668768 0.0034004028 -0.0026520072 0.0011608105 0.011692405 -16.668768 0 667400 -16.668768 -16.668768 0.0007451823 -0.00046807597 -0.00067055583 0.0033741787 -16.668768 0 667500 -16.668768 -16.668768 -0.00010001825 0.0010492035 -0.00034933939 -0.00099991888 -16.668768 0 667600 -16.668768 -16.668768 0.00010215384 7.1438621e-05 0.00019998238 3.5040507e-05 -16.668768 0 667700 -16.668768 -16.668768 5.2057083e-08 1.5716582e-07 -1.3552185e-07 1.3452728e-07 -16.668768 0 667776 -16.668768 -16.668768 1.0951762e-09 -1.6628789e-09 2.3490859e-09 2.5993216e-09 -16.668768 0 Loop time of 2.48027 on 1 procs for 995 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6672388941 -16.6687677394 -16.6687677394 Force two-norm initial, final = 0.187331 3.33335e-12 Force max component initial, final = 0.176955 1.53337e-12 Final line search alpha, max atom move = 1 1.53337e-12 Iterations, force evaluations = 995 1987 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1151 | 2.1151 | 2.1151 | 0.0 | 85.28 Neigh | 0.038462 | 0.038462 | 0.038462 | 0.0 | 1.55 Comm | 0.065287 | 0.065287 | 0.065287 | 0.0 | 2.63 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.01 Modify | 0.0012357 | 0.0012357 | 0.0012357 | 0.0 | 0.05 Other | | 0.2599 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63018 ave 63018 max 63018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63018 Ave neighs/atom = 543.259 Neighbor list builds = 25 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667776 -16.680835 -16.680835 -105.89529 -12.192164 8.2870814 -313.78078 -16.680835 0 667800 -16.682412 -16.682412 0.26133608 -57.303952 57.904371 0.18358878 -16.682412 0 667900 -16.682552 -16.682552 -2.1750459 -1.8442273 -3.069961 -1.6109495 -16.682552 0 668000 -16.682553 -16.682553 0.04070049 0.0025762633 0.073431543 0.046093664 -16.682553 0 668100 -16.682553 -16.682553 0.0012668047 0.0028659432 0.0012312898 -0.00029681875 -16.682553 0 Loop time of 0.863273 on 1 procs for 324 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 = -16.680835369 -16.6825527965 -16.6825527965 Force two-norm initial, final = 0.196385 3.3453e-06 Force max component initial, final = 0.184981 1.68826e-06 Final line search alpha, max atom move = 1 1.68826e-06 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73628 | 0.73628 | 0.73628 | 0.0 | 85.29 Neigh | 0.033206 | 0.033206 | 0.033206 | 0.0 | 3.85 Comm | 0.020592 | 0.020592 | 0.020592 | 0.0 | 2.39 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.05 Other | | 0.07271 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63114 ave 63114 max 63114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63114 Ave neighs/atom = 544.086 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668100 -16.69504 -16.69504 -108.09508 -25.049486 14.858911 -314.09468 -16.69504 0 668200 -16.6968 -16.6968 -1.3400616 -3.5391376 2.0576097 -2.538657 -16.6968 0 668300 -16.696805 -16.696805 -0.62202676 1.2155978 -0.54600253 -2.5356755 -16.696805 0 668400 -16.696806 -16.696806 0.039714263 0.043710703 -0.0015421513 0.076974238 -16.696806 0 668500 -16.696806 -16.696806 -0.00060451414 -0.00077756115 0.00065477955 -0.0016907608 -16.696806 0 668600 -16.696806 -16.696806 -1.8124342e-05 -3.7148255e-05 6.5429058e-06 -2.3767675e-05 -16.696806 0 668700 -16.696806 -16.696806 -3.7855093e-07 -4.8899471e-07 -2.0134545e-07 -4.4531263e-07 -16.696806 0 668741 -16.696806 -16.696806 2.7448904e-08 3.7233918e-08 2.7624596e-08 1.7488198e-08 -16.696806 0 Loop time of 1.19148 on 1 procs for 641 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 = -16.6950398686 -16.6968055843 -16.6968055843 Force two-norm initial, final = 0.197411 3.5171e-11 Force max component initial, final = 0.185048 2.19198e-11 Final line search alpha, max atom move = 1 2.19198e-11 Iterations, force evaluations = 641 1281 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96607 | 0.96607 | 0.96607 | 0.0 | 81.08 Neigh | 0.030559 | 0.030559 | 0.030559 | 0.0 | 2.56 Comm | 0.038588 | 0.038588 | 0.038588 | 0.0 | 3.24 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.05 Other | | 0.1555 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668741 -16.708878 -16.708878 -103.16967 -40.698814 24.80509 -293.61529 -16.708878 0 668800 -16.7104 -16.7104 2.5457379 31.172418 9.9013676 -33.436572 -16.7104 0 668900 -16.710439 -16.710439 1.8605591 0.37499406 2.4506453 2.7560379 -16.710439 0 669000 -16.71044 -16.71044 -0.20662773 -0.63948799 -0.079092675 0.098697478 -16.71044 0 669100 -16.71044 -16.71044 -0.2204306 -0.28460009 -0.37509604 -0.0015956712 -16.71044 0 669200 -16.71044 -16.71044 0.0043564858 0.0020308703 0.0020538905 0.0089846965 -16.71044 0 669300 -16.71044 -16.71044 0.0007334253 -0.0028954714 -0.00011872106 0.0052144684 -16.71044 0 669400 -16.71044 -16.71044 2.6991938e-06 -0.00012789187 3.7522678e-05 9.8466776e-05 -16.71044 0 669450 -16.71044 -16.71044 -4.2300117e-06 -3.6206885e-06 -4.7763211e-06 -4.2930256e-06 -16.71044 0 Loop time of 1.42124 on 1 procs for 709 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 = -16.7088780816 -16.710439892 -16.710439892 Force two-norm initial, final = 0.186247 2.23874e-08 Force max component initial, final = 0.172873 4.12519e-09 Final line search alpha, max atom move = 0.5 2.06259e-09 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2199 | 1.2199 | 1.2199 | 0.0 | 85.83 Neigh | 0.025893 | 0.025893 | 0.025893 | 0.0 | 1.82 Comm | 0.041606 | 0.041606 | 0.041606 | 0.0 | 2.93 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.05 Other | | 0.1329 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 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 : 669450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669450 -16.72084 -16.72084 -89.514192 -58.161667 37.79611 -248.17702 -16.72084 0 669500 -16.721909 -16.721909 -2.8468309 -1.9884251 -4.1520491 -2.4000183 -16.721909 0 669600 -16.72194 -16.72194 0.12808029 0.20880994 0.1126086 0.062822318 -16.72194 0 669700 -16.72194 -16.72194 0.20810852 0.58738393 -0.036754768 0.073696392 -16.72194 0 669800 -16.72194 -16.72194 0.073631425 0.14016452 -0.014551727 0.095281476 -16.72194 0 669900 -16.72194 -16.72194 -0.011555403 -0.020921379 -0.01841752 0.0046726898 -16.72194 0 670000 -16.72194 -16.72194 8.4516297e-05 8.2902771e-05 -0.00065309139 0.00082373751 -16.72194 0 670035 -16.72194 -16.72194 -0.00012056182 -0.00016276872 -0.00017524896 -2.3667779e-05 -16.72194 0 Loop time of 1.33861 on 1 procs for 585 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 = -16.7208402145 -16.7219402751 -16.7219402751 Force two-norm initial, final = 0.160904 1.44166e-07 Force max component initial, final = 0.146037 1.03063e-07 Final line search alpha, max atom move = 1 1.03063e-07 Iterations, force evaluations = 585 1169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1261 | 1.1261 | 1.1261 | 0.0 | 84.12 Neigh | 0.013624 | 0.013624 | 0.013624 | 0.0 | 1.02 Comm | 0.033966 | 0.033966 | 0.033966 | 0.0 | 2.54 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.04 Other | | 0.1642 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63210 ave 63210 max 63210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63210 Ave neighs/atom = 544.914 Neighbor list builds = 13 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 : 670035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670035 -16.729244 -16.729244 -63.925363 -76.941477 54.778472 -169.61309 -16.729244 0 670100 -16.729733 -16.729733 -6.4994104 6.2924173 -13.251519 -12.53913 -16.729733 0 670200 -16.729755 -16.729755 0.084932576 0.11063927 0.040266051 0.10389241 -16.729755 0 670300 -16.729755 -16.729755 0.028871779 0.064739976 0.032546818 -0.010671459 -16.729755 0 670400 -16.729755 -16.729755 3.3720675e-05 0.0010454078 0.0009976965 -0.0019419423 -16.729755 0 670500 -16.729755 -16.729755 -4.2289032e-06 -5.2351202e-06 -5.6006887e-06 -1.8509005e-06 -16.729755 0 670600 -16.729755 -16.729755 1.5411223e-09 -9.2792857e-09 -1.1000421e-08 2.4903073e-08 -16.729755 0 670658 -16.729755 -16.729755 3.0418454e-10 3.2007444e-10 3.5098035e-10 2.4149883e-10 -16.729755 0 Loop time of 1.31059 on 1 procs for 623 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7292440776 -16.7297552045 -16.7297552045 Force two-norm initial, final = 0.120119 4.4609e-13 Force max component initial, final = 0.0997615 2.06327e-13 Final line search alpha, max atom move = 1 2.06327e-13 Iterations, force evaluations = 623 1245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0895 | 1.0895 | 1.0895 | 0.0 | 83.13 Neigh | 0.028459 | 0.028459 | 0.028459 | 0.0 | 2.17 Comm | 0.03636 | 0.03636 | 0.03636 | 0.0 | 2.77 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.05 Other | | 0.1555 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670658 -16.732903 -16.732903 -26.226698 -79.756657 71.567346 -70.490785 -16.732903 0 670700 -16.732996 -16.732996 0.12744882 0.55114105 1.2607481 -1.4295427 -16.732996 0 670800 -16.733 -16.733 -0.18396344 -0.19900073 0.14765881 -0.50054839 -16.733 0 670900 -16.733001 -16.733001 -0.065992088 -0.049258822 -0.05943128 -0.089286164 -16.733001 0 671000 -16.733001 -16.733001 -0.0056571311 -0.015578446 -0.011390171 0.0099972233 -16.733001 0 671100 -16.733001 -16.733001 -0.0001229808 0.00072013853 -0.00094624415 -0.00014283678 -16.733001 0 671200 -16.733001 -16.733001 -1.9325569e-05 -5.5867076e-05 1.612695e-06 -3.7223274e-06 -16.733001 0 671300 -16.733001 -16.733001 -4.7520452e-06 -3.2804869e-06 -1.2505788e-06 -9.7250698e-06 -16.733001 0 671364 -16.733001 -16.733001 -9.0760843e-09 -7.0962536e-08 -3.3979716e-08 7.7713999e-08 -16.733001 0 Loop time of 1.44645 on 1 procs for 706 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7329031407 -16.7330005176 -16.7330005176 Force two-norm initial, final = 0.077064 6.77447e-10 Force max component initial, final = 0.0468964 1.40753e-10 Final line search alpha, max atom move = 0.5 7.03763e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2238 | 1.2238 | 1.2238 | 0.0 | 84.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05522 | 0.05522 | 0.05522 | 0.0 | 3.82 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.05 Other | | 0.1665 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 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 : 671364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671364 -16.731979 -16.731979 8.5319108 -79.517186 82.472884 22.640034 -16.731979 0 671400 -16.731999 -16.731999 -2.0893757 -1.7226628 -2.0232161 -2.5222481 -16.731999 0 671500 -16.732 -16.732 -0.29161651 -0.025713253 -0.48723259 -0.36190367 -16.732 0 671600 -16.732 -16.732 -0.071331281 -0.031725232 -0.12040697 -0.061861643 -16.732 0 671700 -16.732 -16.732 -0.020757488 -0.012567922 -0.046590259 -0.0031142819 -16.732 0 671800 -16.732 -16.732 0.00075727042 0.0064148388 -0.0035056029 -0.00063742459 -16.732 0 671822 -16.732 -16.732 2.1969267e-05 -0.00014064655 0.00027121244 -6.465809e-05 -16.732 0 Loop time of 1.22689 on 1 procs for 458 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 = -16.7319787633 -16.7320001352 -16.7320001352 Force two-norm initial, final = 0.0688469 2.76766e-07 Force max component initial, final = 0.0484879 1.59416e-07 Final line search alpha, max atom move = 1 1.59416e-07 Iterations, force evaluations = 458 915 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0482 | 1.0482 | 1.0482 | 0.0 | 85.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054523 | 0.054523 | 0.054523 | 0.0 | 4.44 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.04 Other | | 0.1235 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 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 : 671822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671822 -16.727876 -16.727876 34.549427 -72.531962 85.012589 91.167655 -16.727876 0 671900 -16.728018 -16.728018 0.94071928 0.56653228 0.2471114 2.0085141 -16.728018 0 672000 -16.72802 -16.72802 0.55638043 0.85681325 0.20241807 0.60990996 -16.72802 0 672100 -16.72802 -16.72802 0.031479944 0.064315411 0.12840453 -0.098280111 -16.72802 0 672200 -16.72802 -16.72802 -0.012213834 -0.018675239 -0.013813562 -0.0041527022 -16.72802 0 672300 -16.72802 -16.72802 0.00092304602 0.00096928558 0.0013363792 0.0004634733 -16.72802 0 672400 -16.72802 -16.72802 8.8495107e-06 2.5110324e-05 2.2022755e-05 -2.0584547e-05 -16.72802 0 672500 -16.72802 -16.72802 -1.6139485e-08 8.7900008e-08 4.2867328e-08 -1.7918579e-07 -16.72802 0 672600 -16.72802 -16.72802 -2.0132669e-09 -4.4103577e-09 2.8677098e-09 -4.4971529e-09 -16.72802 0 672627 -16.72802 -16.72802 1.597826e-09 6.8099104e-10 4.1591259e-09 -4.6639052e-11 -16.72802 0 Loop time of 2.82676 on 1 procs for 805 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 = -16.7278763855 -16.7280203751 -16.7280203751 Force two-norm initial, final = 0.0872462 2.58594e-12 Force max component initial, final = 0.0536017 2.44517e-12 Final line search alpha, max atom move = 1 2.44517e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4966 | 2.4966 | 2.4966 | 0.0 | 88.32 Neigh | 0.0099959 | 0.0099959 | 0.0099959 | 0.0 | 0.35 Comm | 0.072082 | 0.072082 | 0.072082 | 0.0 | 2.55 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.001091 | 0.001091 | 0.001091 | 0.0 | 0.04 Other | | 0.2468 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 672627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672627 -16.722311 -16.722311 50.313572 -58.733073 80.445649 129.22814 -16.722311 0 672700 -16.722573 -16.722573 0.073631183 -1.4624861 0.71783051 0.96554918 -16.722573 0 672800 -16.722574 -16.722574 0.37555273 0.39360641 0.14204024 0.59101152 -16.722574 0 672900 -16.722574 -16.722574 0.0029149991 -0.0079625517 0.0097425771 0.0069649717 -16.722574 0 673000 -16.722574 -16.722574 0.00091689852 0.0027065934 0.0022846045 -0.0022405023 -16.722574 0 673100 -16.722574 -16.722574 0.00074755954 0.00046844664 0.00097240789 0.00080182409 -16.722574 0 673200 -16.722574 -16.722574 5.8897272e-06 6.4055865e-05 -4.6437817e-05 5.1133616e-08 -16.722574 0 673300 -16.722574 -16.722574 2.5870526e-06 5.8091538e-07 4.5612611e-06 2.6189813e-06 -16.722574 0 673338 -16.722574 -16.722574 3.4370171e-09 1.3600974e-07 -9.9682853e-08 -2.6015837e-08 -16.722574 0 Loop time of 2.26141 on 1 procs for 711 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 = -16.722310627 -16.7225740528 -16.7225740528 Force two-norm initial, final = 0.100106 3.32557e-10 Force max component initial, final = 0.0759903 8.00117e-11 Final line search alpha, max atom move = 0.5 4.00058e-11 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8852 | 1.8852 | 1.8852 | 0.0 | 83.37 Neigh | 0.032388 | 0.032388 | 0.032388 | 0.0 | 1.43 Comm | 0.06244 | 0.06244 | 0.06244 | 0.0 | 2.76 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.00094461 | 0.00094461 | 0.00094461 | 0.0 | 0.04 Other | | 0.2802 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 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 : 673338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673338 -16.716607 -16.716607 54.402717 -47.942844 71.021197 140.1298 -16.716607 0 673400 -16.716891 -16.716891 -1.8207052 -12.863697 4.7706945 2.6308866 -16.716891 0 673500 -16.716897 -16.716897 -0.023258513 -0.12687152 -0.65400888 0.71110487 -16.716897 0 673600 -16.716897 -16.716897 0.027092928 0.035549736 0.042468346 0.0032607025 -16.716897 0 673693 -16.716897 -16.716897 5.3639622e-06 5.2339976e-05 -2.5902506e-05 -1.0345584e-05 -16.716897 0 Loop time of 1.33176 on 1 procs for 355 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 = -16.7166070005 -16.7168968953 -16.7168968953 Force two-norm initial, final = 0.101174 4.45073e-07 Force max component initial, final = 0.0824187 9.92908e-08 Final line search alpha, max atom move = 0.5 4.96454e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0971 | 1.0971 | 1.0971 | 0.0 | 82.38 Neigh | 0.030837 | 0.030837 | 0.030837 | 0.0 | 2.32 Comm | 0.049825 | 0.049825 | 0.049825 | 0.0 | 3.74 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.04 Other | | 0.1534 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673693 -16.711556 -16.711556 46.743065 -38.279661 56.143759 122.3651 -16.711556 0 673700 -16.711717 -16.711717 -9.8169331 -8.8576932 -16.092186 -4.5009195 -16.711717 0 673800 -16.711786 -16.711786 -0.0031180417 -0.12216508 0.14694886 -0.034137912 -16.711786 0 673900 -16.711786 -16.711786 0.29039576 0.15313123 0.29118466 0.42687139 -16.711786 0 674000 -16.711786 -16.711786 0.031144226 0.024241885 0.039464901 0.029725893 -16.711786 0 674100 -16.711786 -16.711786 -0.00053686092 -0.00060875948 -0.00062349587 -0.0003783274 -16.711786 0 674200 -16.711786 -16.711786 -8.3202082e-05 -8.5101933e-05 -0.00016275097 -1.7533397e-06 -16.711786 0 674300 -16.711786 -16.711786 -2.4111239e-06 -2.2193703e-06 -3.7881014e-06 -1.2259e-06 -16.711786 0 674400 -16.711786 -16.711786 2.7033398e-09 -1.6226763e-08 3.6698074e-08 -1.2361292e-08 -16.711786 0 674433 -16.711786 -16.711786 1.0224304e-08 6.6544751e-08 -2.3770713e-08 -1.2101126e-08 -16.711786 0 Loop time of 2.52136 on 1 procs for 740 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 = -16.7115556879 -16.7117864959 -16.7117864959 Force two-norm initial, final = 0.0866379 4.33896e-11 Force max component initial, final = 0.0719872 3.91605e-11 Final line search alpha, max atom move = 1 3.91605e-11 Iterations, force evaluations = 740 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1476 | 2.1476 | 2.1476 | 0.0 | 85.18 Neigh | 0.039169 | 0.039169 | 0.039169 | 0.0 | 1.55 Comm | 0.067337 | 0.067337 | 0.067337 | 0.0 | 2.67 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.04 Other | | 0.2661 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 674433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674433 -16.707572 -16.707572 37.33027 -27.367566 41.69939 97.658987 -16.707572 0 674500 -16.707718 -16.707718 0.25888099 0.64449653 -0.034731288 0.16687772 -16.707718 0 674600 -16.707718 -16.707718 0.011919321 -0.019892713 0.068997679 -0.013347003 -16.707718 0 674700 -16.707718 -16.707718 0.0006636843 0.00036501042 -0.0030918625 0.004717905 -16.707718 0 674800 -16.707718 -16.707718 -4.3048411e-05 1.5774329e-05 4.4659098e-06 -0.00014938547 -16.707718 0 674900 -16.707718 -16.707718 -2.1513355e-07 -5.9338393e-07 -6.1624241e-07 5.642257e-07 -16.707718 0 Loop time of 1.72332 on 1 procs for 467 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 = -16.7075720199 -16.7077183802 -16.7077183802 Force two-norm initial, final = 0.0679641 6.58848e-10 Force max component initial, final = 0.0574647 3.62658e-10 Final line search alpha, max atom move = 1 3.62658e-10 Iterations, force evaluations = 467 933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4294 | 1.4294 | 1.4294 | 0.0 | 82.94 Neigh | 0.025148 | 0.025148 | 0.025148 | 0.0 | 1.46 Comm | 0.09456 | 0.09456 | 0.09456 | 0.0 | 5.49 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.03 Other | | 0.1735 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63274 ave 63274 max 63274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63274 Ave neighs/atom = 545.466 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 : 674900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674900 -16.704894 -16.704894 25.229775 -16.777917 26.51063 65.956611 -16.704894 0 675000 -16.704962 -16.704962 0.21263819 0.30092166 0.16410783 0.17288508 -16.704962 0 675100 -16.704962 -16.704962 0.0078119554 0.0079375012 0.010735696 0.0047626692 -16.704962 0 675200 -16.704962 -16.704962 7.2642199e-06 -2.9108685e-05 -1.7594283e-05 6.8495627e-05 -16.704962 0 675255 -16.704962 -16.704962 1.2248949e-08 -8.2338261e-07 6.0323986e-07 2.5688959e-07 -16.704962 0 Loop time of 0.98232 on 1 procs for 355 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7048940912 -16.7049616125 -16.7049616125 Force two-norm initial, final = 0.0453301 3.06897e-09 Force max component initial, final = 0.0388169 5.97477e-10 Final line search alpha, max atom move = 0.5 2.98738e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82383 | 0.82383 | 0.82383 | 0.0 | 83.87 Neigh | 0.037264 | 0.037264 | 0.037264 | 0.0 | 3.79 Comm | 0.025308 | 0.025308 | 0.025308 | 0.0 | 2.58 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.05 Other | | 0.09536 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63202 ave 63202 max 63202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63202 Ave neighs/atom = 544.845 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 : 675255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675255 -16.703633 -16.703633 11.349084 -8.9523524 12.049187 30.950418 -16.703633 0 675300 -16.703648 -16.703648 2.4962235 3.6314482 2.7424412 1.114781 -16.703648 0 675400 -16.703649 -16.703649 -0.029886995 -0.1320228 0.0288408 0.013521017 -16.703649 0 675459 -16.703649 -16.703649 0.0043559506 0.010364267 0.001649691 0.0010538937 -16.703649 0 Loop time of 0.723377 on 1 procs for 204 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 = -16.703633196 -16.7036485719 -16.7036485719 Force two-norm initial, final = 0.0213735 9.10866e-06 Force max component initial, final = 0.0182171 6.10075e-06 Final line search alpha, max atom move = 1 6.10075e-06 Iterations, force evaluations = 204 408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60448 | 0.60448 | 0.60448 | 0.0 | 83.56 Neigh | 0.0054331 | 0.0054331 | 0.0054331 | 0.0 | 0.75 Comm | 0.030746 | 0.030746 | 0.030746 | 0.0 | 4.25 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.01 Modify | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.03 Other | | 0.08242 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63202 ave 63202 max 63202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63202 Ave neighs/atom = 544.845 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 : 675459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675459 -16.703829 -16.703829 -1.8402871 0.057439315 -1.6010043 -3.9772962 -16.703829 0 675500 -16.703829 -16.703829 0.020024428 0.058621295 0.22656565 -0.22511366 -16.703829 0 675600 -16.703829 -16.703829 -0.0014854105 -0.0046222947 -0.00023716936 0.00040323258 -16.703829 0 675700 -16.703829 -16.703829 7.9591582e-07 3.5128639e-06 1.4886229e-06 -2.6137393e-06 -16.703829 0 675729 -16.703829 -16.703829 2.0201716e-07 8.6050994e-07 3.884345e-07 -6.4289295e-07 -16.703829 0 Loop time of 0.962188 on 1 procs for 270 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 = -16.7038288648 -16.7038290799 -16.7038290799 Force two-norm initial, final = 0.00263768 1.17228e-09 Force max component initial, final = 0.00234113 5.06511e-10 Final line search alpha, max atom move = 1 5.06511e-10 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73776 | 0.73776 | 0.73776 | 0.0 | 76.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065417 | 0.065417 | 0.065417 | 0.0 | 6.80 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.04 Other | | 0.1585 | | | 16.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 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 : 675729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675729 -16.705466 -16.705466 -14.192999 9.7312499 -14.643874 -37.666372 -16.705466 0 675800 -16.705488 -16.705488 3.21691 4.5660292 3.4710122 1.6136885 -16.705488 0 675900 -16.705489 -16.705489 -0.16768899 -0.16757876 -0.23617297 -0.099315253 -16.705489 0 676000 -16.705489 -16.705489 0.033827856 0.0010683708 0.061257671 0.039157528 -16.705489 0 676100 -16.705489 -16.705489 0.004075794 0.0041931927 0.0041478237 0.0038863655 -16.705489 0 676200 -16.705489 -16.705489 0.00011959153 -0.00018914234 1.7212216e-06 0.00054619571 -16.705489 0 676250 -16.705489 -16.705489 9.1676419e-05 1.9164621e-05 0.00017865441 7.721023e-05 -16.705489 0 Loop time of 1.92766 on 1 procs for 521 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 = -16.7054660444 -16.7054888778 -16.7054888778 Force two-norm initial, final = 0.025791 1.1638e-07 Force max component initial, final = 0.0221711 1.05153e-07 Final line search alpha, max atom move = 1 1.05153e-07 Iterations, force evaluations = 521 1041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6632 | 1.6632 | 1.6632 | 0.0 | 86.28 Neigh | 0.022077 | 0.022077 | 0.022077 | 0.0 | 1.15 Comm | 0.036984 | 0.036984 | 0.036984 | 0.0 | 1.92 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.0045938 | 0.0045938 | 0.0045938 | 0.0 | 0.24 Other | | 0.2006 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 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 : 676250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676250 -16.7085 -16.7085 -27.048047 18.246691 -28.347901 -71.042932 -16.7085 0 676300 -16.708577 -16.708577 -2.2921005 4.0526755 -9.8671584 -1.0618187 -16.708577 0 676400 -16.70858 -16.70858 -0.29083113 -0.11969482 -0.65020175 -0.10259683 -16.70858 0 676500 -16.70858 -16.70858 -0.0055145085 -0.0042478902 -0.0072912395 -0.0050043957 -16.70858 0 676600 -16.70858 -16.70858 -0.0014719287 -0.0014037093 -0.0016396926 -0.0013723841 -16.70858 0 676700 -16.70858 -16.70858 3.462958e-05 0.00011370327 1.4061098e-05 -2.3875624e-05 -16.70858 0 676800 -16.70858 -16.70858 6.9245772e-06 -5.6909578e-06 1.4101941e-05 1.2362748e-05 -16.70858 0 676900 -16.70858 -16.70858 3.9139836e-07 2.7987683e-07 -5.2363617e-07 1.4179544e-06 -16.70858 0 676976 -16.70858 -16.70858 3.9748812e-08 1.563867e-07 1.0874773e-07 -1.45888e-07 -16.70858 0 Loop time of 2.72815 on 1 procs for 726 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 = -16.708499773 -16.7085798973 -16.7085798973 Force two-norm initial, final = 0.0486788 1.672e-10 Force max component initial, final = 0.0418142 9.20296e-11 Final line search alpha, max atom move = 1 9.20296e-11 Iterations, force evaluations = 726 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3422 | 2.3422 | 2.3422 | 0.0 | 85.85 Neigh | 0.036512 | 0.036512 | 0.036512 | 0.0 | 1.34 Comm | 0.080726 | 0.080726 | 0.080726 | 0.0 | 2.96 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.01 Modify | 0.0051291 | 0.0051291 | 0.0051291 | 0.0 | 0.19 Other | | 0.2633 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 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 : 676976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676976 -16.71279 -16.71279 -35.955523 28.664502 -40.475566 -96.055504 -16.71279 0 677000 -16.712931 -16.712931 3.8570313 -3.8423665 13.50833 1.9051302 -16.712931 0 677100 -16.712946 -16.712946 0.035750247 0.023911998 0.010082225 0.073256516 -16.712946 0 677200 -16.712946 -16.712946 0.0047434229 0.0049242534 -0.0016723893 0.010978405 -16.712946 0 677300 -16.712946 -16.712946 0.00023015273 -0.00073625674 0.0008668399 0.00055987504 -16.712946 0 677400 -16.712946 -16.712946 -7.7039706e-05 -0.00012114667 -3.7973676e-05 -7.1998769e-05 -16.712946 0 677500 -16.712946 -16.712946 -1.0627817e-07 4.6493825e-07 -8.4326375e-07 5.9490979e-08 -16.712946 0 677600 -16.712946 -16.712946 5.2059199e-08 9.2743876e-08 2.0878348e-08 4.2555372e-08 -16.712946 0 677700 -16.712946 -16.712946 -1.1575837e-10 -7.3143836e-09 5.6999292e-09 1.2671794e-09 -16.712946 0 677800 -16.712946 -16.712946 -1.5039218e-10 -3.1488052e-10 -2.2435728e-10 8.8061257e-11 -16.712946 0 Loop time of 3.06848 on 1 procs for 824 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 = -16.712790479 -16.7129458564 -16.7129458564 Force two-norm initial, final = 0.0670056 3.07587e-13 Force max component initial, final = 0.0565287 1.85261e-13 Final line search alpha, max atom move = 1 1.85261e-13 Iterations, force evaluations = 824 1647 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.636 | 2.636 | 2.636 | 0.0 | 85.91 Neigh | 0.014378 | 0.014378 | 0.014378 | 0.0 | 0.47 Comm | 0.11777 | 0.11777 | 0.11777 | 0.0 | 3.84 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.01 Modify | 0.0010676 | 0.0010676 | 0.0010676 | 0.0 | 0.03 Other | | 0.2989 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677800 -16.718043 -16.718043 -43.875416 37.215712 -52.850588 -115.99137 -16.718043 0 677900 -16.718273 -16.718273 0.34753923 -0.070122853 -0.26118457 1.3739251 -16.718273 0 678000 -16.718274 -16.718274 0.01271978 0.13757035 -0.41494889 0.31553788 -16.718274 0 678100 -16.718274 -16.718274 -0.057440505 -0.0083690756 -0.14609824 -0.017854196 -16.718274 0 678200 -16.718274 -16.718274 0.00085736202 0.0036170286 0.0035633542 -0.0046082967 -16.718274 0 678300 -16.718274 -16.718274 -1.7535983e-05 7.1517462e-06 -6.8533686e-05 8.7739904e-06 -16.718274 0 678400 -16.718274 -16.718274 -1.3344235e-08 3.1457514e-08 -1.0892636e-08 -6.0597583e-08 -16.718274 0 678495 -16.718274 -16.718274 1.6963532e-10 1.2261192e-10 3.401188e-10 4.6175245e-11 -16.718274 0 Loop time of 2.18122 on 1 procs for 695 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 = -16.7180431654 -16.7182740196 -16.7182740196 Force two-norm initial, final = 0.0821852 6.77408e-13 Force max component initial, final = 0.068249 2.00097e-13 Final line search alpha, max atom move = 1 2.00097e-13 Iterations, force evaluations = 695 1389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8649 | 1.8649 | 1.8649 | 0.0 | 85.50 Neigh | 0.018212 | 0.018212 | 0.018212 | 0.0 | 0.83 Comm | 0.066058 | 0.066058 | 0.066058 | 0.0 | 3.03 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.04 Other | | 0.231 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 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 : 678495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678495 -16.723759 -16.723759 -48.689992 46.636605 -64.464183 -128.2424 -16.723759 0 678500 -16.72394 -16.72394 16.712324 64.196433 -22.577944 8.5184835 -16.72394 0 678600 -16.724031 -16.724031 -0.69234354 -1.290903 1.6914759 -2.4776035 -16.724031 0 678700 -16.724032 -16.724032 0.44598936 0.36811637 0.81373446 0.15611725 -16.724032 0 678800 -16.724032 -16.724032 -0.095633506 -0.18180828 0.22813884 -0.33323108 -16.724032 0 678900 -16.724032 -16.724032 0.00076288958 0.00023847751 0.00068863578 0.0013615554 -16.724032 0 679000 -16.724032 -16.724032 1.2427876e-05 1.3048832e-05 2.6817599e-05 -2.5828023e-06 -16.724032 0 679020 -16.724032 -16.724032 -9.2553715e-05 -0.000143739 -4.878496e-05 -8.5137187e-05 -16.724032 0 Loop time of 1.51855 on 1 procs for 525 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7237586885 -16.7240322527 -16.7240322527 Force two-norm initial, final = 0.0929293 1.03915e-07 Force max component initial, final = 0.0754416 8.45247e-08 Final line search alpha, max atom move = 1 8.45247e-08 Iterations, force evaluations = 525 1049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2539 | 1.2539 | 1.2539 | 0.0 | 82.57 Neigh | 0.018635 | 0.018635 | 0.018635 | 0.0 | 1.23 Comm | 0.038953 | 0.038953 | 0.038953 | 0.0 | 2.57 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.04 Other | | 0.2063 | | | 13.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63114 ave 63114 max 63114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63114 Ave neighs/atom = 544.086 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 : 679020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679020 -16.729092 -16.729092 -43.289222 57.744086 -74.299462 -113.31229 -16.729092 0 679100 -16.729321 -16.729321 0.493424 0.10775518 -0.12998345 1.5025003 -16.729321 0 679200 -16.729322 -16.729322 0.19157108 0.71350024 -0.21427737 0.075490383 -16.729322 0 679300 -16.729323 -16.729323 0.088937548 0.12194043 -0.12330734 0.26817955 -16.729323 0 679400 -16.729323 -16.729323 0.010306263 -0.0080202622 -0.035829047 0.074768097 -16.729323 0 679500 -16.729323 -16.729323 -0.0022730636 -0.0032028382 -0.0034600755 -0.00015627709 -16.729323 0 679600 -16.729323 -16.729323 0.00016006575 -0.00026903365 0.00014254951 0.00060668138 -16.729323 0 679700 -16.729323 -16.729323 0.00023614906 0.0001666856 0.00030966546 0.00023209613 -16.729323 0 679726 -16.729323 -16.729323 -4.8367446e-08 6.1898266e-07 -1.3849539e-06 6.208689e-07 -16.729323 0 Loop time of 2.39437 on 1 procs for 706 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 = -16.7290924951 -16.7293227193 -16.7293227193 Force two-norm initial, final = 0.0902291 3.09945e-08 Force max component initial, final = 0.0666433 6.3407e-09 Final line search alpha, max atom move = 0.5 3.17035e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9778 | 1.9778 | 1.9778 | 0.0 | 82.60 Neigh | 0.023328 | 0.023328 | 0.023328 | 0.0 | 0.97 Comm | 0.14673 | 0.14673 | 0.14673 | 0.0 | 6.13 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.03 Other | | 0.2455 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679726 -16.732736 -16.732736 -28.626315 70.125207 -80.153114 -75.851038 -16.732736 0 679800 -16.732844 -16.732844 0.18664486 0.75863165 0.99315097 -1.191848 -16.732844 0 679900 -16.732846 -16.732846 0.56833276 0.85934248 0.16060592 0.68504987 -16.732846 0 680000 -16.732846 -16.732846 0.113611 -0.12921365 0.17935825 0.29068839 -16.732846 0 680100 -16.732846 -16.732846 0.0069850679 0.062356173 -0.066844374 0.025443405 -16.732846 0 680200 -16.732846 -16.732846 0.0020841635 6.933699e-05 -0.00090861409 0.0070917676 -16.732846 0 680300 -16.732846 -16.732846 -0.0001723357 -0.00031338848 0.00074678004 -0.00095039864 -16.732846 0 680368 -16.732846 -16.732846 0.00044942855 0.00028998911 -7.8958275e-05 0.0011372548 -16.732846 0 Loop time of 1.53795 on 1 procs for 642 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 = -16.732735722 -16.7328461475 -16.7328461475 Force two-norm initial, final = 0.0787425 7.17036e-07 Force max component initial, final = 0.0471317 6.68759e-07 Final line search alpha, max atom move = 1 6.68759e-07 Iterations, force evaluations = 642 1283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3014 | 1.3014 | 1.3014 | 0.0 | 84.62 Neigh | 0.0019271 | 0.0019271 | 0.0019271 | 0.0 | 0.13 Comm | 0.074869 | 0.074869 | 0.074869 | 0.0 | 4.87 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.05 Other | | 0.1589 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62892 ave 62892 max 62892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62892 Ave neighs/atom = 542.172 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680368 -16.733083 -16.733083 -1.9617557 79.848872 -80.486393 -5.2477459 -16.733083 0 680400 -16.733096 -16.733096 -0.038979876 0.31068372 -0.216422 -0.21120135 -16.733096 0 680500 -16.733096 -16.733096 -0.0067591945 -0.0058314227 -0.021456805 0.0070106444 -16.733096 0 680564 -16.733096 -16.733096 -0.0012975714 -0.0010617318 -0.0014818012 -0.0013491812 -16.733096 0 Loop time of 0.668294 on 1 procs for 196 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7330829437 -16.733096331 -16.733096331 Force two-norm initial, final = 0.0667402 1.33861e-06 Force max component initial, final = 0.0473216 8.71448e-07 Final line search alpha, max atom move = 1 8.71448e-07 Iterations, force evaluations = 196 392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58651 | 0.58651 | 0.58651 | 0.0 | 87.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026426 | 0.026426 | 0.026426 | 0.0 | 3.95 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.01 Modify | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.03 Other | | 0.05508 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 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 : 680564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680564 -16.728776 -16.728776 35.833447 84.664754 -73.556764 96.392351 -16.728776 0 680600 -16.728926 -16.728926 -8.1850885 -5.1103785 -6.8789839 -12.565903 -16.728926 0 680700 -16.728935 -16.728935 0.33826922 0.1566799 1.1563775 -0.29824971 -16.728935 0 680800 -16.728936 -16.728936 0.094231275 -0.23554384 0.3164215 0.20181617 -16.728936 0 680900 -16.728936 -16.728936 0.11910282 0.50150627 0.25418925 -0.39838704 -16.728936 0 681000 -16.728936 -16.728936 -3.5883106e-05 -0.00037740354 4.9642912e-06 0.00026478993 -16.728936 0 681100 -16.728936 -16.728936 -5.2298115e-08 7.4465873e-07 -4.3020832e-07 -4.7134475e-07 -16.728936 0 681200 -16.728936 -16.728936 -2.5600077e-08 -3.0604692e-08 -1.4157284e-08 -3.2038254e-08 -16.728936 0 681274 -16.728936 -16.728936 2.8466511e-10 -1.1601852e-09 7.7050276e-10 1.2436777e-09 -16.728936 0 Loop time of 1.50772 on 1 procs for 710 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 = -16.7287761215 -16.7289360848 -16.7289360848 Force two-norm initial, final = 0.0896204 2.18316e-12 Force max component initial, final = 0.056673 7.31169e-13 Final line search alpha, max atom move = 0.5 3.65584e-13 Iterations, force evaluations = 710 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2369 | 1.2369 | 1.2369 | 0.0 | 82.04 Neigh | 0.0048714 | 0.0048714 | 0.0048714 | 0.0 | 0.32 Comm | 0.04456 | 0.04456 | 0.04456 | 0.0 | 2.96 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 0.05 Other | | 0.2203 | | | 14.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63202 ave 63202 max 63202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63202 Ave neighs/atom = 544.845 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 : 681274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681274 -16.71959 -16.71959 77.924981 81.92476 -59.812134 211.66232 -16.71959 0 681300 -16.720207 -16.720207 28.07906 30.316051 9.5689929 44.352136 -16.720207 0 681400 -16.720271 -16.720271 -0.064372198 -0.089700461 0.10085499 -0.20427113 -16.720271 0 681500 -16.720271 -16.720271 -0.097973311 -0.11732371 0.12689181 -0.30348803 -16.720271 0 681600 -16.720271 -16.720271 -0.00086843468 -0.00088620094 -0.0021945589 0.00047545582 -16.720271 0 681700 -16.720271 -16.720271 0.00012259628 0.00013372195 -1.923145e-05 0.00025329835 -16.720271 0 681800 -16.720271 -16.720271 -6.5577896e-06 -5.0711003e-06 -6.8111803e-06 -7.7910883e-06 -16.720271 0 681900 -16.720271 -16.720271 1.4197465e-06 1.1647098e-06 1.5616241e-06 1.5329057e-06 -16.720271 0 681950 -16.720271 -16.720271 -3.3242161e-08 -3.649039e-07 9.0650633e-07 -6.4132891e-07 -16.720271 0 Loop time of 2.07012 on 1 procs for 676 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7195898282 -16.7202711277 -16.7202711277 Force two-norm initial, final = 0.145949 6.88907e-10 Force max component initial, final = 0.124464 5.33336e-10 Final line search alpha, max atom move = 1 5.33336e-10 Iterations, force evaluations = 676 1351 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.738 | 1.738 | 1.738 | 0.0 | 83.96 Neigh | 0.040634 | 0.040634 | 0.040634 | 0.0 | 1.96 Comm | 0.085234 | 0.085234 | 0.085234 | 0.0 | 4.12 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.04 Other | | 0.2053 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681950 -16.706777 -16.706777 112.23953 68.177539 -44.077246 312.61829 -16.706777 0 682000 -16.708138 -16.708138 3.2560157 -19.999049 -2.9647879 32.731884 -16.708138 0 682100 -16.708165 -16.708165 0.30554448 0.45188734 0.50332093 -0.038574837 -16.708165 0 682200 -16.708166 -16.708166 0.043366573 -0.082502825 0.09654473 0.11605781 -16.708166 0 682300 -16.708166 -16.708166 0.0043707509 0.0078701286 0.0054601079 -0.00021798373 -16.708166 0 682400 -16.708166 -16.708166 -3.1347904e-05 -3.5785895e-06 -7.1924018e-05 -1.8541103e-05 -16.708166 0 682476 -16.708166 -16.708166 -1.7548234e-05 8.816825e-05 -9.439415e-05 -4.6418803e-05 -16.708166 0 Loop time of 1.61201 on 1 procs for 526 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 = -16.7067771172 -16.7081655977 -16.7081655977 Force two-norm initial, final = 0.202248 8.14747e-08 Force max component initial, final = 0.183888 5.55577e-08 Final line search alpha, max atom move = 1 5.55577e-08 Iterations, force evaluations = 526 1051 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2982 | 1.2982 | 1.2982 | 0.0 | 80.53 Neigh | 0.043582 | 0.043582 | 0.043582 | 0.0 | 2.70 Comm | 0.072525 | 0.072525 | 0.072525 | 0.0 | 4.50 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.03 Other | | 0.1971 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 Neighbor list builds = 24 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 : 682476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682476 -16.692321 -16.692321 132.81536 49.523544 -29.166263 378.08879 -16.692321 0 682500 -16.694102 -16.694102 22.843019 36.704228 86.965237 -55.140408 -16.694102 0 682600 -16.694232 -16.694232 1.0802544 0.58850831 -2.590653 5.242908 -16.694232 0 682700 -16.694234 -16.694234 0.75044488 0.92958946 1.3226607 -0.00091553449 -16.694234 0 682800 -16.694235 -16.694235 -0.070395906 0.46300018 -0.26808881 -0.40609908 -16.694235 0 682900 -16.694235 -16.694235 0.0037406468 0.007240241 0.011752496 -0.0077707963 -16.694235 0 682903 -16.694235 -16.694235 -5.4656109e-06 0.0010226253 -0.00082509951 -0.00021392263 -16.694235 0 Loop time of 1.15512 on 1 procs for 427 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6923209313 -16.6942345951 -16.6942345951 Force two-norm initial, final = 0.239755 2.31011e-06 Force max component initial, final = 0.222507 6.02221e-07 Final line search alpha, max atom move = 0.5 3.01111e-07 Iterations, force evaluations = 427 853 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97846 | 0.97846 | 0.97846 | 0.0 | 84.71 Neigh | 0.021789 | 0.021789 | 0.021789 | 0.0 | 1.89 Comm | 0.02606 | 0.02606 | 0.02606 | 0.0 | 2.26 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.01 Modify | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.04 Other | | 0.1282 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 Neighbor list builds = 18 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 : 682903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682903 -16.677831 -16.677831 140.333 32.041835 -17.436397 406.39356 -16.677831 0 683000 -16.679946 -16.679946 0.13774032 0.043092577 -2.8787819 3.2489103 -16.679946 0 683100 -16.679949 -16.679949 0.35187283 0.47776511 0.15091307 0.42694031 -16.679949 0 683200 -16.679949 -16.679949 0.0048775342 0.011762445 0.0047532406 -0.0018830827 -16.679949 0 683258 -16.679949 -16.679949 -5.4394202e-07 8.7699781e-07 2.6841271e-06 -5.192951e-06 -16.679949 0 Loop time of 0.680561 on 1 procs for 355 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 = -16.6778305787 -16.6799491618 -16.6799491618 Force two-norm initial, final = 0.255513 2.131e-07 Force max component initial, final = 0.239303 5.70266e-08 Final line search alpha, max atom move = 0.5 2.85133e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53407 | 0.53407 | 0.53407 | 0.0 | 78.47 Neigh | 0.020593 | 0.020593 | 0.020593 | 0.0 | 3.03 Comm | 0.021135 | 0.021135 | 0.021135 | 0.0 | 3.11 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.06 Other | | 0.1043 | | | 15.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63026 ave 63026 max 63026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63026 Ave neighs/atom = 543.328 Neighbor list builds = 21 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 : 683258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683258 -16.664301 -16.664301 133.13014 11.350829 -9.9726732 398.01228 -16.664301 0 683300 -16.666191 -16.666191 2.092527 18.832182 3.5994829 -16.154083 -16.666191 0 683400 -16.666302 -16.666302 -1.9396209 -1.5789136 -3.5324355 -0.70751351 -16.666302 0 683500 -16.666303 -16.666303 -0.27580322 0.26158614 -0.081460374 -1.0075354 -16.666303 0 683600 -16.666303 -16.666303 -0.015546464 -0.027799653 -0.019603979 0.00076423895 -16.666303 0 683700 -16.666303 -16.666303 0.001035434 0.0041523644 -0.0022847171 0.0012386547 -16.666303 0 683800 -16.666303 -16.666303 3.5024948e-05 -1.53807e-07 6.9945391e-05 3.5283261e-05 -16.666303 0 683900 -16.666303 -16.666303 4.1283988e-07 5.7116164e-07 2.8860934e-07 3.7874865e-07 -16.666303 0 683950 -16.666303 -16.666303 1.8675372e-08 2.3173603e-08 1.6843564e-08 1.6008947e-08 -16.666303 0 Loop time of 1.86772 on 1 procs for 692 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 = -16.664300948 -16.6663030212 -16.6663030212 Force two-norm initial, final = 0.249348 2.05092e-11 Force max component initial, final = 0.234517 1.36647e-11 Final line search alpha, max atom move = 1 1.36647e-11 Iterations, force evaluations = 692 1383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5721 | 1.5721 | 1.5721 | 0.0 | 84.17 Neigh | 0.017954 | 0.017954 | 0.017954 | 0.0 | 0.96 Comm | 0.085736 | 0.085736 | 0.085736 | 0.0 | 4.59 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.04 Other | | 0.191 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 17 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683950 -16.652114 -16.652114 122.74299 0.12439449 -5.080838 373.18541 -16.652114 0 684000 -16.653799 -16.653799 3.551219 22.071475 15.655701 -27.073518 -16.653799 0 684100 -16.653851 -16.653851 -2.2802113 -3.2529916 -2.4340862 -1.1535561 -16.653851 0 684200 -16.653851 -16.653851 0.26786967 -0.050974463 0.15384629 0.70073717 -16.653851 0 684300 -16.653851 -16.653851 -0.001128489 0.0038543338 0.022056253 -0.029296054 -16.653851 0 684400 -16.653851 -16.653851 1.892014e-05 -1.0877836e-05 -4.3149623e-05 0.00011078788 -16.653851 0 684405 -16.653851 -16.653851 -0.00078905221 -0.00079658763 -0.00078784177 -0.00078272724 -16.653851 0 Loop time of 1.45954 on 1 procs for 455 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 = -16.6521135009 -16.6538513644 -16.6538513644 Force two-norm initial, final = 0.233338 8.17735e-07 Force max component initial, final = 0.220029 4.70002e-07 Final line search alpha, max atom move = 1 4.70002e-07 Iterations, force evaluations = 455 907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2269 | 1.2269 | 1.2269 | 0.0 | 84.06 Neigh | 0.040743 | 0.040743 | 0.040743 | 0.0 | 2.79 Comm | 0.051898 | 0.051898 | 0.051898 | 0.0 | 3.56 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.024455 | 0.024455 | 0.024455 | 0.0 | 1.68 Other | | 0.1154 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62898 ave 62898 max 62898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62898 Ave neighs/atom = 542.224 Neighbor list builds = 21 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 : 684405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684405 -16.641439 -16.641439 109.96965 -6.1105159 -1.9737279 337.9932 -16.641439 0 684500 -16.642856 -16.642856 0.87641498 0.36043748 0.92458156 1.3442259 -16.642856 0 684600 -16.642857 -16.642857 -0.081244027 -0.11171804 -0.091291863 -0.040722177 -16.642857 0 684700 -16.642857 -16.642857 -0.004861004 0.0066367634 -0.016877308 -0.0043424675 -16.642857 0 684768 -16.642857 -16.642857 6.9570049e-07 -2.153041e-06 4.6307244e-06 -3.9058192e-07 -16.642857 0 Loop time of 0.754868 on 1 procs for 363 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6414387838 -16.642857413 -16.642857413 Force two-norm initial, final = 0.211035 1.6993e-07 Force max component initial, final = 0.199402 3.27973e-08 Final line search alpha, max atom move = 0.5 1.63987e-08 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54461 | 0.54461 | 0.54461 | 0.0 | 72.15 Neigh | 0.033571 | 0.033571 | 0.033571 | 0.0 | 4.45 Comm | 0.078845 | 0.078845 | 0.078845 | 0.0 | 10.44 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.05 Other | | 0.09739 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 Neighbor list builds = 21 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 : 684768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684768 -16.64286 -16.64286 -0.027080751 -0.0064185284 0.0098683979 -0.084692121 -16.64286 0 684800 -16.64286 -16.64286 -2.6148097e-05 4.6422638e-05 -2.6344345e-05 -9.8522584e-05 -16.64286 0 684801 -16.64286 -16.64286 -2.6148097e-05 4.6422638e-05 -2.6344345e-05 -9.8522584e-05 -16.64286 0 Loop time of 0.0607929 on 1 procs for 33 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6428604541 -16.6428604542 -16.6428604542 Force two-norm initial, final = 5.32816e-05 7.89952e-07 Force max component initial, final = 4.99935e-05 2.76134e-07 Final line search alpha, max atom move = 0.5 1.38067e-07 Iterations, force evaluations = 33 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053113 | 0.053113 | 0.053113 | 0.0 | 87.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019243 | 0.0019243 | 0.0019243 | 0.0 | 3.17 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.04 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.05 Other | | 0.005702 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684801 -16.632299 -16.632299 95.177172 -10.533692 -0.5568356 296.62204 -16.632299 0 684900 -16.633388 -16.633388 -0.42683804 -0.18603632 -0.39797676 -0.69650104 -16.633388 0 685000 -16.633391 -16.633391 -0.45298732 0.36269465 -1.1070599 -0.6145967 -16.633391 0 685100 -16.633391 -16.633391 -0.0028463527 0.0040045807 -0.0071385129 -0.005405126 -16.633391 0 685200 -16.633391 -16.633391 -0.00049342622 -0.0022861448 -0.0002156108 0.0010214769 -16.633391 0 685300 -16.633391 -16.633391 -3.6462068e-05 -4.8567638e-05 -2.1745786e-05 -3.9072779e-05 -16.633391 0 685400 -16.633391 -16.633391 -2.8203239e-09 8.4374844e-09 2.5791102e-09 -1.9477566e-08 -16.633391 0 685474 -16.633391 -16.633391 -6.7414082e-10 -7.4766243e-10 -9.2811352e-10 -3.4664652e-10 -16.633391 0 Loop time of 2.14531 on 1 procs for 673 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 = -16.6322994425 -16.6333907737 -16.6333907737 Force two-norm initial, final = 0.185057 8.66803e-13 Force max component initial, final = 0.175095 5.48114e-13 Final line search alpha, max atom move = 1 5.48114e-13 Iterations, force evaluations = 673 1345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6981 | 1.6981 | 1.6981 | 0.0 | 79.15 Neigh | 0.053903 | 0.053903 | 0.053903 | 0.0 | 2.51 Comm | 0.082206 | 0.082206 | 0.082206 | 0.0 | 3.83 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.01 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.03 Other | | 0.3103 | | | 14.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685474 -16.624609 -16.624609 79.817811 -13.557687 0.92093882 252.09018 -16.624609 0 685500 -16.625332 -16.625332 11.806971 22.653536 16.482823 -3.7154447 -16.625332 0 685600 -16.625406 -16.625406 -0.37563325 0.44852145 -0.60511704 -0.97030416 -16.625406 0 685700 -16.625407 -16.625407 -0.95057518 -1.0180522 -0.93429961 -0.89937372 -16.625407 0 685800 -16.625407 -16.625407 0.001722086 -0.012138255 0.051766739 -0.034462226 -16.625407 0 685900 -16.625407 -16.625407 2.8203234e-06 6.5120265e-05 -2.3812814e-05 -3.2846481e-05 -16.625407 0 686000 -16.625407 -16.625407 -2.9288308e-07 -1.3623574e-07 -2.75433e-07 -4.669805e-07 -16.625407 0 686100 -16.625407 -16.625407 -5.0891834e-08 -6.5662051e-09 4.8183363e-08 -1.9429266e-07 -16.625407 0 686200 -16.625407 -16.625407 9.5339296e-08 6.2707816e-08 1.2969276e-07 9.3617315e-08 -16.625407 0 686240 -16.625407 -16.625407 7.3596988e-10 1.571619e-09 6.1716032e-10 1.9130306e-11 -16.625407 0 Loop time of 1.55877 on 1 procs for 766 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 = -16.6246093352 -16.6254074646 -16.6254074646 Force two-norm initial, final = 0.157311 2.54595e-12 Force max component initial, final = 0.148885 9.28665e-13 Final line search alpha, max atom move = 1 9.28665e-13 Iterations, force evaluations = 766 1531 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3097 | 1.3097 | 1.3097 | 0.0 | 84.02 Neigh | 0.013847 | 0.013847 | 0.013847 | 0.0 | 0.89 Comm | 0.07706 | 0.07706 | 0.07706 | 0.0 | 4.94 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.05 Other | | 0.1572 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 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 : 686240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686240 -16.618284 -16.618284 65.296869 -13.619908 0.68901944 208.82149 -16.618284 0 686300 -16.618829 -16.618829 -0.83819318 4.1831724 3.5320466 -10.229799 -16.618829 0 686400 -16.618837 -16.618837 0.17401545 -0.22662116 0.45766025 0.29100726 -16.618837 0 686500 -16.618837 -16.618837 0.052410815 0.084855672 0.059102876 0.013273897 -16.618837 0 686600 -16.618837 -16.618837 0.00033100757 0.00031480036 0.00036044253 0.00031777981 -16.618837 0 686700 -16.618837 -16.618837 1.6236198e-05 -5.4817497e-05 -5.5737579e-05 0.00015926367 -16.618837 0 686800 -16.618837 -16.618837 -9.4481575e-06 1.0992415e-05 1.1425738e-05 -5.0762625e-05 -16.618837 0 686881 -16.618837 -16.618837 1.1878416e-05 -6.8609131e-06 -7.1164833e-06 4.9612645e-05 -16.618837 0 Loop time of 1.22037 on 1 procs for 641 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 = -16.6182838957 -16.6188374851 -16.6188374851 Force two-norm initial, final = 0.130302 3.26005e-08 Force max component initial, final = 0.123386 2.93146e-08 Final line search alpha, max atom move = 1 2.93146e-08 Iterations, force evaluations = 641 1281 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99961 | 0.99961 | 0.99961 | 0.0 | 81.91 Neigh | 0.025723 | 0.025723 | 0.025723 | 0.0 | 2.11 Comm | 0.047161 | 0.047161 | 0.047161 | 0.0 | 3.86 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.06 Other | | 0.1469 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686881 -16.613255 -16.613255 50.583296 -14.458851 0.12187907 166.08686 -16.613255 0 686900 -16.613569 -16.613569 -5.4560253 2.2452443 -7.8575262 -10.755794 -16.613569 0 687000 -16.61361 -16.61361 -1.968377 -2.051696 -5.8209385 1.9675035 -16.61361 0 687100 -16.613611 -16.613611 -0.30581779 -0.66888845 -0.55635928 0.30779437 -16.613611 0 687200 -16.613611 -16.613611 -0.14711106 -0.60590085 0.10967073 0.054896936 -16.613611 0 687300 -16.613611 -16.613611 0.035025896 0.053211008 0.032852372 0.019014309 -16.613611 0 687400 -16.613611 -16.613611 -0.0023955443 0.0047560897 -0.020919333 0.0089766107 -16.613611 0 687406 -16.613611 -16.613611 0.0023254913 0.00064481986 0.0083539749 -0.0020223209 -16.613611 0 Loop time of 1.51095 on 1 procs for 525 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 = -16.6132548083 -16.6136108085 -16.6136108085 Force two-norm initial, final = 0.103764 5.70878e-06 Force max component initial, final = 0.0981726 4.93932e-06 Final line search alpha, max atom move = 1 4.93932e-06 Iterations, force evaluations = 525 1049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3014 | 1.3014 | 1.3014 | 0.0 | 86.13 Neigh | 0.028097 | 0.028097 | 0.028097 | 0.0 | 1.86 Comm | 0.03177 | 0.03177 | 0.03177 | 0.0 | 2.10 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.04 Other | | 0.149 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 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 : 687406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687406 -16.609441 -16.609441 38.963878 -10.047699 0.58777975 126.35155 -16.609441 0 687500 -16.609648 -16.609648 0.56147128 -0.11157062 -0.098742954 1.8947274 -16.609648 0 687600 -16.609649 -16.609649 0.20405664 0.54397917 0.31790175 -0.24971098 -16.609649 0 687700 -16.609649 -16.609649 0.032489459 -0.02753736 0.065845021 0.059160717 -16.609649 0 687800 -16.609649 -16.609649 0.0010155982 0.00065160008 0.0015601552 0.00083503933 -16.609649 0 687900 -16.609649 -16.609649 0.0039881791 0.0034332562 0.0039431572 0.004588124 -16.609649 0 687920 -16.609649 -16.609649 0.00050958284 0.00043692368 0.0007022354 0.00038958944 -16.609649 0 Loop time of 1.34159 on 1 procs for 514 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 = -16.6094410542 -16.6096492653 -16.6096492653 Force two-norm initial, final = 0.07884 1.02847e-06 Force max component initial, final = 0.0747082 4.15302e-07 Final line search alpha, max atom move = 1 4.15302e-07 Iterations, force evaluations = 514 1027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1774 | 1.1774 | 1.1774 | 0.0 | 87.76 Neigh | 0.0066981 | 0.0066981 | 0.0066981 | 0.0 | 0.50 Comm | 0.042165 | 0.042165 | 0.042165 | 0.0 | 3.14 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.04 Other | | 0.1146 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 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 : 687920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687920 -16.606792 -16.606792 25.956361 -8.3220929 0.67208197 85.519093 -16.606792 0 688000 -16.60689 -16.60689 -2.6743817 -0.83380782 -3.9284873 -3.2608501 -16.60689 0 688100 -16.606892 -16.606892 -1.1036422 0.028848112 -0.31511808 -3.0246565 -16.606892 0 688200 -16.606893 -16.606893 -0.14175413 -0.37471664 -0.047020995 -0.0035247562 -16.606893 0 688300 -16.606893 -16.606893 0.0045440534 0.007085884 0.0013876288 0.0051586473 -16.606893 0 688400 -16.606893 -16.606893 2.6836599e-06 3.6079695e-06 3.2660428e-06 1.1769675e-06 -16.606893 0 688412 -16.606893 -16.606893 6.0536507e-08 8.1187483e-08 5.3082236e-08 4.7339803e-08 -16.606893 0 Loop time of 1.39828 on 1 procs for 492 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 = -16.606792289 -16.6068926046 -16.6068926046 Force two-norm initial, final = 0.0535295 1.6652e-10 Force max component initial, final = 0.0505773 4.80241e-11 Final line search alpha, max atom move = 0.5 2.40121e-11 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1892 | 1.1892 | 1.1892 | 0.0 | 85.05 Neigh | 0.0084178 | 0.0084178 | 0.0084178 | 0.0 | 0.60 Comm | 0.060658 | 0.060658 | 0.060658 | 0.0 | 4.34 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.04 Other | | 0.1393 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 688412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688412 -16.605277 -16.605277 14.638999 -5.327304 0.20326714 49.041033 -16.605277 0 688500 -16.60531 -16.60531 -0.48667812 -0.85507439 -0.059554648 -0.54540533 -16.60531 0 688600 -16.605311 -16.605311 -0.2898591 -0.50351588 -0.12908922 -0.2369722 -16.605311 0 688700 -16.605311 -16.605311 0.1191952 0.072061291 0.076545017 0.20897929 -16.605311 0 688800 -16.605311 -16.605311 0.0036847393 -0.0062672586 0.010299303 0.0070221731 -16.605311 0 688900 -16.605311 -16.605311 0.00060346796 0.0017365794 0.00066629625 -0.00059247181 -16.605311 0 689000 -16.605311 -16.605311 0.0006581785 0.00214966 0.00043496755 -0.00061009204 -16.605311 0 689100 -16.605311 -16.605311 0.00049035094 0.0011401385 0.00020978206 0.00012113222 -16.605311 0 689118 -16.605311 -16.605311 -4.0881003e-07 2.8801148e-05 1.4720011e-06 -3.149958e-05 -16.605311 0 Loop time of 1.24277 on 1 procs for 706 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 = -16.6052773084 -16.6053105803 -16.6053105803 Force two-norm initial, final = 0.0307149 1.26397e-07 Force max component initial, final = 0.0290085 2.54043e-08 Final line search alpha, max atom move = 0.5 1.27022e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0849 | 1.0849 | 1.0849 | 0.0 | 87.29 Neigh | 0.0050089 | 0.0050089 | 0.0050089 | 0.0 | 0.40 Comm | 0.038878 | 0.038878 | 0.038878 | 0.0 | 3.13 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.05 Other | | 0.1132 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689118 -16.604859 -16.604859 5.2042185 0.73487341 0.21452634 14.663256 -16.604859 0 689200 -16.604861 -16.604861 -0.025896593 -0.042581912 -0.026398752 -0.0087091153 -16.604861 0 689300 -16.604861 -16.604861 -3.1594766e-05 -9.8386404e-05 -1.1995004e-05 1.5597109e-05 -16.604861 0 689400 -16.604861 -16.604861 1.1681252e-06 2.4121757e-06 -1.3263876e-05 1.4356076e-05 -16.604861 0 689500 -16.604861 -16.604861 4.4536717e-07 1.3362179e-07 8.2335586e-08 1.1201441e-06 -16.604861 0 689554 -16.604861 -16.604861 1.567289e-08 1.3795991e-08 8.7825441e-09 2.4440134e-08 -16.604861 0 Loop time of 1.23751 on 1 procs for 436 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 = -16.6048586573 -16.6048614886 -16.6048614886 Force two-norm initial, final = 0.00910123 3.61687e-11 Force max component initial, final = 0.00867435 1.44581e-11 Final line search alpha, max atom move = 1 1.44581e-11 Iterations, force evaluations = 436 871 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99637 | 0.99637 | 0.99637 | 0.0 | 80.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036799 | 0.036799 | 0.036799 | 0.0 | 2.97 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.04 Other | | 0.2038 | | | 16.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 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 : 689554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689554 -16.605535 -16.605535 -7.801306 0.86021825 -2.2645541 -21.999582 -16.605535 0 689600 -16.605541 -16.605541 1.1468605 2.0284997 -0.56560153 1.9776834 -16.605541 0 689700 -16.605541 -16.605541 0.19550712 0.10944138 0.24500913 0.23207085 -16.605541 0 689800 -16.605541 -16.605541 0.011364238 0.0067122263 0.027940808 -0.0005603192 -16.605541 0 689900 -16.605541 -16.605541 0.0012689567 0.0034868428 0.0059191984 -0.005599171 -16.605541 0 689946 -16.605541 -16.605541 -6.9128622e-05 -0.00043360742 -0.00020766082 0.00043388237 -16.605541 0 Loop time of 0.993625 on 1 procs for 392 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 = -16.6055346923 -16.6055411914 -16.6055411914 Force two-norm initial, final = 0.0137132 3.87047e-07 Force max component initial, final = 0.0130147 2.56679e-07 Final line search alpha, max atom move = 1 2.56679e-07 Iterations, force evaluations = 392 783 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84049 | 0.84049 | 0.84049 | 0.0 | 84.59 Neigh | 0.0019879 | 0.0019879 | 0.0019879 | 0.0 | 0.20 Comm | 0.023178 | 0.023178 | 0.023178 | 0.0 | 2.33 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.04 Other | | 0.1274 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689946 -16.607314 -16.607314 -16.702263 5.3525793 -0.93619451 -54.523173 -16.607314 0 690000 -16.607354 -16.607354 4.0332422 4.1328148 2.8164664 5.1504454 -16.607354 0 690100 -16.607357 -16.607357 0.43889064 -0.61317259 0.11468407 1.8151604 -16.607357 0 690200 -16.607357 -16.607357 0.035184108 0.039260987 -0.14314255 0.20943388 -16.607357 0 690300 -16.607357 -16.607357 -0.00326045 -0.0023416955 -0.0065067429 -0.00093291164 -16.607357 0 690400 -16.607357 -16.607357 0.0040180469 -0.0013182645 0.020202291 -0.006829886 -16.607357 0 690476 -16.607357 -16.607357 -0.0033236636 0.0027404775 -0.002551586 -0.010159882 -16.607357 0 Loop time of 1.62148 on 1 procs for 530 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 = -16.6073141721 -16.607357259 -16.607357259 Force two-norm initial, final = 0.0340965 7.17693e-06 Force max component initial, final = 0.0322538 6.01016e-06 Final line search alpha, max atom move = 1 6.01016e-06 Iterations, force evaluations = 530 1059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3845 | 1.3845 | 1.3845 | 0.0 | 85.38 Neigh | 0.022672 | 0.022672 | 0.022672 | 0.0 | 1.40 Comm | 0.045881 | 0.045881 | 0.045881 | 0.0 | 2.83 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.03 Other | | 0.1678 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 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 : 690476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690476 -16.610242 -16.610242 -27.38995 6.7164795 -0.8897684 -87.99656 -16.610242 0 690500 -16.610342 -16.610342 -5.1015886 -17.78735 -3.6648315 6.147416 -16.610342 0 690600 -16.610355 -16.610355 1.0903207 2.1556468 0.77946322 0.3358521 -16.610355 0 690700 -16.610356 -16.610356 0.61922547 0.63881352 0.86912001 0.34974287 -16.610356 0 690800 -16.610356 -16.610356 0.39308765 0.016438467 1.1435198 0.019304668 -16.610356 0 690900 -16.610356 -16.610356 -0.17962509 -0.22630949 -0.20526862 -0.10729717 -16.610356 0 691000 -16.610356 -16.610356 -0.0009236575 -0.00028662148 -0.0012319557 -0.0012523954 -16.610356 0 691100 -16.610356 -16.610356 -3.8209963e-05 -2.0621186e-05 -4.4036967e-05 -4.9971734e-05 -16.610356 0 691200 -16.610356 -16.610356 -2.0670089e-07 -5.2094082e-07 -2.0620305e-07 1.0704122e-07 -16.610356 0 691300 -16.610356 -16.610356 1.9664182e-09 -4.243071e-08 2.6293708e-08 2.2036256e-08 -16.610356 0 691301 -16.610356 -16.610356 7.3916091e-09 4.1785596e-08 -7.3661777e-09 -1.2244591e-08 -16.610356 0 Loop time of 2.35213 on 1 procs for 825 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 = -16.6102424054 -16.6103563501 -16.6103563501 Force two-norm initial, final = 0.0549248 3.83185e-11 Force max component initial, final = 0.0520495 2.47111e-11 Final line search alpha, max atom move = 1 2.47111e-11 Iterations, force evaluations = 825 1649 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0324 | 2.0324 | 2.0324 | 0.0 | 86.41 Neigh | 0.044324 | 0.044324 | 0.044324 | 0.0 | 1.88 Comm | 0.088745 | 0.088745 | 0.088745 | 0.0 | 3.77 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.01 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.04 Other | | 0.1855 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 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 : 691301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691301 -16.614351 -16.614351 -37.558602 9.5167107 -0.23258037 -121.95994 -16.614351 0 691400 -16.61457 -16.61457 -0.068819255 -0.11181524 -1.0453996 0.95075708 -16.61457 0 691500 -16.614571 -16.614571 0.15229311 0.12379205 -0.025046869 0.35813415 -16.614571 0 691600 -16.614571 -16.614571 -0.028074099 0.19108967 -0.20886846 -0.066443505 -16.614571 0 691700 -16.614571 -16.614571 -0.0010967416 -0.0012080862 -0.00070323437 -0.0013789043 -16.614571 0 691800 -16.614571 -16.614571 -0.0012048517 -0.0016204645 -0.0027138313 0.00071974054 -16.614571 0 691900 -16.614571 -16.614571 3.0345327e-05 5.2064687e-05 5.4040406e-05 -1.506911e-05 -16.614571 0 692000 -16.614571 -16.614571 4.114323e-06 -2.3823863e-05 -2.7633874e-05 6.3800706e-05 -16.614571 0 692087 -16.614571 -16.614571 -1.339773e-06 -2.2718387e-06 -3.4652325e-07 -1.400957e-06 -16.614571 0 Loop time of 1.82957 on 1 procs for 786 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 = -16.6143506609 -16.614570887 -16.614570887 Force two-norm initial, final = 0.0760741 1.92149e-09 Force max component initial, final = 0.0721254 1.34317e-09 Final line search alpha, max atom move = 1 1.34317e-09 Iterations, force evaluations = 786 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5435 | 1.5435 | 1.5435 | 0.0 | 84.37 Neigh | 0.021105 | 0.021105 | 0.021105 | 0.0 | 1.15 Comm | 0.076918 | 0.076918 | 0.076918 | 0.0 | 4.20 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.04 Other | | 0.1871 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62994 ave 62994 max 62994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62994 Ave neighs/atom = 543.052 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 : 692087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692087 -16.619699 -16.619699 -48.027184 10.933693 -0.29548565 -154.71976 -16.619699 0 692100 -16.619991 -16.619991 8.0891126 8.1778829 6.318228 9.771227 -16.619991 0 692200 -16.620061 -16.620061 -0.43606486 -0.82957402 -0.39837181 -0.080248761 -16.620061 0 692300 -16.620061 -16.620061 -0.013982692 -0.031071909 -0.010973555 9.7386798e-05 -16.620061 0 692400 -16.620061 -16.620061 -0.0010317887 -0.012056654 -0.0067067303 0.015668019 -16.620061 0 692500 -16.620061 -16.620061 7.4163478e-05 0.00030054397 -0.00010447337 2.6419835e-05 -16.620061 0 692593 -16.620061 -16.620061 8.7709065e-06 9.9399267e-06 9.326705e-06 7.0460878e-06 -16.620061 0 Loop time of 1.21018 on 1 procs for 506 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 = -16.6196988845 -16.6200609903 -16.6200609903 Force two-norm initial, final = 0.0964945 9.14069e-09 Force max component initial, final = 0.0914759 5.87477e-09 Final line search alpha, max atom move = 1 5.87477e-09 Iterations, force evaluations = 506 1011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97712 | 0.97712 | 0.97712 | 0.0 | 80.74 Neigh | 0.026634 | 0.026634 | 0.026634 | 0.0 | 2.20 Comm | 0.043152 | 0.043152 | 0.043152 | 0.0 | 3.57 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.04 Other | | 0.1626 | | | 13.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63011 ave 63011 max 63011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63011 Ave neighs/atom = 543.198 Neighbor list builds = 23 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 : 692593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692593 -16.626365 -16.626365 -57.933964 12.531858 0.1459871 -186.47974 -16.626365 0 692600 -16.626726 -16.626726 1.2061991 4.6992368 -16.871995 15.791355 -16.626726 0 692700 -16.626904 -16.626904 -1.9350761 -0.16959285 -3.8489518 -1.7866836 -16.626904 0 692800 -16.626905 -16.626905 0.34157724 0.22711255 0.56543458 0.23218458 -16.626905 0 692900 -16.626905 -16.626905 -0.0013691575 -0.039109556 -0.067449741 0.10245182 -16.626905 0 693000 -16.626905 -16.626905 0.0030819516 0.0052378473 -0.001448518 0.0054565255 -16.626905 0 693100 -16.626905 -16.626905 0.00050860866 -1.6572771e-05 0.00027736376 0.001265035 -16.626905 0 693200 -16.626905 -16.626905 8.7774551e-07 -1.8253923e-06 1.5959215e-06 2.8627073e-06 -16.626905 0 693300 -16.626905 -16.626905 -2.2088252e-06 -2.1567989e-06 -2.0795408e-06 -2.3901358e-06 -16.626905 0 693400 -16.626905 -16.626905 8.7917381e-08 1.8383879e-08 2.5700321e-07 -1.1634945e-08 -16.626905 0 693413 -16.626905 -16.626905 1.5096106e-10 -8.5189184e-09 -4.9114259e-09 1.3883228e-08 -16.626905 0 Loop time of 2.25148 on 1 procs for 820 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 = -16.626364766 -16.6269045891 -16.6269045891 Force two-norm initial, final = 0.116358 1.18642e-11 Force max component initial, final = 0.110218 8.20559e-12 Final line search alpha, max atom move = 1 8.20559e-12 Iterations, force evaluations = 820 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8241 | 1.8241 | 1.8241 | 0.0 | 81.02 Neigh | 0.034759 | 0.034759 | 0.034759 | 0.0 | 1.54 Comm | 0.095834 | 0.095834 | 0.095834 | 0.0 | 4.26 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Modify | 0.013084 | 0.013084 | 0.013084 | 0.0 | 0.58 Other | | 0.2835 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62909 ave 62909 max 62909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62909 Ave neighs/atom = 542.319 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 : 693413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693413 -16.634427 -16.634427 -69.294146 11.167444 -0.56913275 -218.48075 -16.634427 0 693500 -16.635173 -16.635173 -4.6296933 1.7197536 -3.817793 -11.791041 -16.635173 0 693600 -16.635182 -16.635182 0.50590666 -0.98488323 1.0729249 1.4296783 -16.635182 0 693700 -16.635183 -16.635183 -0.3596813 -1.2411819 -0.18419579 0.34633376 -16.635183 0 693800 -16.635183 -16.635183 0.03532457 0.29598409 0.079105736 -0.26911612 -16.635183 0 693900 -16.635183 -16.635183 0.00054065905 -0.00017881812 -0.00055532938 0.0023561246 -16.635183 0 694000 -16.635183 -16.635183 -0.00027986177 -0.00047362568 9.4043783e-05 -0.00046000341 -16.635183 0 694100 -16.635183 -16.635183 1.1322601e-05 1.0422202e-05 1.5493133e-05 8.0524681e-06 -16.635183 0 694200 -16.635183 -16.635183 4.7420402e-08 -2.4944415e-08 1.3589469e-07 3.1310935e-08 -16.635183 0 694300 -16.635183 -16.635183 -6.7977364e-09 3.0750295e-10 -2.2990818e-09 -1.840163e-08 -16.635183 0 694371 -16.635183 -16.635183 5.3740604e-09 -3.244242e-09 2.0122477e-08 -7.5605356e-10 -16.635183 0 Loop time of 2.60717 on 1 procs for 958 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6344265976 -16.6351831028 -16.6351831028 Force two-norm initial, final = 0.136267 1.2092e-11 Force max component initial, final = 0.129081 1.18838e-11 Final line search alpha, max atom move = 1 1.18838e-11 Iterations, force evaluations = 958 1915 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2356 | 2.2356 | 2.2356 | 0.0 | 85.75 Neigh | 0.020654 | 0.020654 | 0.020654 | 0.0 | 0.79 Comm | 0.087497 | 0.087497 | 0.087497 | 0.0 | 3.36 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.0011094 | 0.0011094 | 0.0011094 | 0.0 | 0.04 Other | | 0.262 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62909 ave 62909 max 62909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62909 Ave neighs/atom = 542.319 Neighbor list builds = 19 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694371 -16.643947 -16.643947 -80.102546 8.3039184 0.38957693 -249.00113 -16.643947 0 694400 -16.644872 -16.644872 5.7464493 4.7801995 -5.2513485 17.710497 -16.644872 0 694500 -16.644951 -16.644951 -0.52307232 -3.6380655 0.68060374 1.3882448 -16.644951 0 694600 -16.644952 -16.644952 0.95931062 0.22425095 0.070170254 2.5835106 -16.644952 0 694700 -16.644952 -16.644952 -0.00035770017 -0.011286311 -0.25635472 0.26656793 -16.644952 0 694800 -16.644952 -16.644952 -0.004450181 -0.0036300437 -0.0018067456 -0.0079137538 -16.644952 0 694900 -16.644952 -16.644952 -9.9776668e-05 -4.4236366e-05 -0.00014257428 -0.00011251936 -16.644952 0 695000 -16.644952 -16.644952 -1.4483568e-07 -1.2100261e-07 -1.9158918e-07 -1.2191524e-07 -16.644952 0 695100 -16.644952 -16.644952 8.2721498e-09 -2.9404693e-10 1.1489729e-08 1.3620767e-08 -16.644952 0 695200 -16.644952 -16.644952 -6.6203338e-09 -7.184788e-09 -6.2691927e-09 -6.4070208e-09 -16.644952 0 695283 -16.644952 -16.644952 4.3712287e-10 4.0552166e-10 3.6708541e-10 5.3876154e-10 -16.644952 0 Loop time of 2.83124 on 1 procs for 912 steps with 116 atoms 53.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6439472178 -16.6449523613 -16.6449523613 Force two-norm initial, final = 0.15529 5.41437e-13 Force max component initial, final = 0.147045 3.18163e-13 Final line search alpha, max atom move = 1 3.18163e-13 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3648 | 2.3648 | 2.3648 | 0.0 | 83.52 Neigh | 0.096097 | 0.096097 | 0.096097 | 0.0 | 3.39 Comm | 0.073476 | 0.073476 | 0.073476 | 0.0 | 2.60 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.01 Modify | 0.00099969 | 0.00099969 | 0.00099969 | 0.0 | 0.04 Other | | 0.2956 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 29 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695283 -16.654956 -16.654956 -91.179985 3.6724284 1.7977745 -279.01016 -16.654956 0 695300 -16.656044 -16.656044 -5.6019999 -9.8329763 -14.694913 7.7218899 -16.656044 0 695400 -16.656232 -16.656232 -2.3178488 -5.3097814 -2.0661292 0.42236415 -16.656232 0 695500 -16.656234 -16.656234 -0.10343055 0.0031710268 -0.18608093 -0.12738175 -16.656234 0 695600 -16.656234 -16.656234 -0.011584201 -0.0085208159 0.0010185634 -0.027250351 -16.656234 0 695700 -16.656234 -16.656234 0.0014247748 -0.0017242444 0.0046191778 0.0013793909 -16.656234 0 695800 -16.656234 -16.656234 1.2105356e-05 4.3187991e-05 2.2292221e-05 -2.9164144e-05 -16.656234 0 695900 -16.656234 -16.656234 1.5905618e-07 1.4627058e-06 -2.982179e-07 -6.8731941e-07 -16.656234 0 695908 -16.656234 -16.656234 3.7977661e-07 1.1047352e-06 2.0589069e-07 -1.7129606e-07 -16.656234 0 Loop time of 1.11531 on 1 procs for 625 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 = -16.6549559428 -16.6562337151 -16.6562337151 Force two-norm initial, final = 0.17394 6.8703e-10 Force max component initial, final = 0.16468 6.5161e-10 Final line search alpha, max atom move = 1 6.5161e-10 Iterations, force evaluations = 625 1249 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94181 | 0.94181 | 0.94181 | 0.0 | 84.44 Neigh | 0.024132 | 0.024132 | 0.024132 | 0.0 | 2.16 Comm | 0.03769 | 0.03769 | 0.03769 | 0.0 | 3.38 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.06 Other | | 0.1108 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62978 ave 62978 max 62978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62978 Ave neighs/atom = 542.914 Neighbor list builds = 21 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 : 695908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695908 -16.667394 -16.667394 -100.23944 -3.9435169 3.4242939 -300.1991 -16.667394 0 696000 -16.668917 -16.668917 1.2456476 1.801335 1.8265297 0.10907795 -16.668917 0 696100 -16.668926 -16.668926 0.085493734 0.13906642 0.56704654 -0.44963176 -16.668926 0 696200 -16.668926 -16.668926 0.0035759055 0.0059107229 0.0016876334 0.0031293603 -16.668926 0 696270 -16.668926 -16.668926 -9.1931092e-08 1.4543739e-06 5.1507451e-07 -2.2452417e-06 -16.668926 0 Loop time of 0.759212 on 1 procs for 362 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 = -16.6673944565 -16.668925978 -16.668925978 Force two-norm initial, final = 0.187471 3.27224e-08 Force max component initial, final = 0.177083 5.93033e-09 Final line search alpha, max atom move = 0.5 2.96516e-09 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64242 | 0.64242 | 0.64242 | 0.0 | 84.62 Neigh | 0.019427 | 0.019427 | 0.019427 | 0.0 | 2.56 Comm | 0.034329 | 0.034329 | 0.034329 | 0.0 | 4.52 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.01 Modify | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.05 Other | | 0.0626 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63018 ave 63018 max 63018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63018 Ave neighs/atom = 543.259 Neighbor list builds = 17 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696270 -16.681002 -16.681002 -105.94749 -12.32231 8.3458982 -313.86606 -16.681002 0 696300 -16.682601 -16.682601 -9.6462753 -8.3494968 -15.477023 -5.1123056 -16.682601 0 696400 -16.68272 -16.68272 -1.3846349 -3.5879344 0.48262873 -1.0485991 -16.68272 0 696500 -16.68272 -16.68272 -0.014906617 0.22694112 -0.62867303 0.35701206 -16.68272 0 696600 -16.68272 -16.68272 -0.00013813832 0.00090116415 0.0003079737 -0.0016235528 -16.68272 0 696636 -16.68272 -16.68272 1.1728955e-05 9.9002631e-05 -1.0365706e-05 -5.345006e-05 -16.68272 0 Loop time of 0.774556 on 1 procs for 366 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6810015615 -16.6827203957 -16.6827203957 Force two-norm initial, final = 0.196445 7.7163e-07 Force max component initial, final = 0.185029 1.66137e-07 Final line search alpha, max atom move = 0.5 8.30683e-08 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60874 | 0.60874 | 0.60874 | 0.0 | 78.59 Neigh | 0.019172 | 0.019172 | 0.019172 | 0.0 | 2.48 Comm | 0.039031 | 0.039031 | 0.039031 | 0.0 | 5.04 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.05 Other | | 0.1071 | | | 13.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63114 ave 63114 max 63114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63114 Ave neighs/atom = 544.086 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696636 -16.695207 -16.695207 -108.07888 -25.218555 14.950811 -313.9689 -16.695207 0 696700 -16.696941 -16.696941 22.129575 -9.250284 41.914612 33.724397 -16.696941 0 696800 -16.696972 -16.696972 1.0592117 2.0638694 -0.20815225 1.3219178 -16.696972 0 696900 -16.696972 -16.696972 -0.66589821 -1.5683409 -0.41669332 -0.012660386 -16.696972 0 697000 -16.696972 -16.696972 -0.0070294109 0.34314613 0.016774777 -0.38100914 -16.696972 0 697100 -16.696972 -16.696972 0.0020933773 0.0042990943 0.0011422274 0.00083881008 -16.696972 0 697200 -16.696972 -16.696972 0.00036640137 0.000233265 0.00037279422 0.00049314488 -16.696972 0 697300 -16.696972 -16.696972 2.5658576e-08 -1.9664727e-06 1.0225859e-06 1.0208625e-06 -16.696972 0 697400 -16.696972 -16.696972 1.4170891e-07 5.0764741e-08 2.1886649e-07 1.5549549e-07 -16.696972 0 697500 -16.696972 -16.696972 2.1663607e-09 3.9453994e-09 5.022142e-09 -2.4684593e-09 -16.696972 0 697573 -16.696972 -16.696972 5.8128032e-10 -2.4423064e-10 -4.9619586e-10 2.4842675e-09 -16.696972 0 Loop time of 2.09188 on 1 procs for 937 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 = -16.6952074211 -16.696972397 -16.696972397 Force two-norm initial, final = 0.197346 1.90517e-12 Force max component initial, final = 0.184972 1.46373e-12 Final line search alpha, max atom move = 1 1.46373e-12 Iterations, force evaluations = 937 1873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7736 | 1.7736 | 1.7736 | 0.0 | 84.78 Neigh | 0.036203 | 0.036203 | 0.036203 | 0.0 | 1.73 Comm | 0.057365 | 0.057365 | 0.057365 | 0.0 | 2.74 Output | 0.015874 | 0.015874 | 0.015874 | 0.0 | 0.76 Modify | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 0.05 Other | | 0.2079 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 697573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697573 -16.709032 -16.709032 -103.04348 -40.888672 24.942158 -293.18392 -16.709032 0 697600 -16.710457 -16.710457 34.988455 24.780464 73.545036 6.6398665 -16.710457 0 697700 -16.710589 -16.710589 -0.2036684 -0.56909059 -0.1406931 0.098778469 -16.710589 0 697800 -16.710589 -16.710589 0.030285813 0.024385375 -0.022576762 0.089048824 -16.710589 0 697900 -16.710589 -16.710589 0.0028321251 0.0047528928 0.0015578459 0.0021856367 -16.710589 0 698000 -16.710589 -16.710589 0.0001187873 0.00013652085 0.00010066536 0.0001191757 -16.710589 0 698100 -16.710589 -16.710589 -4.9949847e-05 -5.0161059e-05 -5.7142493e-05 -4.2545989e-05 -16.710589 0 698200 -16.710589 -16.710589 5.8814929e-06 6.6649538e-06 6.5092366e-06 4.4702885e-06 -16.710589 0 698279 -16.710589 -16.710589 6.5059063e-09 -2.9563395e-08 2.4956408e-08 2.4124705e-08 -16.710589 0 Loop time of 1.60855 on 1 procs for 706 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7090317681 -16.7105893475 -16.7105893475 Force two-norm initial, final = 0.186003 5.10475e-10 Force max component initial, final = 0.172618 1.3694e-10 Final line search alpha, max atom move = 0.5 6.84701e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3303 | 1.3303 | 1.3303 | 0.0 | 82.70 Neigh | 0.021164 | 0.021164 | 0.021164 | 0.0 | 1.32 Comm | 0.042189 | 0.042189 | 0.042189 | 0.0 | 2.62 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.05 Other | | 0.214 | | | 13.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698279 -16.720959 -16.720959 -89.249074 -58.34358 37.975532 -247.37917 -16.720959 0 698300 -16.721938 -16.721938 -24.569879 -59.511199 -12.177035 -2.0214041 -16.721938 0 698400 -16.722051 -16.722051 -4.4175343 -7.3132458 8.2937077 -14.233065 -16.722051 0 698500 -16.722052 -16.722052 0.65112652 1.2017548 0.25970888 0.49191592 -16.722052 0 698600 -16.722052 -16.722052 -0.021491926 -0.044402035 0.0084328152 -0.028506558 -16.722052 0 698700 -16.722052 -16.722052 0.00050527537 -0.022340291 -0.00376574 0.027621857 -16.722052 0 698800 -16.722052 -16.722052 0.010194625 0.0059328187 0.013660798 0.010990259 -16.722052 0 698807 -16.722052 -16.722052 0.0085262592 0.020811414 0.005037389 -0.00027002581 -16.722052 0 Loop time of 1.37152 on 1 procs for 528 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 = -16.7209594844 -16.7220524262 -16.7220524262 Force two-norm initial, final = 0.160459 1.28421e-05 Force max component initial, final = 0.145567 1.22407e-05 Final line search alpha, max atom move = 1 1.22407e-05 Iterations, force evaluations = 528 1055 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1182 | 1.1182 | 1.1182 | 0.0 | 81.53 Neigh | 0.02918 | 0.02918 | 0.02918 | 0.0 | 2.13 Comm | 0.032434 | 0.032434 | 0.032434 | 0.0 | 2.36 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.04 Other | | 0.1911 | | | 13.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63210 ave 63210 max 63210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63210 Ave neighs/atom = 544.914 Neighbor list builds = 11 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 : 698807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698807 -16.72931 -16.72931 -63.521879 -77.050118 54.980638 -168.49616 -16.72931 0 698900 -16.729811 -16.729811 -3.1100364 -4.1303358 -2.9863812 -2.2133921 -16.729811 0 699000 -16.729814 -16.729814 -0.24747877 -0.49976026 0.26194715 -0.50462319 -16.729814 0 699100 -16.729814 -16.729814 0.036218138 -0.017873487 -0.073624059 0.20015196 -16.729814 0 699200 -16.729814 -16.729814 0.033173607 0.035888418 0.034964186 0.028668218 -16.729814 0 699300 -16.729814 -16.729814 -0.0041505272 -9.603001e-05 0.00069772947 -0.013053281 -16.729814 0 699400 -16.729814 -16.729814 -0.0018200365 -0.005192934 -0.0037035119 0.0034363365 -16.729814 0 699500 -16.729814 -16.729814 0.0034933536 0.0039945455 0.0032762857 0.0032092297 -16.729814 0 699553 -16.729814 -16.729814 5.8198516e-08 2.8927126e-06 -2.2639565e-07 -2.4917214e-06 -16.729814 0 Loop time of 1.91873 on 1 procs for 746 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7293097819 -16.7298140691 -16.7298140691 Force two-norm initial, final = 0.119553 1.51042e-08 Force max component initial, final = 0.0991041 3.58258e-09 Final line search alpha, max atom move = 0.5 1.79129e-09 Iterations, force evaluations = 746 1491 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6321 | 1.6321 | 1.6321 | 0.0 | 85.06 Neigh | 0.024478 | 0.024478 | 0.024478 | 0.0 | 1.28 Comm | 0.047218 | 0.047218 | 0.047218 | 0.0 | 2.46 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.04 Other | | 0.2139 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 699553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699553 -16.732908 -16.732908 -25.775672 -79.788259 71.726632 -69.265388 -16.732908 0 699600 -16.732998 -16.732998 1.6613575 2.8906084 3.9067536 -1.8132895 -16.732998 0 699700 -16.733002 -16.733002 -0.091334584 -0.0576465 -0.14286745 -0.073489806 -16.733002 0 699800 -16.733002 -16.733002 -0.0013147603 -0.0013116771 -0.0014943765 -0.0011382273 -16.733002 0 699900 -16.733002 -16.733002 -1.5603157e-05 -1.9364632e-05 5.1765774e-06 -3.2621417e-05 -16.733002 0 699908 -16.733002 -16.733002 -2.3774966e-08 -2.962334e-07 -8.8574135e-07 1.1106499e-06 -16.733002 0 Loop time of 0.77687 on 1 procs for 355 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 = -16.7329078713 -16.7330022859 -16.7330022859 Force two-norm initial, final = 0.0766854 1.89056e-08 Force max component initial, final = 0.0469149 4.59225e-09 Final line search alpha, max atom move = 0.5 2.29613e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68559 | 0.68559 | 0.68559 | 0.0 | 88.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020412 | 0.020412 | 0.020412 | 0.0 | 2.63 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.05 Other | | 0.07039 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 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 : 699908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699908 -16.731934 -16.731934 8.9207496 -79.45409 82.541188 23.67515 -16.731934 0 700000 -16.731956 -16.731956 0.39090737 -0.2434001 0.78407586 0.63204637 -16.731956 0 700100 -16.731956 -16.731956 0.048407071 0.0039728663 0.13788447 0.0033638711 -16.731956 0 700200 -16.731956 -16.731956 0.020718234 0.048251508 0.039559794 -0.025656599 -16.731956 0 700300 -16.731956 -16.731956 0.018925522 -0.0030619376 0.037016414 0.022822089 -16.731956 0 700400 -16.731956 -16.731956 0.00079258794 0.00065937455 0.00031717112 0.0014012182 -16.731956 0 700500 -16.731956 -16.731956 0.0018156737 0.003331712 -0.00041245995 0.002527769 -16.731956 0 700600 -16.731956 -16.731956 0.00064524399 -0.00030428842 0.0011975724 0.001042448 -16.731956 0 700700 -16.731956 -16.731956 -2.9764599e-05 -8.4502034e-05 2.9405478e-05 -3.4197243e-05 -16.731956 0 700800 -16.731956 -16.731956 -3.9684777e-06 -4.2835155e-06 3.2659145e-06 -1.0887832e-05 -16.731956 0 700900 -16.731956 -16.731956 -5.283059e-09 -5.1909303e-09 -6.052603e-09 -4.6056437e-09 -16.731956 0 700912 -16.731956 -16.731956 -4.4067463e-09 1.2036472e-08 -1.7476237e-08 -7.7804747e-09 -16.731956 0 Loop time of 2.71474 on 1 procs for 1004 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 = -16.7319338613 -16.7319560114 -16.7319560114 Force two-norm initial, final = 0.068988 1.61246e-11 Force max component initial, final = 0.048528 1.02724e-11 Final line search alpha, max atom move = 1 1.02724e-11 Iterations, force evaluations = 1004 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3672 | 2.3672 | 2.3672 | 0.0 | 87.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064728 | 0.064728 | 0.064728 | 0.0 | 2.38 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.01 Modify | 0.0011601 | 0.0011601 | 0.0011601 | 0.0 | 0.04 Other | | 0.2813 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 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 : 700912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700912 -16.727803 -16.727803 35.027735 -71.869158 85.09281 91.859552 -16.727803 0 701000 -16.727948 -16.727948 -5.6320061 -5.535235 -6.8855485 -4.475235 -16.727948 0 701100 -16.727949 -16.727949 0.029058391 0.017288137 0.031556659 0.038330378 -16.727949 0 701189 -16.727949 -16.727949 -0.000444667 -0.00042659576 -0.00011111426 -0.00079629099 -16.727949 0 Loop time of 0.841589 on 1 procs for 277 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7278028702 -16.727948704 -16.727948704 Force two-norm initial, final = 0.0873711 6.13546e-07 Force max component initial, final = 0.0540085 4.68155e-07 Final line search alpha, max atom move = 1 4.68155e-07 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69111 | 0.69111 | 0.69111 | 0.0 | 82.12 Neigh | 0.011777 | 0.011777 | 0.011777 | 0.0 | 1.40 Comm | 0.017945 | 0.017945 | 0.017945 | 0.0 | 2.13 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.04 Other | | 0.1204 | | | 14.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701189 -16.722228 -16.722228 50.412064 -58.586997 80.327844 129.49534 -16.722228 0 701200 -16.722435 -16.722435 -16.889669 -71.660047 -6.653061 27.644102 -16.722435 0 701300 -16.722492 -16.722492 -0.74222186 -0.71607406 -0.81723321 -0.6933583 -16.722492 0 701400 -16.722492 -16.722492 -0.0014695291 0.025596554 -0.010026423 -0.019978719 -16.722492 0 701500 -16.722492 -16.722492 0.00043629441 0.00026855742 -0.00046437206 0.0015046979 -16.722492 0 701600 -16.722492 -16.722492 -0.00078971012 -0.0011674648 0.00016785072 -0.0013695163 -16.722492 0 701700 -16.722492 -16.722492 1.4918735e-06 -4.6792986e-06 1.1450874e-05 -2.2959549e-06 -16.722492 0 701800 -16.722492 -16.722492 8.1066607e-07 6.9209577e-07 1.7753038e-06 -3.540132e-08 -16.722492 0 701900 -16.722492 -16.722492 1.5937999e-09 2.1057681e-09 5.2664085e-09 -2.5907768e-09 -16.722492 0 701947 -16.722492 -16.722492 2.946277e-11 5.7044363e-10 4.0725007e-10 -8.8930539e-10 -16.722492 0 Loop time of 2.00828 on 1 procs for 758 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7222278977 -16.7224924271 -16.7224924271 Force two-norm initial, final = 0.10018 1.21048e-12 Force max component initial, final = 0.0761476 5.22915e-13 Final line search alpha, max atom move = 1 5.22915e-13 Iterations, force evaluations = 758 1515 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6837 | 1.6837 | 1.6837 | 0.0 | 83.84 Neigh | 0.020912 | 0.020912 | 0.020912 | 0.0 | 1.04 Comm | 0.045769 | 0.045769 | 0.045769 | 0.0 | 2.28 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.04 Other | | 0.2569 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 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 : 701947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701947 -16.716528 -16.716528 54.387909 -47.794381 70.858321 140.09979 -16.716528 0 702000 -16.71681 -16.71681 0.95317558 1.5111863 0.57452708 0.77381339 -16.71681 0 702100 -16.716817 -16.716817 0.44262737 0.54576782 0.82142762 -0.039313346 -16.716817 0 702200 -16.716818 -16.716818 -0.21299743 -0.15596517 -0.067222056 -0.41580507 -16.716818 0 702300 -16.716818 -16.716818 -0.0060193905 0.20498854 -0.098845507 -0.1242012 -16.716818 0 702400 -16.716818 -16.716818 -0.00010447951 0.00033299141 0.00035216293 -0.00099859286 -16.716818 0 702500 -16.716818 -16.716818 -6.1146171e-05 -5.2995846e-05 -6.6545987e-05 -6.3896681e-05 -16.716818 0 702600 -16.716818 -16.716818 -7.9105556e-07 -3.7863578e-06 -1.5323696e-06 2.9455607e-06 -16.716818 0 702668 -16.716818 -16.716818 6.4682842e-10 -9.0474333e-10 3.0788988e-09 -2.3367023e-10 -16.716818 0 Loop time of 2.18369 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 = linesearch alpha is zero Energy initial, next-to-last, final = -16.7165278542 -16.7168175514 -16.7168175514 Force two-norm initial, final = 0.101093 6.31113e-11 Force max component initial, final = 0.0824014 1.30954e-11 Final line search alpha, max atom move = 0.5 6.54768e-12 Iterations, force evaluations = 721 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8669 | 1.8669 | 1.8669 | 0.0 | 85.49 Neigh | 0.048141 | 0.048141 | 0.048141 | 0.0 | 2.20 Comm | 0.066321 | 0.066321 | 0.066321 | 0.0 | 3.04 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.03 Other | | 0.2014 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 702668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702668 -16.711487 -16.711487 46.656641 -38.140874 55.96496 122.14584 -16.711487 0 702700 -16.711704 -16.711704 4.5174441 3.8025884 2.4885262 7.2612176 -16.711704 0 702800 -16.711717 -16.711717 0.22222731 0.28436443 0.15671468 0.22560283 -16.711717 0 702900 -16.711717 -16.711717 0.3818584 0.47076214 0.40810623 0.26670682 -16.711717 0 703000 -16.711717 -16.711717 0.12769489 0.19882788 0.1183823 0.065874496 -16.711717 0 703100 -16.711717 -16.711717 -0.061935915 -0.09026481 0.042198003 -0.13774094 -16.711717 0 703178 -16.711717 -16.711717 0.0012115906 -0.0043372044 0.0035382485 0.0044337279 -16.711717 0 Loop time of 1.52913 on 1 procs for 510 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7114869158 -16.7117168607 -16.7117168607 Force two-norm initial, final = 0.0864538 4.22485e-06 Force max component initial, final = 0.0718585 2.60826e-06 Final line search alpha, max atom move = 1 2.60826e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2456 | 1.2456 | 1.2456 | 0.0 | 81.46 Neigh | 0.022946 | 0.022946 | 0.022946 | 0.0 | 1.50 Comm | 0.084908 | 0.084908 | 0.084908 | 0.0 | 5.55 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.04 Other | | 0.1749 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 703178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703178 -16.707517 -16.707517 37.204791 -27.244319 41.52347 97.335223 -16.707517 0 703200 -16.707647 -16.707647 0.047465031 10.307608 6.3984729 -16.563686 -16.707647 0 703300 -16.707662 -16.707662 -0.34622181 -0.93728901 -0.028083216 -0.073293204 -16.707662 0 703400 -16.707663 -16.707663 0.32120355 0.13428254 0.51215943 0.31716867 -16.707663 0 703500 -16.707663 -16.707663 -0.014113946 -0.14644205 -0.046770035 0.15087025 -16.707663 0 703600 -16.707663 -16.707663 0.015960715 0.052954058 0.010648451 -0.015720364 -16.707663 0 703700 -16.707663 -16.707663 0.0016080387 0.0040503974 0.0054019855 -0.0046282667 -16.707663 0 703772 -16.707663 -16.707663 -8.8962036e-05 -6.2674365e-05 -0.00010357409 -0.00010063765 -16.707663 0 Loop time of 1.46393 on 1 procs for 594 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 = -16.7075172887 -16.7076626598 -16.7076626598 Force two-norm initial, final = 0.0677254 1.01877e-07 Force max component initial, final = 0.0572744 6.09534e-08 Final line search alpha, max atom move = 1 6.09534e-08 Iterations, force evaluations = 594 1187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2169 | 1.2169 | 1.2169 | 0.0 | 83.13 Neigh | 0.010505 | 0.010505 | 0.010505 | 0.0 | 0.72 Comm | 0.084183 | 0.084183 | 0.084183 | 0.0 | 5.75 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.04 Other | | 0.1516 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63274 ave 63274 max 63274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63274 Ave neighs/atom = 545.466 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 : 703772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703772 -16.704856 -16.704856 25.082205 -16.662708 26.33728 65.572042 -16.704856 0 703800 -16.704917 -16.704917 4.5392176 1.0508068 4.7856115 7.7812346 -16.704917 0 703900 -16.704922 -16.704922 0.2702584 0.15620184 0.33821848 0.31635487 -16.704922 0 704000 -16.704922 -16.704922 -0.016243862 -0.025604779 -0.048011229 0.024884421 -16.704922 0 704100 -16.704922 -16.704922 -0.034819006 -0.099784711 0.0012432312 -0.0059155396 -16.704922 0 704145 -16.704922 -16.704922 -4.5920034e-05 0.0011173937 -0.0014623027 0.00020714887 -16.704922 0 Loop time of 1.14802 on 1 procs for 373 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 = -16.7048555626 -16.7049223008 -16.7049223008 Force two-norm initial, final = 0.0450594 1.76942e-06 Force max component initial, final = 0.0385907 8.60683e-07 Final line search alpha, max atom move = 0.5 4.30341e-07 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9085 | 0.9085 | 0.9085 | 0.0 | 79.14 Neigh | 0.0058331 | 0.0058331 | 0.0058331 | 0.0 | 0.51 Comm | 0.05293 | 0.05293 | 0.05293 | 0.0 | 4.61 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.03 Other | | 0.1803 | | | 15.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63202 ave 63202 max 63202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63202 Ave neighs/atom = 544.845 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 : 704145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704145 -16.703612 -16.703612 11.195043 -8.8426629 11.883029 30.544762 -16.703612 0 704200 -16.703626 -16.703626 0.19553028 1.4938933 0.47982432 -1.3871268 -16.703626 0 704300 -16.703626 -16.703626 -0.011908768 -0.1684032 0.061128926 0.071547966 -16.703626 0 704400 -16.703627 -16.703627 0.11244885 0.21589979 0.18793277 -0.066486018 -16.703627 0 704500 -16.703627 -16.703627 0.0013885904 0.00163643 0.0011057015 0.0014236397 -16.703627 0 704600 -16.703627 -16.703627 5.5563951e-06 -1.4157149e-05 2.9695415e-05 1.1309187e-06 -16.703627 0 704700 -16.703627 -16.703627 -1.134977e-07 -1.0981486e-07 -1.0924006e-07 -1.2143818e-07 -16.703627 0 704712 -16.703627 -16.703627 -6.2473104e-08 -1.0501553e-07 -1.9131018e-08 -6.3272765e-08 -16.703627 0 Loop time of 1.5117 on 1 procs for 567 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7036115271 -16.7036265108 -16.7036265108 Force two-norm initial, final = 0.0210932 9.15842e-11 Force max component initial, final = 0.0179784 6.18157e-11 Final line search alpha, max atom move = 1 6.18157e-11 Iterations, force evaluations = 567 1133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3061 | 1.3061 | 1.3061 | 0.0 | 86.40 Neigh | 0.016733 | 0.016733 | 0.016733 | 0.0 | 1.11 Comm | 0.062126 | 0.062126 | 0.062126 | 0.0 | 4.11 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.04 Other | | 0.126 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63202 ave 63202 max 63202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63202 Ave neighs/atom = 544.845 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 : 704712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704712 -16.703824 -16.703824 -1.9974153 0.15069194 -1.7593258 -4.383612 -16.703824 0 704800 -16.703824 -16.703824 -0.019566104 -0.013445854 -0.014729503 -0.030522956 -16.703824 0 704868 -16.703824 -16.703824 -5.8750267e-05 -0.00024068832 -0.00028371915 0.00034815667 -16.703824 0 Loop time of 0.234842 on 1 procs for 156 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 = -16.7038241909 -16.7038244578 -16.7038244578 Force two-norm initial, final = 0.00291063 3.1404e-07 Force max component initial, final = 0.00258029 2.04933e-07 Final line search alpha, max atom move = 1 2.04933e-07 Iterations, force evaluations = 156 312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19998 | 0.19998 | 0.19998 | 0.0 | 85.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087597 | 0.0087597 | 0.0087597 | 0.0 | 3.73 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.07 Other | | 0.02592 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 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 : 704868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704868 -16.705478 -16.705478 -14.338218 9.8320147 -14.793672 -38.052996 -16.705478 0 704900 -16.705499 -16.705499 0.39126108 -1.6587773 0.77341702 2.0591435 -16.705499 0 705000 -16.705501 -16.705501 0.053896104 -0.28471525 0.61532314 -0.16891958 -16.705501 0 705100 -16.705501 -16.705501 0.012151952 0.029873186 0.07528045 -0.06869778 -16.705501 0 705200 -16.705501 -16.705501 -0.00097946467 0.0053917202 0.00074265751 -0.0090727717 -16.705501 0 705300 -16.705501 -16.705501 4.9476263e-06 5.4965699e-05 -5.5527925e-05 1.5405106e-05 -16.705501 0 705400 -16.705501 -16.705501 -1.255212e-05 7.0780209e-06 2.0184604e-06 -4.675284e-05 -16.705501 0 705500 -16.705501 -16.705501 8.5743003e-07 2.6650983e-07 1.483597e-06 8.221833e-07 -16.705501 0 705600 -16.705501 -16.705501 1.525581e-08 2.6277687e-08 1.7690334e-09 1.772071e-08 -16.705501 0 705645 -16.705501 -16.705501 -2.0360876e-09 -1.1594221e-09 -2.9111141e-09 -2.0377268e-09 -16.705501 0 Loop time of 2.40041 on 1 procs for 777 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 = -16.7054779504 -16.7055012611 -16.7055012611 Force two-norm initial, final = 0.026056 2.57221e-12 Force max component initial, final = 0.0223987 1.71343e-12 Final line search alpha, max atom move = 1 1.71343e-12 Iterations, force evaluations = 777 1553 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0324 | 2.0324 | 2.0324 | 0.0 | 84.67 Neigh | 0.016647 | 0.016647 | 0.016647 | 0.0 | 0.69 Comm | 0.061208 | 0.061208 | 0.061208 | 0.0 | 2.55 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.01 Modify | 0.013136 | 0.013136 | 0.013136 | 0.0 | 0.55 Other | | 0.2768 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 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 : 705645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705645 -16.708527 -16.708527 -27.179714 18.346572 -28.49191 -71.393803 -16.708527 0 705700 -16.708606 -16.708606 -0.64984155 -3.2662358 1.9804786 -0.66376748 -16.708606 0 705800 -16.708608 -16.708608 0.10272279 -0.20121414 0.095184832 0.41419766 -16.708608 0 705900 -16.708608 -16.708608 0.0071349511 0.0081840613 -0.00028965873 0.013510451 -16.708608 0 706000 -16.708608 -16.708608 -1.0867609e-06 -3.1142789e-05 -4.5791774e-05 7.3674281e-05 -16.708608 0 Loop time of 0.981503 on 1 procs for 355 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.708527439 -16.708608386 -16.708608386 Force two-norm initial, final = 0.0489219 2.68786e-07 Force max component initial, final = 0.0420207 5.27159e-08 Final line search alpha, max atom move = 0.5 2.6358e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78744 | 0.78744 | 0.78744 | 0.0 | 80.23 Neigh | 0.026231 | 0.026231 | 0.026231 | 0.0 | 2.67 Comm | 0.040775 | 0.040775 | 0.040775 | 0.0 | 4.15 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.04 Other | | 0.1265 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 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 : 706000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706000 -16.712832 -16.712832 -36.062178 28.767801 -40.612631 -96.341705 -16.712832 0 706100 -16.712988 -16.712988 3.7023978 1.8376124 4.810943 4.458638 -16.712988 0 706200 -16.712988 -16.712988 0.001452917 -0.001698121 0.0010322965 0.0050245757 -16.712988 0 706300 -16.712988 -16.712988 3.7944274e-07 1.5244345e-07 1.1239638e-06 -1.3807906e-07 -16.712988 0 706355 -16.712988 -16.712988 3.0477455e-09 3.9207502e-09 6.462898e-08 -5.9406494e-08 -16.712988 0 Loop time of 1.00132 on 1 procs for 355 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7128315026 -16.7129878368 -16.7129878368 Force two-norm initial, final = 0.0672115 1.59168e-10 Force max component initial, final = 0.056697 3.80291e-11 Final line search alpha, max atom move = 0.5 1.90145e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86429 | 0.86429 | 0.86429 | 0.0 | 86.32 Neigh | 0.014564 | 0.014564 | 0.014564 | 0.0 | 1.45 Comm | 0.026286 | 0.026286 | 0.026286 | 0.0 | 2.63 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.05 Other | | 0.09562 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 706355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706355 -16.718093 -16.718093 -43.941998 37.324929 -52.977996 -116.17293 -16.718093 0 706400 -16.718314 -16.718314 1.0613557 -7.4843133 -7.8856378 18.554018 -16.718314 0 706500 -16.718325 -16.718325 -0.37246373 0.84552042 -0.81547174 -1.1474399 -16.718325 0 706600 -16.718325 -16.718325 0.12914901 -0.023270096 0.41968266 -0.0089655401 -16.718325 0 706700 -16.718325 -16.718325 0.0030674208 -0.038872814 0.098120566 -0.050045489 -16.718325 0 706800 -16.718325 -16.718325 0.00010686537 -0.00050982878 -4.5944376e-05 0.00087636926 -16.718325 0 706900 -16.718325 -16.718325 7.9293209e-05 -5.9089735e-05 -3.7268977e-05 0.00033423834 -16.718325 0 706957 -16.718325 -16.718325 4.5353042e-05 3.3174948e-05 3.6575883e-05 6.6308294e-05 -16.718325 0 Loop time of 1.79047 on 1 procs for 602 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 = -16.7180932452 -16.7183248719 -16.7183248719 Force two-norm initial, final = 0.0823322 4.97947e-08 Force max component initial, final = 0.0683557 3.90173e-08 Final line search alpha, max atom move = 1 3.90173e-08 Iterations, force evaluations = 602 1203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5214 | 1.5214 | 1.5214 | 0.0 | 84.97 Neigh | 0.017745 | 0.017745 | 0.017745 | 0.0 | 0.99 Comm | 0.040724 | 0.040724 | 0.040724 | 0.0 | 2.27 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.04 Other | | 0.2097 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 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 : 706957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706957 -16.723811 -16.723811 -48.693856 46.752514 -64.574271 -128.25981 -16.723811 0 707000 -16.724064 -16.724064 -4.2561662 -11.126265 -6.3570933 4.7148594 -16.724064 0 707100 -16.724084 -16.724084 -0.24777749 -0.32287234 -0.47288732 0.052427189 -16.724084 0 707200 -16.724084 -16.724084 -0.074331463 -0.056817451 -0.046915011 -0.11926193 -16.724084 0 707300 -16.724084 -16.724084 -0.0061587836 -0.010912423 0.006613067 -0.014176995 -16.724084 0 707400 -16.724084 -16.724084 0.0064225241 0.00059005104 0.010231834 0.008445687 -16.724084 0 707500 -16.724084 -16.724084 0.0014999892 0.0016016499 0.0020825435 0.00081577414 -16.724084 0 707507 -16.724084 -16.724084 -0.0010366323 -0.0013295592 -0.0005295134 -0.0012508244 -16.724084 0 Loop time of 1.61389 on 1 procs for 550 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 = -16.7238106221 -16.7240843148 -16.7240843148 Force two-norm initial, final = 0.0929856 1.46309e-06 Force max component initial, final = 0.0754517 7.81836e-07 Final line search alpha, max atom move = 1 7.81836e-07 Iterations, force evaluations = 550 1099 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4029 | 1.4029 | 1.4029 | 0.0 | 86.93 Neigh | 0.018024 | 0.018024 | 0.018024 | 0.0 | 1.12 Comm | 0.034714 | 0.034714 | 0.034714 | 0.0 | 2.15 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.04 Other | | 0.1574 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63114 ave 63114 max 63114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63114 Ave neighs/atom = 544.086 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707507 -16.729134 -16.729134 -43.197884 57.861852 -74.378005 -113.0775 -16.729134 0 707600 -16.729363 -16.729363 -0.07145005 -0.19191594 -0.41827145 0.39583724 -16.729363 0 707700 -16.729364 -16.729364 0.0054362573 0.019434303 -0.0060872502 0.0029617188 -16.729364 0 707800 -16.729364 -16.729364 0.00010545293 2.4220585e-05 2.3559395e-05 0.00026857882 -16.729364 0 707862 -16.729364 -16.729364 5.328171e-07 1.4295044e-06 3.2813135e-06 -3.1123666e-06 -16.729364 0 Loop time of 1.0624 on 1 procs for 355 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 = -16.7291342266 -16.7293635815 -16.7293635815 Force two-norm initial, final = 0.0901613 4.60344e-08 Force max component initial, final = 0.0665051 9.02832e-09 Final line search alpha, max atom move = 0.5 4.51416e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86407 | 0.86407 | 0.86407 | 0.0 | 81.33 Neigh | 0.022552 | 0.022552 | 0.022552 | 0.0 | 2.12 Comm | 0.032254 | 0.032254 | 0.032254 | 0.0 | 3.04 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.03 Other | | 0.1431 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 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 : 707862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707862 -16.732751 -16.732751 -28.404458 70.23628 -80.177127 -75.272527 -16.732751 0 707900 -16.732856 -16.732856 -1.0974794 -1.5864629 -1.115874 -0.5901012 -16.732856 0 708000 -16.732859 -16.732859 -0.32090324 0.37634714 -0.49598185 -0.84307501 -16.732859 0 708100 -16.732859 -16.732859 -0.031036389 0.045375654 -0.067269941 -0.071214881 -16.732859 0 708200 -16.732859 -16.732859 -0.015358736 -0.00012041244 -0.048950085 0.0029942895 -16.732859 0 708300 -16.732859 -16.732859 -7.6174778e-05 0.00088397786 -0.00021144608 -0.00090105611 -16.732859 0 708400 -16.732859 -16.732859 -0.00018609818 -0.00027399491 -0.00038309645 9.8796814e-05 -16.732859 0 708500 -16.732859 -16.732859 1.3561154e-05 9.3788806e-06 -1.8568857e-06 3.3161468e-05 -16.732859 0 708517 -16.732859 -16.732859 1.688049e-05 1.1555577e-05 5.9389874e-06 3.3146905e-05 -16.732859 0 Loop time of 1.4225 on 1 procs for 655 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 = -16.7327505103 -16.7328594413 -16.7328594413 Force two-norm initial, final = 0.0785652 2.38466e-08 Force max component initial, final = 0.0471458 1.94919e-08 Final line search alpha, max atom move = 1 1.94919e-08 Iterations, force evaluations = 655 1309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1621 | 1.1621 | 1.1621 | 0.0 | 81.70 Neigh | 0.005384 | 0.005384 | 0.005384 | 0.0 | 0.38 Comm | 0.037843 | 0.037843 | 0.037843 | 0.0 | 2.66 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.05 Other | | 0.2163 | | | 15.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 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 : 708517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708517 -16.733053 -16.733053 -1.5995798 79.922086 -80.433499 -4.2873271 -16.733053 0 708600 -16.733066 -16.733066 -0.059046302 -0.068609116 -0.074303029 -0.034226762 -16.733066 0 708700 -16.733066 -16.733066 -6.9559378e-05 -0.00029408299 -2.1356972e-05 0.00010676183 -16.733066 0 708800 -16.733066 -16.733066 -2.5128412e-07 -6.0785277e-07 4.0632987e-07 -5.5232946e-07 -16.733066 0 708897 -16.733066 -16.733066 1.2181842e-10 -1.2348069e-10 7.9120818e-10 -3.0227224e-10 -16.733066 0 Loop time of 0.663484 on 1 procs for 380 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 = -16.7330527971 -16.7330660247 -16.7330660247 Force two-norm initial, final = 0.0667212 2.76034e-12 Force max component initial, final = 0.0472905 6.21881e-13 Final line search alpha, max atom move = 1 6.21881e-13 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53218 | 0.53218 | 0.53218 | 0.0 | 80.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053067 | 0.053067 | 0.053067 | 0.0 | 8.00 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.05 Other | | 0.0778 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 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 : 708897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708897 -16.728691 -16.728691 36.290759 84.659564 -73.42039 97.633104 -16.728691 0 708900 -16.728727 -16.728727 17.888374 -21.720538 -26.173269 101.55893 -16.728727 0 709000 -16.728852 -16.728852 -1.6983182 -1.7602756 -1.8785656 -1.4561136 -16.728852 0 709100 -16.728854 -16.728854 -0.79099676 -0.5858603 -1.1197357 -0.66739431 -16.728854 0 709200 -16.728854 -16.728854 -0.11769031 -0.13584796 -0.12683443 -0.090388544 -16.728854 0 709300 -16.728854 -16.728854 -0.0045698814 -0.0054123517 -0.0042771311 -0.0040201613 -16.728854 0 709343 -16.728854 -16.728854 0.00025932994 0.0028052034 -0.0015093463 -0.00051786728 -16.728854 0 Loop time of 1.01754 on 1 procs for 446 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7286907666 -16.7288544397 -16.7288544397 Force two-norm initial, final = 0.090111 2.30758e-06 Force max component initial, final = 0.0574025 1.64919e-06 Final line search alpha, max atom move = 1 1.64919e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87017 | 0.87017 | 0.87017 | 0.0 | 85.52 Neigh | 0.020556 | 0.020556 | 0.020556 | 0.0 | 2.02 Comm | 0.037954 | 0.037954 | 0.037954 | 0.0 | 3.73 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.01 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.05 Other | | 0.08826 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63202 ave 63202 max 63202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63202 Ave neighs/atom = 544.845 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 : 709343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709343 -16.719456 -16.719456 78.362678 81.813084 -59.62546 212.90041 -16.719456 0 709400 -16.720131 -16.720131 -1.1576523 -1.2592494 -1.7046176 -0.50909001 -16.720131 0 709500 -16.720144 -16.720144 0.013970588 -0.61410271 -0.27103169 0.92704617 -16.720144 0 709600 -16.720144 -16.720144 0.14485501 -0.05734161 0.15564275 0.33626389 -16.720144 0 709700 -16.720144 -16.720144 0.013176151 0.030510003 0.024306686 -0.015288236 -16.720144 0 709781 -16.720144 -16.720144 -5.2810748e-05 -0.00019406545 0.00014133037 -0.00010569717 -16.720144 0 Loop time of 1.24161 on 1 procs for 438 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 = -16.7194556599 -16.7201443195 -16.7201443195 Force two-norm initial, final = 0.146611 6.86517e-07 Force max component initial, final = 0.125192 1.21413e-07 Final line search alpha, max atom move = 0.5 6.07064e-08 Iterations, force evaluations = 438 873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95707 | 0.95707 | 0.95707 | 0.0 | 77.08 Neigh | 0.040282 | 0.040282 | 0.040282 | 0.0 | 3.24 Comm | 0.072459 | 0.072459 | 0.072459 | 0.0 | 5.84 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.04 Other | | 0.1712 | | | 13.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 Neighbor list builds = 19 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 : 709781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709781 -16.706614 -16.706614 112.54674 67.974006 -43.884599 313.5508 -16.706614 0 709800 -16.707819 -16.707819 -37.23223 -107.20992 -36.591421 32.104649 -16.707819 0 709900 -16.708008 -16.708008 0.46060991 -1.1846012 0.92820763 1.6382233 -16.708008 0 710000 -16.70801 -16.70801 0.42858973 0.57736144 0.25708861 0.45131913 -16.70801 0 710100 -16.70801 -16.70801 0.0055976953 0.0020444985 0.0097934932 0.0049550942 -16.70801 0 710144 -16.70801 -16.70801 4.6645947e-06 0.00082747235 -0.00057519533 -0.00023828324 -16.70801 0 Loop time of 1.01698 on 1 procs for 363 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7066142688 -16.7080102846 -16.7080102846 Force two-norm initial, final = 0.202777 6.82246e-07 Force max component initial, final = 0.184438 4.8698e-07 Final line search alpha, max atom move = 1 4.8698e-07 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79969 | 0.79969 | 0.79969 | 0.0 | 78.63 Neigh | 0.032741 | 0.032741 | 0.032741 | 0.0 | 3.22 Comm | 0.036579 | 0.036579 | 0.036579 | 0.0 | 3.60 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.04 Other | | 0.1475 | | | 14.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 Neighbor list builds = 28 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 : 710144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710144 -16.692151 -16.692151 132.95028 49.28745 -29.007897 378.57127 -16.692151 0 710200 -16.694027 -16.694027 7.9211688 -2.6922573 11.730895 14.724869 -16.694027 0 710300 -16.694069 -16.694069 0.32644967 -0.15241076 1.3391413 -0.2073815 -16.694069 0 710400 -16.694069 -16.694069 0.21849533 0.55570637 0.26293029 -0.16315068 -16.694069 0 710500 -16.694069 -16.694069 -2.1582436e-05 -0.00063462724 -0.00065895065 0.0012288306 -16.694069 0 710600 -16.694069 -16.694069 -2.2588132e-05 3.0170919e-05 -4.5467273e-05 -5.2468042e-05 -16.694069 0 710700 -16.694069 -16.694069 8.750791e-07 -1.4953753e-07 -8.7222987e-06 1.1497074e-05 -16.694069 0 710755 -16.694069 -16.694069 2.6060897e-06 1.0714482e-07 4.1656164e-06 3.5455077e-06 -16.694069 0 Loop time of 1.31535 on 1 procs for 611 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 = -16.6921511775 -16.6940688378 -16.6940688378 Force two-norm initial, final = 0.240027 3.23612e-09 Force max component initial, final = 0.222792 2.45299e-09 Final line search alpha, max atom move = 1 2.45299e-09 Iterations, force evaluations = 611 1221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0528 | 1.0528 | 1.0528 | 0.0 | 80.04 Neigh | 0.062028 | 0.062028 | 0.062028 | 0.0 | 4.72 Comm | 0.068935 | 0.068935 | 0.068935 | 0.0 | 5.24 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.05 Other | | 0.1307 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63066 ave 63066 max 63066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63066 Ave neighs/atom = 543.672 Neighbor list builds = 29 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 : 710755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710755 -16.677668 -16.677668 140.3231 31.822511 -17.322116 406.4689 -16.677668 0 710800 -16.679671 -16.679671 1.052213 30.11115 -38.155768 11.201257 -16.679671 0 710900 -16.679787 -16.679787 -0.29265103 -0.23999115 -0.63169023 -0.0062717128 -16.679787 0 711000 -16.679787 -16.679787 0.1558524 0.45271601 0.2065792 -0.191738 -16.679787 0 711100 -16.679787 -16.679787 0.016311443 0.020642936 0.072085328 -0.043793934 -16.679787 0 711200 -16.679787 -16.679787 -0.00049369505 4.5726239e-05 0.00013231859 -0.00165913 -16.679787 0 711235 -16.679787 -16.679787 0.0017510312 0.0026781002 0.00096249386 0.0016124996 -16.679787 0 Loop time of 0.948007 on 1 procs for 480 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 = -16.6776682917 -16.6797870395 -16.6797870395 Force two-norm initial, final = 0.255543 2.00662e-06 Force max component initial, final = 0.239349 1.57819e-06 Final line search alpha, max atom move = 1 1.57819e-06 Iterations, force evaluations = 480 959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77648 | 0.77648 | 0.77648 | 0.0 | 81.91 Neigh | 0.027213 | 0.027213 | 0.027213 | 0.0 | 2.87 Comm | 0.03248 | 0.03248 | 0.03248 | 0.0 | 3.43 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.06 Other | | 0.1112 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62818 ave 62818 max 62818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62818 Ave neighs/atom = 541.534 Neighbor list builds = 21 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 : 711235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711235 -16.664153 -16.664153 133.02844 11.18239 -9.8970779 397.8 -16.664153 0 711300 -16.666119 -16.666119 4.4730183 7.0618099 2.6303827 3.7268622 -16.666119 0 711400 -16.666152 -16.666152 0.20552537 0.327767 -0.11909631 0.40790541 -16.666152 0 711500 -16.666153 -16.666153 0.14861668 0.20865846 0.25008753 -0.012895958 -16.666153 0 711600 -16.666153 -16.666153 0.19504371 0.026722694 0.42565309 0.13275535 -16.666153 0 711700 -16.666153 -16.666153 0.28463014 0.28970495 0.25182987 0.31235559 -16.666153 0 711800 -16.666153 -16.666153 0.034477279 0.020804237 0.042017489 0.040610111 -16.666153 0 711900 -16.666153 -16.666153 0.014449693 0.025289043 0.0027483208 0.015311717 -16.666153 0 712000 -16.666153 -16.666153 0.00043868839 -0.00013366599 1.3111454e-05 0.0014366197 -16.666153 0 712100 -16.666153 -16.666153 -1.4658317e-09 -4.9823392e-08 1.2572629e-08 3.2853268e-08 -16.666153 0 712191 -16.666153 -16.666153 -4.4759454e-10 1.3038988e-09 -1.301173e-09 -1.3455095e-09 -16.666153 0 Loop time of 2.38895 on 1 procs for 956 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 = -16.6641532542 -16.6661527451 -16.6661527451 Force two-norm initial, final = 0.249207 1.38471e-12 Force max component initial, final = 0.234394 7.92758e-13 Final line search alpha, max atom move = 1 7.92758e-13 Iterations, force evaluations = 956 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9283 | 1.9283 | 1.9283 | 0.0 | 80.72 Neigh | 0.030754 | 0.030754 | 0.030754 | 0.0 | 1.29 Comm | 0.076817 | 0.076817 | 0.076817 | 0.0 | 3.22 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.01 Modify | 0.0011356 | 0.0011356 | 0.0011356 | 0.0 | 0.05 Other | | 0.3517 | | | 14.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 27 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712191 -16.651983 -16.651983 122.59044 0.0052351055 -5.0345496 372.80065 -16.651983 0 712200 -16.653378 -16.653378 -1.0337725 -26.775407 -73.798588 97.472678 -16.653378 0 712300 -16.653716 -16.653716 -1.1689016 -2.8853471 -0.017503868 -0.60385373 -16.653716 0 712400 -16.653717 -16.653717 0.47517862 0.46949258 0.29413693 0.66190634 -16.653717 0 712500 -16.653717 -16.653717 -0.0068036036 -0.0049064305 -0.0096670608 -0.0058373196 -16.653717 0 712546 -16.653717 -16.653717 -1.6547585e-06 5.1117834e-05 -6.7118505e-05 1.1036395e-05 -16.653717 0 Loop time of 1.27897 on 1 procs for 355 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 = -16.6519829812 -16.653717308 -16.653717308 Force two-norm initial, final = 0.233094 5.70197e-07 Force max component initial, final = 0.219803 1.355e-07 Final line search alpha, max atom move = 0.5 6.77501e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98069 | 0.98069 | 0.98069 | 0.0 | 76.68 Neigh | 0.075262 | 0.075262 | 0.075262 | 0.0 | 5.88 Comm | 0.08167 | 0.08167 | 0.08167 | 0.0 | 6.39 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.03 Other | | 0.1408 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62898 ave 62898 max 62898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62898 Ave neighs/atom = 542.224 Neighbor list builds = 29 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 : 712546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712546 -16.641326 -16.641326 109.79785 -6.1835439 -1.9456969 337.52279 -16.641326 0 712600 -16.642695 -16.642695 -8.1195032 2.1220424 0.57450881 -27.055061 -16.642695 0 712700 -16.642741 -16.642741 1.0127842 2.241565 2.2290292 -1.4322415 -16.642741 0 712800 -16.642741 -16.642741 -0.047010472 0.17011603 0.014644598 -0.32579204 -16.642741 0 712900 -16.642741 -16.642741 1.3990566e-05 -0.0005524293 0.00045972302 0.00013467798 -16.642741 0 713000 -16.642741 -16.642741 -0.00029286771 -0.006299959 0.0080741663 -0.0026528104 -16.642741 0 713060 -16.642741 -16.642741 -0.0019191939 -0.0021855097 -0.0014236441 -0.0021484278 -16.642741 0 Loop time of 1.04267 on 1 procs for 514 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 = -16.6413262305 -16.6427410647 -16.6427410647 Force two-norm initial, final = 0.21074 2.29679e-06 Force max component initial, final = 0.199126 1.29021e-06 Final line search alpha, max atom move = 1 1.29021e-06 Iterations, force evaluations = 514 1027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85306 | 0.85306 | 0.85306 | 0.0 | 81.81 Neigh | 0.030535 | 0.030535 | 0.030535 | 0.0 | 2.93 Comm | 0.037683 | 0.037683 | 0.037683 | 0.0 | 3.61 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.06 Other | | 0.1206 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 Neighbor list builds = 21 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 : 713060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713060 -16.64316 -16.64316 -3.7422189 -0.88597195 1.3756447 -11.71633 -16.64316 0 713100 -16.643161 -16.643161 0.12312828 0.16150687 0.33558469 -0.12770673 -16.643161 0 713200 -16.643162 -16.643162 0.0017182998 0.00120045 -0.0018468872 0.0058013366 -16.643162 0 713300 -16.643162 -16.643162 5.3871874e-05 6.2598994e-06 4.5634342e-05 0.00010972138 -16.643162 0 713400 -16.643162 -16.643162 3.7753066e-09 1.1899804e-08 4.3747132e-09 -4.9485972e-09 -16.643162 0 713415 -16.643162 -16.643162 2.6506392e-10 3.7821273e-10 1.721662e-09 -1.304683e-09 -16.643162 0 Loop time of 1.18054 on 1 procs for 355 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6431595339 -16.6431615048 -16.6431615048 Force two-norm initial, final = 0.00737187 1.07563e-11 Force max component initial, final = 0.00691616 2.48544e-12 Final line search alpha, max atom move = 0.5 1.24272e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98609 | 0.98609 | 0.98609 | 0.0 | 83.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064127 | 0.064127 | 0.064127 | 0.0 | 5.43 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.03 Other | | 0.1298 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713415 -16.63262 -16.63262 94.958978 -10.685724 -0.28474826 295.84741 -16.63262 0 713500 -16.633687 -16.633687 5.2741143 7.3629657 2.0495531 6.4098243 -16.633687 0 713600 -16.633701 -16.633701 -1.7342098 6.434218 -2.8298294 -8.807018 -16.633701 0 713700 -16.633706 -16.633706 0.03608897 0.19302618 0.052852486 -0.13761176 -16.633706 0 713800 -16.633706 -16.633706 -0.0017080081 -0.10812914 0.05173819 0.05126693 -16.633706 0 713900 -16.633706 -16.633706 1.6887636e-06 9.7894248e-05 0.0001371157 -0.00022994366 -16.633706 0 714000 -16.633706 -16.633706 -1.6909842e-07 -1.2509404e-06 -1.8816188e-06 2.6252639e-06 -16.633706 0 714008 -16.633706 -16.633706 1.597622e-06 2.8893917e-06 5.2349778e-07 1.3799766e-06 -16.633706 0 Loop time of 1.80692 on 1 procs for 593 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 = -16.6326196747 -16.6337060912 -16.6337060912 Force two-norm initial, final = 0.184582 1.97402e-09 Force max component initial, final = 0.174635 1.70656e-09 Final line search alpha, max atom move = 1 1.70656e-09 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4441 | 1.4441 | 1.4441 | 0.0 | 79.92 Neigh | 0.079594 | 0.079594 | 0.079594 | 0.0 | 4.40 Comm | 0.053111 | 0.053111 | 0.053111 | 0.0 | 2.94 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.04 Other | | 0.2293 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 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 : 714008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714008 -16.624937 -16.624937 79.434674 -13.683455 0.52702099 251.46046 -16.624937 0 714100 -16.625718 -16.625718 3.6569196 6.6746584 2.3403659 1.9557343 -16.625718 0 714200 -16.625729 -16.625729 -0.60379864 1.1153794 -4.2910199 1.3642446 -16.625729 0 714300 -16.625731 -16.625731 -0.18966828 -0.68183484 1.2699693 -1.1571393 -16.625731 0 714400 -16.625731 -16.625731 -0.01875309 -0.020340688 -0.029020856 -0.0068977272 -16.625731 0 714500 -16.625731 -16.625731 -0.0084042208 -0.0063968846 -0.010902879 -0.0079128984 -16.625731 0 714556 -16.625731 -16.625731 0.0015972128 0.00060569076 0.0029588896 0.001227058 -16.625731 0 Loop time of 1.04018 on 1 procs for 548 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 = -16.6249366636 -16.6257312744 -16.6257312744 Force two-norm initial, final = 0.156927 1.9393e-06 Force max component initial, final = 0.14851 1.74819e-06 Final line search alpha, max atom move = 1 1.74819e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86006 | 0.86006 | 0.86006 | 0.0 | 82.68 Neigh | 0.022804 | 0.022804 | 0.022804 | 0.0 | 2.19 Comm | 0.032724 | 0.032724 | 0.032724 | 0.0 | 3.15 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.06 Other | | 0.1239 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 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 : 714556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714556 -16.618619 -16.618619 64.483023 -14.84855 0.31545514 207.98216 -16.618619 0 714600 -16.619152 -16.619152 6.4561953 3.0850704 1.1800786 15.103437 -16.619152 0 714700 -16.619169 -16.619169 0.077349693 0.11273077 0.159485 -0.040166691 -16.619169 0 714800 -16.619169 -16.619169 -0.0032998257 -0.0063793424 -0.0035929763 7.2841425e-05 -16.619169 0 714900 -16.619169 -16.619169 -0.00073457178 -0.0010576111 -0.00082503509 -0.00032106911 -16.619169 0 714929 -16.619169 -16.619169 4.7756208e-06 2.3571149e-06 1.8336164e-05 -6.3664166e-06 -16.619169 0 Loop time of 0.574326 on 1 procs for 373 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6186190484 -16.6191692279 -16.6191692279 Force two-norm initial, final = 0.129845 4.164e-08 Force max component initial, final = 0.122887 1.08377e-08 Final line search alpha, max atom move = 0.5 5.41883e-09 Iterations, force evaluations = 373 745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47849 | 0.47849 | 0.47849 | 0.0 | 83.31 Neigh | 0.010912 | 0.010912 | 0.010912 | 0.0 | 1.90 Comm | 0.021932 | 0.021932 | 0.021932 | 0.0 | 3.82 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.07 Other | | 0.06251 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 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 : 714929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714929 -16.613594 -16.613594 51.399509 -13.333721 1.4258289 166.10642 -16.613594 0 715000 -16.613948 -16.613948 -1.7990279 -1.1462304 0.12594575 -4.376799 -16.613948 0 715100 -16.61395 -16.61395 -0.63291029 -0.3925398 -0.32397961 -1.1822115 -16.61395 0 715200 -16.61395 -16.61395 0.00079123019 0.00083705929 0.00099398427 0.000542647 -16.61395 0 715284 -16.61395 -16.61395 -4.0944062e-08 2.2915405e-06 -1.0408295e-05 7.9939225e-06 -16.61395 0 Loop time of 0.739971 on 1 procs for 355 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6135940506 -16.6139496453 -16.6139496453 Force two-norm initial, final = 0.103715 2.8516e-08 Force max component initial, final = 0.0981819 6.1538e-09 Final line search alpha, max atom move = 0.5 3.0769e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63482 | 0.63482 | 0.63482 | 0.0 | 85.79 Neigh | 0.0098188 | 0.0098188 | 0.0098188 | 0.0 | 1.33 Comm | 0.020726 | 0.020726 | 0.020726 | 0.0 | 2.80 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.01 Modify | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.05 Other | | 0.07419 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715284 -16.609789 -16.609789 39.085163 -9.8947795 1.1513633 125.99891 -16.609789 0 715300 -16.609964 -16.609964 4.8064349 5.1430142 5.9611788 3.3151117 -16.609964 0 715400 -16.609996 -16.609996 0.059956813 0.86060785 -0.550217 -0.13052042 -16.609996 0 715500 -16.609996 -16.609996 -0.2139742 -0.13380905 -0.24426201 -0.26385153 -16.609996 0 715600 -16.609996 -16.609996 -0.048220611 -0.020977103 -0.073199192 -0.050485539 -16.609996 0 715700 -16.609996 -16.609996 -0.00020697397 -0.0005521224 0.00052520217 -0.00059400167 -16.609996 0 715800 -16.609996 -16.609996 -5.5047154e-05 -3.7517774e-05 -0.00029525687 0.00016763318 -16.609996 0 715900 -16.609996 -16.609996 -8.6244987e-06 -5.6719011e-06 2.3421241e-05 -4.3622836e-05 -16.609996 0 715991 -16.609996 -16.609996 2.113465e-07 1.88351e-07 1.7772486e-07 2.6796365e-07 -16.609996 0 Loop time of 1.16886 on 1 procs for 707 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6097887158 -16.6099958816 -16.6099958816 Force two-norm initial, final = 0.0786187 1.03737e-08 Force max component initial, final = 0.0744982 1.80614e-09 Final line search alpha, max atom move = 0.5 9.03072e-10 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94581 | 0.94581 | 0.94581 | 0.0 | 80.92 Neigh | 0.020592 | 0.020592 | 0.020592 | 0.0 | 1.76 Comm | 0.054922 | 0.054922 | 0.054922 | 0.0 | 4.70 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.06 Other | | 0.1467 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 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 : 715991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715991 -16.607149 -16.607149 25.847325 -8.5442444 0.080207147 86.006013 -16.607149 0 716000 -16.607228 -16.607228 10.906009 24.939407 -0.47505228 8.253671 -16.607228 0 716100 -16.607248 -16.607248 -0.14966816 -0.20508405 -0.24650355 0.0025831156 -16.607248 0 716200 -16.607248 -16.607248 0.0028619689 0.00015089347 -0.00040078654 0.0088357998 -16.607248 0 716300 -16.607248 -16.607248 -0.00018372335 -0.00057935263 -0.00043715711 0.00046533969 -16.607248 0 716400 -16.607248 -16.607248 2.8600421e-05 4.2998138e-05 1.9981281e-05 2.2821845e-05 -16.607248 0 716500 -16.607248 -16.607248 8.4466044e-06 8.0833639e-06 1.111201e-05 6.1444396e-06 -16.607248 0 716583 -16.607248 -16.607248 -7.8284324e-06 -1.1039145e-05 -2.7739092e-06 -9.6722434e-06 -16.607248 0 Loop time of 1.75183 on 1 procs for 592 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.607148731 -16.6072482511 -16.6072482511 Force two-norm initial, final = 0.0537892 9.28836e-09 Force max component initial, final = 0.0508642 6.52975e-09 Final line search alpha, max atom move = 1 6.52975e-09 Iterations, force evaluations = 592 1183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3863 | 1.3863 | 1.3863 | 0.0 | 79.13 Neigh | 0.0039961 | 0.0039961 | 0.0039961 | 0.0 | 0.23 Comm | 0.11285 | 0.11285 | 0.11285 | 0.0 | 6.44 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.01 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.04 Other | | 0.2478 | | | 14.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716583 -16.605643 -16.605643 14.30179 -4.848655 -0.62349849 48.377523 -16.605643 0 716600 -16.605672 -16.605672 -8.275581 0.45910832 -10.779922 -14.505929 -16.605672 0 716700 -16.605675 -16.605675 -0.046041839 -0.044693729 -0.039684025 -0.053747762 -16.605675 0 716800 -16.605675 -16.605675 0.0027376951 0.0070082077 -0.0037435728 0.0049484505 -16.605675 0 716822 -16.605675 -16.605675 0.0027220929 0.0039554445 -0.00072334571 0.0049341798 -16.605675 0 Loop time of 0.389137 on 1 procs for 239 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6056425228 -16.6056751064 -16.6056751064 Force two-norm initial, final = 0.030293 3.94541e-06 Force max component initial, final = 0.0286153 2.91857e-06 Final line search alpha, max atom move = 1 2.91857e-06 Iterations, force evaluations = 239 477 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31275 | 0.31275 | 0.31275 | 0.0 | 80.37 Neigh | 0.0050268 | 0.0050268 | 0.0050268 | 0.0 | 1.29 Comm | 0.030217 | 0.030217 | 0.030217 | 0.0 | 7.77 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.07 Other | | 0.0408 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716822 -16.605241 -16.605241 4.6116328 0.35134198 -0.43744004 13.920996 -16.605241 0 716900 -16.605243 -16.605243 0.15013226 0.12336453 0.39045597 -0.063423726 -16.605243 0 717000 -16.605243 -16.605243 0.0043197777 0.0037455708 0.005804316 0.0034094464 -16.605243 0 717100 -16.605243 -16.605243 1.2881314e-05 7.6985461e-05 0.00010343419 -0.00014177571 -16.605243 0 Loop time of 0.893519 on 1 procs for 278 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 = -16.6052405218 -16.6052431265 -16.6052431265 Force two-norm initial, final = 0.00864924 1.31793e-07 Force max component initial, final = 0.00823505 8.38685e-08 Final line search alpha, max atom move = 1 8.38685e-08 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74534 | 0.74534 | 0.74534 | 0.0 | 83.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032458 | 0.032458 | 0.032458 | 0.0 | 3.63 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.04 Other | | 0.1153 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 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 : 717100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717100 -16.605932 -16.605932 -6.5676699 1.8527196 -0.1054947 -21.450235 -16.605932 0 717200 -16.605939 -16.605939 -0.0059684355 -0.0044753497 -0.13557655 0.1221466 -16.605939 0 717300 -16.605939 -16.605939 -0.0011242756 -0.0011450493 -0.0013250969 -0.00090268055 -16.605939 0 717373 -16.605939 -16.605939 1.3668362e-05 0.00010774421 -4.9068111e-05 -1.767101e-05 -16.605939 0 Loop time of 0.530463 on 1 procs for 273 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6059323352 -16.6059387618 -16.6059387618 Force two-norm initial, final = 0.0133831 7.17215e-08 Force max component initial, final = 0.0126894 6.37356e-08 Final line search alpha, max atom move = 1 6.37356e-08 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45473 | 0.45473 | 0.45473 | 0.0 | 85.72 Neigh | 0.002238 | 0.002238 | 0.002238 | 0.0 | 0.42 Comm | 0.017732 | 0.017732 | 0.017732 | 0.0 | 3.34 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.06 Other | | 0.0554 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717373 -16.607729 -16.607729 -17.074544 4.7846105 -1.0009016 -55.00734 -16.607729 0 717400 -16.607767 -16.607767 -1.100533 2.1146197 0.76496529 -6.1811841 -16.607767 0 717500 -16.607772 -16.607772 -1.0307781 -1.211375 -2.739516 0.85855673 -16.607772 0 717600 -16.607773 -16.607773 0.29869022 0.06238688 0.61412529 0.21955848 -16.607773 0 717700 -16.607773 -16.607773 -0.14703007 -0.096894953 -0.2695857 -0.074609573 -16.607773 0 717800 -16.607773 -16.607773 3.7281979e-05 -6.0942667e-06 -8.5578518e-05 0.00020351872 -16.607773 0 717900 -16.607773 -16.607773 -5.1257875e-05 -0.00021827125 2.641042e-05 3.8087207e-05 -16.607773 0 718000 -16.607773 -16.607773 5.2367095e-06 5.7893474e-06 -2.7750852e-06 1.2695866e-05 -16.607773 0 718079 -16.607773 -16.607773 -8.5149874e-11 1.0716918e-08 1.0414733e-09 -1.2013841e-08 -16.607773 0 Loop time of 1.93083 on 1 procs for 706 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6077287388 -16.6077725981 -16.6077725981 Force two-norm initial, final = 0.0343681 3.27108e-11 Force max component initial, final = 0.0325395 7.10672e-12 Final line search alpha, max atom move = 0.5 3.55336e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6709 | 1.6709 | 1.6709 | 0.0 | 86.54 Neigh | 0.0069487 | 0.0069487 | 0.0069487 | 0.0 | 0.36 Comm | 0.054502 | 0.054502 | 0.054502 | 0.0 | 2.82 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.04 Other | | 0.1975 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718079 -16.610672 -16.610672 -26.837538 7.5919223 0.14961235 -88.254148 -16.610672 0 718100 -16.610771 -16.610771 1.1983878 -7.8290011 -1.4685245 12.892689 -16.610771 0 718200 -16.610786 -16.610786 0.32158555 1.5331449 0.52308809 -1.0914763 -16.610786 0 718300 -16.610787 -16.610787 0.12573732 0.20213974 0.16518846 0.009883757 -16.610787 0 718400 -16.610787 -16.610787 -0.0082968857 0.034350099 0.0010046687 -0.060245425 -16.610787 0 718500 -16.610787 -16.610787 -0.0048097117 -0.013279185 -0.0059835152 0.0048335648 -16.610787 0 718600 -16.610787 -16.610787 -1.1433253e-06 -3.7614416e-06 -1.9063024e-06 2.2377682e-06 -16.610787 0 718700 -16.610787 -16.610787 -5.2572003e-07 -6.0904198e-07 -1.7509037e-06 7.8278561e-07 -16.610787 0 718800 -16.610787 -16.610787 2.9061614e-08 1.8178623e-08 4.4445741e-08 2.4560477e-08 -16.610787 0 718820 -16.610787 -16.610787 2.3159216e-08 3.4045583e-08 2.5348473e-08 1.0083592e-08 -16.610787 0 Loop time of 1.30506 on 1 procs for 741 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6106718885 -16.6107866131 -16.6107866131 Force two-norm initial, final = 0.0551256 2.59262e-11 Force max component initial, final = 0.0522006 2.01334e-11 Final line search alpha, max atom move = 1 2.01334e-11 Iterations, force evaluations = 741 1481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0643 | 1.0643 | 1.0643 | 0.0 | 81.55 Neigh | 0.011178 | 0.011178 | 0.011178 | 0.0 | 0.86 Comm | 0.043891 | 0.043891 | 0.043891 | 0.0 | 3.36 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.06 Other | | 0.1847 | | | 14.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 718820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718820 -16.614799 -16.614799 -38.624019 8.9814134 -2.0559717 -122.7975 -16.614799 0 718900 -16.615018 -16.615018 -6.3979859 -5.5570418 -5.550994 -8.0859218 -16.615018 0 719000 -16.615022 -16.615022 0.55373836 0.84795797 0.32647418 0.48678294 -16.615022 0 719100 -16.615022 -16.615022 -0.12587841 -0.38848311 -0.28376136 0.29460925 -16.615022 0 719200 -16.615022 -16.615022 -0.015894086 0.080815683 -0.13960364 0.011105703 -16.615022 0 719300 -16.615022 -16.615022 0.00013948814 -5.768692e-05 0.00016225137 0.00031389996 -16.615022 0 719365 -16.615022 -16.615022 0.00019237473 0.0002068846 0.00029817723 7.2062371e-05 -16.615022 0 Loop time of 1.13111 on 1 procs for 545 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6147994142 -16.615022311 -16.615022311 Force two-norm initial, final = 0.0765693 2.31983e-07 Force max component initial, final = 0.0726191 1.76293e-07 Final line search alpha, max atom move = 1 1.76293e-07 Iterations, force evaluations = 545 1089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98018 | 0.98018 | 0.98018 | 0.0 | 86.66 Neigh | 0.013025 | 0.013025 | 0.013025 | 0.0 | 1.15 Comm | 0.032295 | 0.032295 | 0.032295 | 0.0 | 2.86 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.05 Other | | 0.1049 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 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 : 719365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719365 -16.620172 -16.620172 -48.191862 11.421053 -1.0669502 -154.92969 -16.620172 0 719400 -16.620514 -16.620514 3.0319077 5.7393793 4.1729807 -0.81663675 -16.620514 0 719500 -16.620536 -16.620536 -0.95785102 -1.0876433 -1.0729493 -0.71296045 -16.620536 0 719600 -16.620536 -16.620536 -0.0033725694 -0.010435993 0.0066501159 -0.0063318308 -16.620536 0 719700 -16.620536 -16.620536 -0.003152868 -0.0028512855 -0.01155983 0.0049525112 -16.620536 0 719727 -16.620536 -16.620536 -1.2207071e-06 -4.5204972e-06 6.5135014e-06 -5.6551254e-06 -16.620536 0 Loop time of 0.815596 on 1 procs for 362 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6201722516 -16.6205362374 -16.6205362374 Force two-norm initial, final = 0.0966639 2.16236e-07 Force max component initial, final = 0.0915975 5.24991e-08 Final line search alpha, max atom move = 0.5 2.62496e-08 Iterations, force evaluations = 362 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69396 | 0.69396 | 0.69396 | 0.0 | 85.09 Neigh | 0.015843 | 0.015843 | 0.015843 | 0.0 | 1.94 Comm | 0.033841 | 0.033841 | 0.033841 | 0.0 | 4.15 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.04 Other | | 0.07151 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62908 ave 62908 max 62908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62908 Ave neighs/atom = 542.31 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719727 -16.626863 -16.626863 -58.780043 11.498335 -0.37565138 -187.46281 -16.626863 0 719800 -16.627398 -16.627398 20.941127 25.511444 12.851761 24.460177 -16.627398 0 719900 -16.627407 -16.627407 -0.48318532 -0.46827476 -0.49173544 -0.48954575 -16.627407 0 720000 -16.627407 -16.627407 -0.007480947 -0.060579252 -0.038065254 0.076201665 -16.627407 0 720080 -16.627407 -16.627407 0.00058986246 0.00096880403 -0.0087379968 0.0095387801 -16.627407 0 Loop time of 0.705495 on 1 procs for 353 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6268631258 -16.6274069237 -16.6274069237 Force two-norm initial, final = 0.116907 8.27474e-06 Force max component initial, final = 0.110796 5.63767e-06 Final line search alpha, max atom move = 1 5.63767e-06 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58939 | 0.58939 | 0.58939 | 0.0 | 83.54 Neigh | 0.02381 | 0.02381 | 0.02381 | 0.0 | 3.37 Comm | 0.021291 | 0.021291 | 0.021291 | 0.0 | 3.02 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.05 Other | | 0.07059 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62909 ave 62909 max 62909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62909 Ave neighs/atom = 542.319 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 : 720080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720080 -16.634949 -16.634949 -69.199741 11.275554 -0.13456063 -218.74022 -16.634949 0 720100 -16.635601 -16.635601 -5.6698974 -10.179852 11.223221 -18.053062 -16.635601 0 720200 -16.635707 -16.635707 -0.15289956 0.81364796 -0.96457182 -0.30777482 -16.635707 0 720300 -16.635708 -16.635708 0.84000607 1.4800413 0.78389653 0.25608041 -16.635708 0 720400 -16.635708 -16.635708 0.32044231 0.64741713 0.34102367 -0.027113875 -16.635708 0 720500 -16.635708 -16.635708 -0.0080304419 -0.061723921 -0.044010793 0.081643388 -16.635708 0 720600 -16.635708 -16.635708 0.00011582077 0.0019545869 -0.0022172622 0.00061013762 -16.635708 0 720700 -16.635708 -16.635708 4.747292e-05 7.4950772e-05 4.0123465e-05 2.7344523e-05 -16.635708 0 720703 -16.635708 -16.635708 3.8945576e-07 -1.7559889e-06 -5.5991992e-08 2.9803482e-06 -16.635708 0 Loop time of 2.09498 on 1 procs for 623 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 = -16.6349490486 -16.6357077602 -16.6357077602 Force two-norm initial, final = 0.136437 5.44749e-09 Force max component initial, final = 0.129231 1.76078e-09 Final line search alpha, max atom move = 0.5 8.80391e-10 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6869 | 1.6869 | 1.6869 | 0.0 | 80.52 Neigh | 0.073794 | 0.073794 | 0.073794 | 0.0 | 3.52 Comm | 0.071479 | 0.071479 | 0.071479 | 0.0 | 3.41 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.03 Other | | 0.2619 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62925 ave 62925 max 62925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62925 Ave neighs/atom = 542.457 Neighbor list builds = 29 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 : 720703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720703 -16.64449 -16.64449 -80.192918 8.3703754 0.19522419 -249.14435 -16.64449 0 720800 -16.645495 -16.645495 0.82424854 0.17927951 1.654734 0.63873213 -16.645495 0 720900 -16.645496 -16.645496 0.74719246 0.95464409 0.84806316 0.43887013 -16.645496 0 721000 -16.645496 -16.645496 0.0859507 0.043167743 0.098307926 0.11637643 -16.645496 0 721100 -16.645496 -16.645496 0.021416095 0.014772375 0.026005149 0.023470763 -16.645496 0 721200 -16.645496 -16.645496 -0.0015913319 0.0016610655 -0.0030461941 -0.0033888671 -16.645496 0 721300 -16.645496 -16.645496 -0.0022296392 -0.0059061482 -0.0022732038 0.0014904344 -16.645496 0 721400 -16.645496 -16.645496 -0.0010343829 0.00028466901 -0.0027839521 -0.00060386566 -16.645496 0 721500 -16.645496 -16.645496 5.4816225e-05 0.00046823979 0.00021400893 -0.00051780005 -16.645496 0 721600 -16.645496 -16.645496 -1.1422911e-06 1.9826119e-06 -3.9384846e-06 -1.4710006e-06 -16.645496 0 721700 -16.645496 -16.645496 -3.7925741e-09 1.0316326e-09 -1.2458282e-09 -1.1163527e-08 -16.645496 0 721715 -16.645496 -16.645496 -1.2941627e-09 -2.298237e-09 -3.3468858e-09 1.7626347e-09 -16.645496 0 Loop time of 2.44198 on 1 procs for 1012 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 = -16.6444895766 -16.6454964285 -16.6454964285 Force two-norm initial, final = 0.155388 3.287e-12 Force max component initial, final = 0.147126 1.97549e-12 Final line search alpha, max atom move = 1 1.97549e-12 Iterations, force evaluations = 1012 2023 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0137 | 2.0137 | 2.0137 | 0.0 | 82.46 Neigh | 0.090936 | 0.090936 | 0.090936 | 0.0 | 3.72 Comm | 0.073243 | 0.073243 | 0.073243 | 0.0 | 3.00 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.01 Modify | 0.018652 | 0.018652 | 0.018652 | 0.0 | 0.76 Other | | 0.2452 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 25 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721715 -16.655509 -16.655509 -91.175948 3.7351796 1.5876247 -278.85065 -16.655509 0 721800 -16.656783 -16.656783 1.419945 10.001742 -0.90801118 -4.8338954 -16.656783 0 721900 -16.656786 -16.656786 0.1442801 0.21398875 -0.36914506 0.5879966 -16.656786 0 722000 -16.656786 -16.656786 0.04441018 0.09127777 0.0067181203 0.035234649 -16.656786 0 722070 -16.656786 -16.656786 -7.0722639e-06 2.4917923e-05 -2.6990564e-05 -1.914415e-05 -16.656786 0 Loop time of 0.582425 on 1 procs for 355 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 = -16.6555085778 -16.656785958 -16.656785958 Force two-norm initial, final = 0.173848 1.13601e-06 Force max component initial, final = 0.164581 2.73498e-07 Final line search alpha, max atom move = 0.5 1.36749e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47257 | 0.47257 | 0.47257 | 0.0 | 81.14 Neigh | 0.025617 | 0.025617 | 0.025617 | 0.0 | 4.40 Comm | 0.022202 | 0.022202 | 0.022202 | 0.0 | 3.81 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.06 Other | | 0.06159 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 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 : 722070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722070 -16.667937 -16.667937 -99.151435 -2.55859 4.0314791 -298.92719 -16.667937 0 722100 -16.669353 -16.669353 -7.005858 -8.3288847 -41.764017 29.075328 -16.669353 0 722200 -16.669456 -16.669456 0.44968897 -0.87064863 2.6925763 -0.47286075 -16.669456 0 722300 -16.669459 -16.669459 -0.76954912 -1.2411343 -0.26620162 -0.80131142 -16.669459 0 722400 -16.66946 -16.66946 -0.032358958 -0.41155632 0.26461907 0.049860379 -16.66946 0 722500 -16.66946 -16.66946 -0.10343025 -0.032324652 -0.25024419 -0.027721906 -16.66946 0 722600 -16.66946 -16.66946 0.0074692508 0.014216022 0.019928291 -0.011736561 -16.66946 0 722700 -16.66946 -16.66946 -0.00051068796 -0.00071118105 -0.00060834648 -0.00021253636 -16.66946 0 722716 -16.66946 -16.66946 0.00014286921 0.00026319094 0.00018486358 -1.9446876e-05 -16.66946 0 Loop time of 1.25516 on 1 procs for 646 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6679373718 -16.6694596417 -16.6694596417 Force two-norm initial, final = 0.186712 3.59169e-07 Force max component initial, final = 0.176328 1.55136e-07 Final line search alpha, max atom move = 1 1.55136e-07 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.057 | 1.057 | 1.057 | 0.0 | 84.22 Neigh | 0.044325 | 0.044325 | 0.044325 | 0.0 | 3.53 Comm | 0.04011 | 0.04011 | 0.04011 | 0.0 | 3.20 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.05 Other | | 0.1128 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63018 ave 63018 max 63018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63018 Ave neighs/atom = 543.259 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 : 722716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722716 -16.681488 -16.681488 -105.45889 -12.242352 8.1475323 -312.28185 -16.681488 0 722800 -16.683177 -16.683177 -10.724438 10.568662 -21.488795 -21.25318 -16.683177 0 722900 -16.683191 -16.683191 0.19752874 -0.57542737 0.40144976 0.76656385 -16.683191 0 723000 -16.683191 -16.683191 -0.0083940798 -0.0082162998 -0.01202403 -0.0049419098 -16.683191 0 723067 -16.683191 -16.683191 0.0013148765 0.0014704164 0.0014893435 0.00098486959 -16.683191 0 Loop time of 1.11506 on 1 procs for 351 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 = -16.6814883933 -16.6831906225 -16.6831906225 Force two-norm initial, final = 0.195461 1.81565e-06 Force max component initial, final = 0.184091 8.77456e-07 Final line search alpha, max atom move = 1 8.77456e-07 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85855 | 0.85855 | 0.85855 | 0.0 | 77.00 Neigh | 0.054869 | 0.054869 | 0.054869 | 0.0 | 4.92 Comm | 0.055045 | 0.055045 | 0.055045 | 0.0 | 4.94 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.04 Other | | 0.1461 | | | 13.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63114 ave 63114 max 63114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63114 Ave neighs/atom = 544.086 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723067 -16.695581 -16.695581 -108.07406 -25.249919 13.194327 -312.16659 -16.695581 0 723100 -16.697195 -16.697195 52.530465 60.425543 42.924929 54.240922 -16.697195 0 723200 -16.697309 -16.697309 1.6980057 1.2114162 3.8231412 0.059459542 -16.697309 0 723300 -16.69731 -16.69731 -0.50531061 -0.81425048 -0.17043913 -0.53124221 -16.69731 0 723400 -16.69731 -16.69731 -0.0056249151 -0.0060102222 -0.0063128853 -0.0045516379 -16.69731 0 723500 -16.69731 -16.69731 1.0705162e-05 4.9522829e-06 2.08272e-06 2.5080484e-05 -16.69731 0 723600 -16.69731 -16.69731 3.1844751e-08 -2.7329716e-08 -4.94074e-08 1.7227137e-07 -16.69731 0 723700 -16.69731 -16.69731 6.8594475e-09 2.2987754e-08 -5.492022e-09 3.0826109e-09 -16.69731 0 723742 -16.69731 -16.69731 9.1032754e-10 -1.287968e-10 7.6256039e-10 2.097219e-09 -16.69731 0 Loop time of 1.29609 on 1 procs for 675 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 = -16.6955810904 -16.697310129 -16.697310129 Force two-norm initial, final = 0.196126 1.65341e-12 Force max component initial, final = 0.183906 1.23565e-12 Final line search alpha, max atom move = 1 1.23565e-12 Iterations, force evaluations = 675 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0841 | 1.0841 | 1.0841 | 0.0 | 83.64 Neigh | 0.04072 | 0.04072 | 0.04072 | 0.0 | 3.14 Comm | 0.041402 | 0.041402 | 0.041402 | 0.0 | 3.19 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.05 Other | | 0.1291 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 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 : 723742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723742 -16.709167 -16.709167 -101.28941 -40.564396 24.786704 -288.09054 -16.709167 0 723800 -16.710619 -16.710619 -4.6976764 -24.891562 -3.1588198 13.957352 -16.710619 0 723900 -16.710676 -16.710676 0.59510897 0.62587075 0.54310352 0.61635263 -16.710676 0 724000 -16.710676 -16.710676 0.62857545 0.8969284 0.57225092 0.41654703 -16.710676 0 724100 -16.710676 -16.710676 -0.34273252 -0.3161937 -0.42285959 -0.28914427 -16.710676 0 724200 -16.710676 -16.710676 0.0028259615 0.0077414427 0.0041129205 -0.0033764787 -16.710676 0 724220 -16.710676 -16.710676 0.00022722239 0.00097232981 0.00052454174 -0.00081520436 -16.710676 0 Loop time of 0.918097 on 1 procs for 478 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7091668469 -16.7106760758 -16.7106760758 Force two-norm initial, final = 0.182823 9.23558e-07 Force max component initial, final = 0.169617 5.7211e-07 Final line search alpha, max atom move = 1 5.7211e-07 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73984 | 0.73984 | 0.73984 | 0.0 | 80.58 Neigh | 0.03551 | 0.03551 | 0.03551 | 0.0 | 3.87 Comm | 0.045897 | 0.045897 | 0.045897 | 0.0 | 5.00 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.06 Other | | 0.0962 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 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 : 724220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724220 -16.720734 -16.720734 -86.852886 -57.781531 37.214496 -239.99162 -16.720734 0 724300 -16.721752 -16.721752 6.1219388 4.6746731 6.0674792 7.6236642 -16.721752 0 724400 -16.721756 -16.721756 0.080827882 0.011736292 -0.24274337 0.47349073 -16.721756 0 724500 -16.721756 -16.721756 0.023362575 0.035416413 -0.018911473 0.053582785 -16.721756 0 724575 -16.721756 -16.721756 1.1030798e-05 7.2857477e-05 -0.00010627535 6.651027e-05 -16.721756 0 Loop time of 0.565281 on 1 procs for 355 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 = -16.7207335115 -16.7217561553 -16.7217561553 Force two-norm initial, final = 0.155846 1.17314e-06 Force max component initial, final = 0.141219 3.17304e-07 Final line search alpha, max atom move = 0.5 1.58652e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46512 | 0.46512 | 0.46512 | 0.0 | 82.28 Neigh | 0.018852 | 0.018852 | 0.018852 | 0.0 | 3.34 Comm | 0.021338 | 0.021338 | 0.021338 | 0.0 | 3.77 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.01 Modify | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.06 Other | | 0.05954 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63210 ave 63210 max 63210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63210 Ave neighs/atom = 544.914 Neighbor list builds = 16 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 : 724575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724575 -16.72859 -16.72859 -60.510213 -75.925079 54.13571 -159.74127 -16.72859 0 724600 -16.728973 -16.728973 -30.73475 -39.886641 -14.216129 -38.10148 -16.728973 0 724700 -16.729036 -16.729036 3.3107862 0.88438181 1.4470504 7.6009265 -16.729036 0 724800 -16.729037 -16.729037 0.24528402 -0.013155585 -0.051634793 0.80064244 -16.729037 0 724900 -16.729037 -16.729037 0.18883456 -0.053774146 0.12690375 0.49337409 -16.729037 0 725000 -16.729037 -16.729037 0.0041832579 0.0036723722 0.003190125 0.0056872763 -16.729037 0 725100 -16.729037 -16.729037 1.2248785e-05 1.3425704e-05 4.6711505e-05 -2.3390855e-05 -16.729037 0 725200 -16.729037 -16.729037 2.0324855e-06 -2.9077162e-06 5.8468171e-06 3.1583555e-06 -16.729037 0 725300 -16.729037 -16.729037 9.1453638e-07 2.4612922e-06 3.2289727e-07 -4.0580359e-08 -16.729037 0 725400 -16.729037 -16.729037 3.5623689e-09 -1.9357488e-09 1.7891991e-09 1.0833656e-08 -16.729037 0 725408 -16.729037 -16.729037 -5.7532289e-09 -4.5201234e-09 -2.9295132e-09 -9.81005e-09 -16.729037 0 Loop time of 1.71293 on 1 procs for 833 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 = -16.7285897182 -16.7290373589 -16.7290373589 Force two-norm initial, final = 0.114253 7.03382e-12 Force max component initial, final = 0.0939561 5.77051e-12 Final line search alpha, max atom move = 1 5.77051e-12 Iterations, force evaluations = 833 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4107 | 1.4107 | 1.4107 | 0.0 | 82.35 Neigh | 0.068828 | 0.068828 | 0.068828 | 0.0 | 4.02 Comm | 0.080831 | 0.080831 | 0.080831 | 0.0 | 4.72 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.05 Other | | 0.1515 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 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 : 725408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725408 -16.731669 -16.731669 -22.003078 -78.050814 70.821796 -58.780216 -16.731669 0 725500 -16.731739 -16.731739 -0.10127509 0.41030212 0.2232631 -0.93739048 -16.731739 0 725600 -16.731739 -16.731739 0.025102326 0.023621195 0.015637828 0.036047956 -16.731739 0 725700 -16.731739 -16.731739 0.0014602634 0.00058722609 0.0016956942 0.00209787 -16.731739 0 725770 -16.731739 -16.731739 -1.5067439e-07 -3.1202166e-05 -3.7088519e-05 6.7838661e-05 -16.731739 0 Loop time of 1.24514 on 1 procs for 362 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 = -16.7316685162 -16.7317388527 -16.7317388527 Force two-norm initial, final = 0.0721751 1.38417e-07 Force max component initial, final = 0.0458946 3.98911e-08 Final line search alpha, max atom move = 0.5 1.99456e-08 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0692 | 1.0692 | 1.0692 | 0.0 | 85.87 Neigh | 0.001966 | 0.001966 | 0.001966 | 0.0 | 0.16 Comm | 0.023299 | 0.023299 | 0.023299 | 0.0 | 1.87 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.03 Other | | 0.1502 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 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 : 725770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725770 -16.730262 -16.730262 12.238746 -77.358834 80.953106 33.121965 -16.730262 0 725800 -16.730292 -16.730292 0.59517562 0.70691021 0.63031123 0.44830541 -16.730292 0 725900 -16.730293 -16.730293 -0.035217592 -0.061659375 -0.060570837 0.016577438 -16.730293 0 726000 -16.730293 -16.730293 -0.0231694 -0.063507944 -0.059534331 0.053534074 -16.730293 0 726100 -16.730293 -16.730293 0.0012932464 -0.0035867526 -0.0029997849 0.010466277 -16.730293 0 726200 -16.730293 -16.730293 -0.00036553375 -0.00022403527 -0.0012129637 0.00034039774 -16.730293 0 726259 -16.730293 -16.730293 4.6344754e-05 0.00036971573 -0.00029457454 6.3893076e-05 -16.730293 0 Loop time of 0.958804 on 1 procs for 489 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7302624567 -16.7302927138 -16.7302927138 Force two-norm initial, final = 0.0690582 3.26332e-07 Force max component initial, final = 0.0475965 2.17446e-07 Final line search alpha, max atom move = 1 2.17446e-07 Iterations, force evaluations = 489 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81721 | 0.81721 | 0.81721 | 0.0 | 85.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046381 | 0.046381 | 0.046381 | 0.0 | 4.84 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.06 Other | | 0.0945 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 726259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726259 -16.725851 -16.725851 37.386403 -69.774746 82.937088 98.996867 -16.725851 0 726300 -16.726006 -16.726006 -2.7802981 -2.9580424 2.2976418 -7.6804937 -16.726006 0 726400 -16.726017 -16.726017 -0.65984003 -0.69044888 1.8035122 -3.0925834 -16.726017 0 726500 -16.726017 -16.726017 0.23493999 0.4236168 0.20898114 0.072222043 -16.726017 0 726600 -16.726017 -16.726017 -0.078544804 0.065920222 -0.29660951 -0.0049451208 -16.726017 0 726700 -16.726017 -16.726017 0.00021672572 -0.0041351412 0.00017931893 0.0046059995 -16.726017 0 726800 -16.726017 -16.726017 1.1340532e-05 3.3259095e-06 1.1619908e-05 1.9075778e-05 -16.726017 0 726900 -16.726017 -16.726017 3.5887566e-07 6.4578866e-07 6.1531572e-07 -1.8447739e-07 -16.726017 0 726965 -16.726017 -16.726017 8.6482379e-10 1.2052087e-10 -3.1832982e-09 5.6572487e-09 -16.726017 0 Loop time of 1.72253 on 1 procs for 706 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 = -16.7258510651 -16.7260171801 -16.7260171801 Force two-norm initial, final = 0.0891336 2.23826e-11 Force max component initial, final = 0.0582084 5.22051e-12 Final line search alpha, max atom move = 0.5 2.61025e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4386 | 1.4386 | 1.4386 | 0.0 | 83.52 Neigh | 0.010315 | 0.010315 | 0.010315 | 0.0 | 0.60 Comm | 0.050044 | 0.050044 | 0.050044 | 0.0 | 2.91 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.04 Other | | 0.2226 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63210 ave 63210 max 63210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63210 Ave neighs/atom = 544.914 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 : 726965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726965 -16.720137 -16.720137 52.446558 -56.527398 78.814692 135.05238 -16.720137 0 727000 -16.720407 -16.720407 -13.057483 -30.503294 -1.4767567 -7.1923975 -16.720407 0 727100 -16.720419 -16.720419 -0.30783383 -0.25648256 -0.095810501 -0.57120842 -16.720419 0 727200 -16.720419 -16.720419 -0.068869495 0.11143319 -0.13839265 -0.17964903 -16.720419 0 727300 -16.720419 -16.720419 -0.017352988 0.058162455 -0.028200251 -0.08202117 -16.720419 0 727400 -16.720419 -16.720419 -0.00010570229 0.0011020244 -0.00068918419 -0.00072994713 -16.720419 0 727469 -16.720419 -16.720419 3.6717102e-05 4.085751e-05 0.00042064172 -0.00035134793 -16.720419 0 Loop time of 0.869912 on 1 procs for 504 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 = -16.7201373317 -16.720418851 -16.720418851 Force two-norm initial, final = 0.102169 3.25066e-07 Force max component initial, final = 0.0794212 2.47389e-07 Final line search alpha, max atom move = 1 2.47389e-07 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72546 | 0.72546 | 0.72546 | 0.0 | 83.39 Neigh | 0.011516 | 0.011516 | 0.011516 | 0.0 | 1.32 Comm | 0.032871 | 0.032871 | 0.032871 | 0.0 | 3.78 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.06 Other | | 0.09935 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63210 ave 63210 max 63210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63210 Ave neighs/atom = 544.914 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 : 727469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727469 -16.714379 -16.714379 54.553958 -46.83914 67.98049 142.52052 -16.714379 0 727500 -16.714656 -16.714656 -9.712401 -8.9170534 -5.4688702 -14.751279 -16.714656 0 727600 -16.714678 -16.714678 -0.056203177 -0.87430639 1.2520693 -0.54637246 -16.714678 0 727700 -16.714679 -16.714679 -0.0021759143 0.048544405 -0.019612062 -0.035460085 -16.714679 0 727800 -16.714679 -16.714679 1.3212501e-05 -0.0002758668 7.2438899e-05 0.0002430654 -16.714679 0 727900 -16.714679 -16.714679 -0.00012965226 -9.3028754e-05 -0.00014418677 -0.00015174125 -16.714679 0 727927 -16.714679 -16.714679 -6.9482761e-08 2.8403855e-07 -3.1818208e-07 -1.7430475e-07 -16.714679 0 Loop time of 0.877736 on 1 procs for 458 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 = -16.7143790199 -16.714678572 -16.714678572 Force two-norm initial, final = 0.101584 9.79436e-10 Force max component initial, final = 0.0838318 1.87185e-10 Final line search alpha, max atom move = 0.5 9.35925e-11 Iterations, force evaluations = 458 915 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67812 | 0.67812 | 0.67812 | 0.0 | 77.26 Neigh | 0.029388 | 0.029388 | 0.029388 | 0.0 | 3.35 Comm | 0.032989 | 0.032989 | 0.032989 | 0.0 | 3.76 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.05 Other | | 0.1366 | | | 15.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63218 ave 63218 max 63218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63218 Ave neighs/atom = 544.983 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 : 727927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727927 -16.709329 -16.709329 46.130811 -37.172404 52.994246 122.57059 -16.709329 0 728000 -16.70956 -16.70956 2.7618313 -2.8417159 4.0375292 7.0896805 -16.70956 0 728100 -16.709561 -16.709561 -0.1689278 -0.13945497 -0.16570776 -0.20162069 -16.709561 0 728200 -16.709561 -16.709561 -0.001503836 -0.00037360246 -0.0093462834 0.0052083779 -16.709561 0 728300 -16.709561 -16.709561 -0.00015316628 0.00050197946 0.00082676362 -0.0017882419 -16.709561 0 728344 -16.709561 -16.709561 -0.0041882212 -0.0026783327 -0.0011401963 -0.0087461345 -16.709561 0 Loop time of 0.815749 on 1 procs for 417 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 = -16.7093287847 -16.7095605579 -16.7095605579 Force two-norm initial, final = 0.085937 5.56771e-06 Force max component initial, final = 0.0721145 5.14559e-06 Final line search alpha, max atom move = 1 5.14559e-06 Iterations, force evaluations = 417 833 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66876 | 0.66876 | 0.66876 | 0.0 | 81.98 Neigh | 0.011784 | 0.011784 | 0.011784 | 0.0 | 1.44 Comm | 0.041372 | 0.041372 | 0.041372 | 0.0 | 5.07 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.06 Other | | 0.09325 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 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 : 728344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728344 -16.705362 -16.705362 36.472712 -26.629736 39.06103 96.986842 -16.705362 0 728400 -16.705505 -16.705505 -6.8758327 -11.578024 -1.0965019 -7.9529724 -16.705505 0 728500 -16.705507 -16.705507 0.31367358 0.20938708 0.33342146 0.39821219 -16.705507 0 728600 -16.705507 -16.705507 -0.32309782 -0.24146992 -0.19000077 -0.53782277 -16.705507 0 728700 -16.705508 -16.705508 -0.001158114 0.025310853 -0.035923776 0.0071385811 -16.705508 0 728800 -16.705508 -16.705508 0.0094738855 -0.0054119754 0.023469692 0.01036394 -16.705508 0 728900 -16.705508 -16.705508 -0.0057597336 -0.0089543944 -0.0026933405 -0.0056314658 -16.705508 0 729000 -16.705508 -16.705508 -1.4590353e-05 7.065695e-05 -7.8296326e-05 -3.6131682e-05 -16.705508 0 729050 -16.705508 -16.705508 5.2539331e-09 -2.1866463e-06 -1.0516083e-06 3.2540163e-06 -16.705508 0 Loop time of 1.84722 on 1 procs for 706 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7053620451 -16.7055075013 -16.7055075013 Force two-norm initial, final = 0.0669762 4.85261e-09 Force max component initial, final = 0.0570741 1.91485e-09 Final line search alpha, max atom move = 0.5 9.57424e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5252 | 1.5252 | 1.5252 | 0.0 | 82.57 Neigh | 0.0083866 | 0.0083866 | 0.0083866 | 0.0 | 0.45 Comm | 0.067932 | 0.067932 | 0.067932 | 0.0 | 3.68 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.04 Other | | 0.2447 | | | 13.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63202 ave 63202 max 63202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63202 Ave neighs/atom = 544.845 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 : 729050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729050 -16.702716 -16.702716 25.627703 -15.970404 26.226759 66.626755 -16.702716 0 729100 -16.702782 -16.702782 -0.5605384 -0.86838452 -0.17044165 -0.64278904 -16.702782 0 729200 -16.702784 -16.702784 -0.0044185845 -0.023754947 0.063585273 -0.05308608 -16.702784 0 729300 -16.702784 -16.702784 0.0013139295 0.0019545622 0.0023325057 -0.00034527954 -16.702784 0 729400 -16.702784 -16.702784 2.0643247e-05 -7.9878047e-05 5.8607339e-05 8.320045e-05 -16.702784 0 729500 -16.702784 -16.702784 -1.279982e-05 -8.8939899e-06 -1.0095026e-05 -1.9410445e-05 -16.702784 0 729600 -16.702784 -16.702784 -6.2048625e-08 -1.0669869e-07 -2.2663619e-08 -5.6783565e-08 -16.702784 0 729631 -16.702784 -16.702784 3.703391e-10 -5.3559583e-10 2.2608667e-09 -6.142536e-10 -16.702784 0 Loop time of 1.37973 on 1 procs for 581 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7027163063 -16.7027835087 -16.7027835087 Force two-norm initial, final = 0.0454893 4.5576e-12 Force max component initial, final = 0.0392146 1.33082e-12 Final line search alpha, max atom move = 1 1.33082e-12 Iterations, force evaluations = 581 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1599 | 1.1599 | 1.1599 | 0.0 | 84.07 Neigh | 0.022935 | 0.022935 | 0.022935 | 0.0 | 1.66 Comm | 0.069788 | 0.069788 | 0.069788 | 0.0 | 5.06 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.05 Other | | 0.1263 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729631 -16.701493 -16.701493 11.020655 -8.5680173 11.307169 30.322813 -16.701493 0 729700 -16.701508 -16.701508 0.17770451 0.20698587 -0.039614697 0.36574235 -16.701508 0 729800 -16.701508 -16.701508 0.018100617 -0.01130775 0.06102972 0.0045798813 -16.701508 0 729900 -16.701508 -16.701508 0.0091248776 0.020131401 -0.0040668789 0.011310111 -16.701508 0 730000 -16.701508 -16.701508 0.0047156743 0.0038033321 0.0058137576 0.0045299331 -16.701508 0 730003 -16.701508 -16.701508 1.680391e-05 0.00027693972 -0.00027573088 4.9202887e-05 -16.701508 0 Loop time of 0.837354 on 1 procs for 372 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7014934948 -16.7015081732 -16.7015081732 Force two-norm initial, final = 0.0208118 5.57262e-07 Force max component initial, final = 0.0178493 1.6303e-07 Final line search alpha, max atom move = 0.5 8.1515e-08 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70683 | 0.70683 | 0.70683 | 0.0 | 84.41 Neigh | 0.0047603 | 0.0047603 | 0.0047603 | 0.0 | 0.57 Comm | 0.039609 | 0.039609 | 0.039609 | 0.0 | 4.73 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.05 Other | | 0.08561 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730003 -16.701721 -16.701721 -2.1394162 0.24554397 -1.8625395 -4.8012531 -16.701721 0 730100 -16.701721 -16.701721 -0.013408487 -0.01204514 -0.016252082 -0.011928238 -16.701721 0 730200 -16.701721 -16.701721 -0.0033598065 -0.0044975074 -0.0035269182 -0.002054994 -16.701721 0 730300 -16.701721 -16.701721 -1.1153019e-05 -8.881645e-05 3.9186466e-05 1.6170928e-05 -16.701721 0 730400 -16.701721 -16.701721 -7.4474867e-07 9.2003075e-06 -1.2931245e-05 1.4966918e-06 -16.701721 0 730500 -16.701721 -16.701721 3.1410368e-08 1.1129092e-08 5.473938e-08 2.8362632e-08 -16.701721 0 730534 -16.701721 -16.701721 5.5388512e-10 2.0306418e-09 -1.6015452e-09 1.2325587e-09 -16.701721 0 Loop time of 1.16138 on 1 procs for 531 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 = -16.7017205248 -16.7017208476 -16.7017208476 Force two-norm initial, final = 0.00317915 4.05908e-12 Force max component initial, final = 0.00282637 1.19537e-12 Final line search alpha, max atom move = 1 1.19537e-12 Iterations, force evaluations = 531 1061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0175 | 1.0175 | 1.0175 | 0.0 | 87.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034631 | 0.034631 | 0.034631 | 0.0 | 2.98 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.01 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.05 Other | | 0.1085 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 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 : 730534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730534 -16.70339 -16.70339 -15.157497 8.9127081 -14.764024 -39.621175 -16.70339 0 730600 -16.703414 -16.703414 0.41589089 -0.022207871 0.11591251 1.153968 -16.703414 0 730700 -16.703414 -16.703414 0.16585795 -0.055537391 0.24604838 0.30706287 -16.703414 0 730800 -16.703414 -16.703414 0.027942229 0.0035807077 0.071490322 0.0087556568 -16.703414 0 730900 -16.703414 -16.703414 0.00097394628 0.00077598427 0.00099742523 0.0011484294 -16.703414 0 731000 -16.703414 -16.703414 0.0004659027 0.00058798963 0.00038412896 0.00042558952 -16.703414 0 731100 -16.703414 -16.703414 -8.6092115e-06 -9.893067e-06 2.7002375e-06 -1.8634805e-05 -16.703414 0 731200 -16.703414 -16.703414 -4.6845625e-08 5.8735453e-08 -2.241421e-07 2.4869777e-08 -16.703414 0 731220 -16.703414 -16.703414 -1.8406146e-07 -2.1695896e-07 -4.9843421e-08 -2.85382e-07 -16.703414 0 Loop time of 1.44805 on 1 procs for 686 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 = -16.7033898043 -16.703414153 -16.703414153 Force two-norm initial, final = 0.0267804 2.5003e-10 Force max component initial, final = 0.0233237 1.67997e-10 Final line search alpha, max atom move = 1 1.67997e-10 Iterations, force evaluations = 686 1371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1727 | 1.1727 | 1.1727 | 0.0 | 80.99 Neigh | 0.033346 | 0.033346 | 0.033346 | 0.0 | 2.30 Comm | 0.084405 | 0.084405 | 0.084405 | 0.0 | 5.83 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.02 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.05 Other | | 0.1566 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 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 : 731220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731220 -16.706452 -16.706452 -26.150609 19.882431 -27.338526 -70.995733 -16.706452 0 731300 -16.706533 -16.706533 -2.7749262 -2.7457854 -5.4324784 -0.14651494 -16.706533 0 731400 -16.706534 -16.706534 -0.31302857 -0.32136154 0.081468191 -0.69919236 -16.706534 0 731500 -16.706534 -16.706534 -0.08495711 -0.088905611 -0.15912332 -0.0068423963 -16.706534 0 731600 -16.706534 -16.706534 -0.00057485142 -0.0021338986 0.0028822342 -0.0024728899 -16.706534 0 731696 -16.706534 -16.706534 -1.6028186e-06 2.47907e-06 2.1841156e-05 -2.9128682e-05 -16.706534 0 Loop time of 0.822815 on 1 procs for 476 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 = -16.7064524308 -16.7065339717 -16.7065339717 Force two-norm initial, final = 0.0487373 4.75151e-08 Force max component initial, final = 0.0417898 1.71462e-08 Final line search alpha, max atom move = 1 1.71462e-08 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68703 | 0.68703 | 0.68703 | 0.0 | 83.50 Neigh | 0.0074258 | 0.0074258 | 0.0074258 | 0.0 | 0.90 Comm | 0.031398 | 0.031398 | 0.031398 | 0.0 | 3.82 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.07 Other | | 0.09631 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 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 : 731696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731696 -16.710778 -16.710778 -36.23882 28.154607 -39.353496 -97.517571 -16.710778 0 731700 -16.71087 -16.71087 -3.5162438 37.860676 41.607061 -90.016468 -16.71087 0 731800 -16.710935 -16.710935 -2.3571348 -0.97776074 -2.7096871 -3.3839566 -16.710935 0 731900 -16.710937 -16.710937 -0.12798955 -0.17930276 0.81682436 -1.0214902 -16.710937 0 732000 -16.710937 -16.710937 0.094414116 -0.17828154 -0.0057873244 0.46731121 -16.710937 0 732100 -16.710937 -16.710937 -0.018136427 -0.019435696 0.0091979397 -0.044171524 -16.710937 0 732158 -16.710937 -16.710937 -0.00031359137 5.7280028e-05 -0.001538605 0.00054055088 -16.710937 0 Loop time of 1.43294 on 1 procs for 462 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 = -16.7107777084 -16.7109370221 -16.7109370221 Force two-norm initial, final = 0.0675176 9.79889e-07 Force max component initial, final = 0.0573938 9.05419e-07 Final line search alpha, max atom move = 1 9.05419e-07 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2132 | 1.2132 | 1.2132 | 0.0 | 84.66 Neigh | 0.006984 | 0.006984 | 0.006984 | 0.0 | 0.49 Comm | 0.058434 | 0.058434 | 0.058434 | 0.0 | 4.08 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.04 Other | | 0.1537 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 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 : 732158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732158 -16.716081 -16.716081 -44.265517 36.409804 -51.312946 -117.89341 -16.716081 0 732200 -16.716307 -16.716307 3.8205648 -1.9043709 2.9871416 10.378924 -16.716307 0 732300 -16.716318 -16.716318 0.031364702 -0.033891839 -0.11065738 0.23864333 -16.716318 0 732400 -16.716318 -16.716318 0.0098856043 0.040389568 0.029257535 -0.039990291 -16.716318 0 732500 -16.716318 -16.716318 0.00019919604 -0.0013501001 0.0010508038 0.00089688448 -16.716318 0 732600 -16.716318 -16.716318 -6.993957e-05 0.00021365337 0.00011118215 -0.00053465423 -16.716318 0 732685 -16.716318 -16.716318 -7.4828652e-06 -1.6723029e-06 1.1778628e-06 -2.1954156e-05 -16.716318 0 Loop time of 1.78857 on 1 procs for 527 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 = -16.7160806642 -16.7163179273 -16.7163179273 Force two-norm initial, final = 0.0827742 1.78353e-08 Force max component initial, final = 0.0693736 1.29194e-08 Final line search alpha, max atom move = 1 1.29194e-08 Iterations, force evaluations = 527 1053 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4673 | 1.4673 | 1.4673 | 0.0 | 82.04 Neigh | 0.054522 | 0.054522 | 0.054522 | 0.0 | 3.05 Comm | 0.046456 | 0.046456 | 0.046456 | 0.0 | 2.60 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.04 Other | | 0.2195 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 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 : 732685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732685 -16.721876 -16.721876 -49.307586 45.473474 -62.560134 -130.8361 -16.721876 0 732700 -16.72211 -16.72211 6.0006395 3.9389188 11.65254 2.4104601 -16.72211 0 732800 -16.72216 -16.72216 0.39199715 0.62627623 -0.26300404 0.81271924 -16.72216 0 732900 -16.72216 -16.72216 0.098178615 0.56231828 0.0064462147 -0.27422865 -16.72216 0 733000 -16.72216 -16.72216 0.055652136 -0.023639749 0.075068334 0.11552782 -16.72216 0 733100 -16.72216 -16.72216 0.015816751 0.060345163 0.062516663 -0.075411574 -16.72216 0 733163 -16.72216 -16.72216 -6.9281993e-05 1.5735894e-05 -9.0783444e-05 -0.00013279843 -16.72216 0 Loop time of 1.2643 on 1 procs for 478 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7218763986 -16.7221599709 -16.7221599709 Force two-norm initial, final = 0.0936857 1.88404e-07 Force max component initial, final = 0.0769732 7.81321e-08 Final line search alpha, max atom move = 0.5 3.9066e-08 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98812 | 0.98812 | 0.98812 | 0.0 | 78.16 Neigh | 0.044273 | 0.044273 | 0.044273 | 0.0 | 3.50 Comm | 0.046989 | 0.046989 | 0.046989 | 0.0 | 3.72 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.01 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.04 Other | | 0.1843 | | | 14.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733163 -16.727347 -16.727347 -44.091251 56.685647 -72.009564 -116.94984 -16.727347 0 733200 -16.727581 -16.727581 1.5395706 2.3342565 4.5330561 -2.2486009 -16.727581 0 733300 -16.72759 -16.72759 0.32027512 1.077889 0.20966497 -0.32672858 -16.72759 0 733400 -16.72759 -16.72759 0.015786837 0.027764141 0.030538937 -0.010942566 -16.72759 0 733500 -16.72759 -16.72759 9.0276061e-05 -0.00010133301 0.00027097601 0.00010118518 -16.72759 0 733600 -16.72759 -16.72759 5.7748442e-06 9.5819783e-06 3.4577043e-06 4.28485e-06 -16.72759 0 733700 -16.72759 -16.72759 -6.7990069e-07 -7.9637296e-07 -1.1717424e-06 -7.1586689e-08 -16.72759 0 733722 -16.72759 -16.72759 6.3837124e-08 -5.1464235e-10 -4.9411189e-09 1.9696713e-07 -16.72759 0 Loop time of 1.42735 on 1 procs for 559 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 = -16.7273467881 -16.727590463 -16.727590463 Force two-norm initial, final = 0.0911743 1.22924e-10 Force max component initial, final = 0.0687875 1.15859e-10 Final line search alpha, max atom move = 1 1.15859e-10 Iterations, force evaluations = 559 1117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2194 | 1.2194 | 1.2194 | 0.0 | 85.43 Neigh | 0.0083008 | 0.0083008 | 0.0083008 | 0.0 | 0.58 Comm | 0.036511 | 0.036511 | 0.036511 | 0.0 | 2.56 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.04 Other | | 0.1623 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733722 -16.731204 -16.731204 -30.484664 67.563415 -78.00475 -81.012657 -16.731204 0 733800 -16.731328 -16.731328 1.0143676 -0.26932852 -0.10191721 3.4143486 -16.731328 0 733900 -16.731328 -16.731328 0.084081082 0.10576506 0.11448769 0.031990501 -16.731328 0 734000 -16.731328 -16.731328 -0.0042503447 -0.0016428206 -0.00059373317 -0.01051448 -16.731328 0 734090 -16.731328 -16.731328 1.071922e-05 1.0937491e-05 1.1712435e-05 9.5077336e-06 -16.731328 0 Loop time of 0.758103 on 1 procs for 368 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7312043897 -16.7313279336 -16.7313279336 Force two-norm initial, final = 0.0792528 2.1301e-07 Force max component initial, final = 0.0476402 4.30799e-08 Final line search alpha, max atom move = 0.5 2.154e-08 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64437 | 0.64437 | 0.64437 | 0.0 | 85.00 Neigh | 0.0048869 | 0.0048869 | 0.0048869 | 0.0 | 0.64 Comm | 0.036376 | 0.036376 | 0.036376 | 0.0 | 4.80 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.06 Other | | 0.07194 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63202 ave 63202 max 63202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63202 Ave neighs/atom = 544.845 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 : 734090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734090 -16.731854 -16.731854 -4.2924248 77.483912 -78.350664 -12.010522 -16.731854 0 734100 -16.731868 -16.731868 -4.9716868 -6.1652199 -1.721891 -7.0279494 -16.731868 0 734200 -16.731869 -16.731869 0.015226854 0.010938023 0.012692712 0.022049828 -16.731869 0 734300 -16.731869 -16.731869 0.0036050851 0.0030866575 -0.0087918119 0.01652041 -16.731869 0 734400 -16.731869 -16.731869 -0.00024413388 -0.00024203018 -0.00070797616 0.0002176047 -16.731869 0 734500 -16.731869 -16.731869 2.4750159e-07 1.1561446e-05 -9.2214222e-06 -1.5975193e-06 -16.731869 0 734585 -16.731869 -16.731869 1.7014097e-08 1.4385597e-08 1.371032e-08 2.2946375e-08 -16.731869 0 Loop time of 0.937594 on 1 procs for 495 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7318542355 -16.731868945 -16.731868945 Force two-norm initial, final = 0.065231 1.8171e-11 Force max component initial, final = 0.0460685 1.34921e-11 Final line search alpha, max atom move = 1 1.34921e-11 Iterations, force evaluations = 495 989 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79539 | 0.79539 | 0.79539 | 0.0 | 84.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031115 | 0.031115 | 0.031115 | 0.0 | 3.32 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.06 Other | | 0.1104 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 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 : 734585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734585 -16.727907 -16.727907 33.185628 82.663608 -71.54637 88.439648 -16.727907 0 734600 -16.728025 -16.728025 -2.4935685 -1.9330258 1.4975644 -7.0452441 -16.728025 0 734700 -16.728043 -16.728043 -0.49723176 0.1752051 -1.2707766 -0.39612375 -16.728043 0 734800 -16.728043 -16.728043 -0.40147745 -0.42249625 -0.17095372 -0.61098239 -16.728043 0 734900 -16.728043 -16.728043 -0.02829194 -0.016638019 -0.042952847 -0.025284953 -16.728043 0 735000 -16.728043 -16.728043 3.9773503e-06 -9.6206816e-05 8.4312461e-05 2.3826406e-05 -16.728043 0 735100 -16.728043 -16.728043 -2.1628466e-09 -1.831545e-08 1.6239674e-08 -4.4127632e-09 -16.728043 0 735141 -16.728043 -16.728043 -7.1678595e-11 -1.3534934e-09 8.0663833e-10 3.3181932e-10 -16.728043 0 Loop time of 1.45432 on 1 procs for 556 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 = -16.7279072464 -16.7280431816 -16.7280431816 Force two-norm initial, final = 0.08504 2.52673e-12 Force max component initial, final = 0.0519996 7.95751e-13 Final line search alpha, max atom move = 1 7.95751e-13 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1746 | 1.1746 | 1.1746 | 0.0 | 80.77 Neigh | 0.0053809 | 0.0053809 | 0.0053809 | 0.0 | 0.37 Comm | 0.081734 | 0.081734 | 0.081734 | 0.0 | 5.62 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.04 Other | | 0.1918 | | | 13.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735141 -16.719068 -16.719068 74.481399 78.823877 -58.844063 203.46438 -16.719068 0 735200 -16.719683 -16.719683 -11.46066 1.8887001 -17.386469 -18.88421 -16.719683 0 735300 -16.719698 -16.719698 0.047158054 -0.2100152 0.61378904 -0.26229968 -16.719698 0 735400 -16.719698 -16.719698 0.027839318 -0.096504307 0.31661996 -0.1365977 -16.719698 0 735500 -16.719698 -16.719698 0.003163679 -0.0033838953 -0.03797691 0.050851842 -16.719698 0 735600 -16.719698 -16.719698 -0.0026156849 -0.0046571162 -0.0029653804 -0.00022455817 -16.719698 0 735700 -16.719698 -16.719698 -6.5907503e-05 -0.00078840863 6.8320371e-06 0.00058385408 -16.719698 0 735751 -16.719698 -16.719698 0.00022687165 0.00018946624 0.0004642589 2.6889819e-05 -16.719698 0 Loop time of 1.27171 on 1 procs for 610 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7190675193 -16.71969829 -16.71969829 Force two-norm initial, final = 0.140491 3.01106e-07 Force max component initial, final = 0.119647 2.73148e-07 Final line search alpha, max atom move = 1 2.73148e-07 Iterations, force evaluations = 610 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.065 | 1.065 | 1.065 | 0.0 | 83.75 Neigh | 0.017129 | 0.017129 | 0.017129 | 0.0 | 1.35 Comm | 0.051562 | 0.051562 | 0.051562 | 0.0 | 4.05 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.05 Other | | 0.1372 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 735751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735751 -16.706524 -16.706524 110.79642 67.235035 -42.632152 307.78637 -16.706524 0 735800 -16.707807 -16.707807 3.7054376 3.8096912 3.314692 3.9919295 -16.707807 0 735900 -16.707852 -16.707852 -0.19274315 -0.10724003 -0.20974888 -0.26124054 -16.707852 0 736000 -16.707853 -16.707853 -0.004928344 -0.0095496335 0.011102744 -0.016338142 -16.707853 0 736100 -16.707853 -16.707853 0.0034963664 0.0016499389 0.0052071798 0.0036319806 -16.707853 0 736200 -16.707853 -16.707853 3.4357807e-05 4.4140749e-07 0.00021815676 -0.00011552475 -16.707853 0 736300 -16.707853 -16.707853 6.8609429e-07 4.2438548e-06 -1.694849e-06 -4.907229e-07 -16.707853 0 736307 -16.707853 -16.707853 7.1576621e-07 1.0096086e-06 2.8418573e-06 -1.7041673e-06 -16.707853 0 Loop time of 1.41836 on 1 procs for 556 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7065240547 -16.7078526528 -16.7078526528 Force two-norm initial, final = 0.19891 2.2463e-09 Force max component initial, final = 0.18105 1.67265e-09 Final line search alpha, max atom move = 1 1.67265e-09 Iterations, force evaluations = 556 1111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1356 | 1.1356 | 1.1356 | 0.0 | 80.07 Neigh | 0.032072 | 0.032072 | 0.032072 | 0.0 | 2.26 Comm | 0.069211 | 0.069211 | 0.069211 | 0.0 | 4.88 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.05 Other | | 0.1806 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63074 ave 63074 max 63074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63074 Ave neighs/atom = 543.741 Neighbor list builds = 25 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736307 -16.692239 -16.692239 131.82188 48.625285 -28.193279 375.03364 -16.692239 0 736400 -16.694106 -16.694106 0.20033195 0.45153262 0.6083746 -0.45891137 -16.694106 0 736500 -16.694112 -16.694112 -0.27932643 0.023982974 -0.44994425 -0.41201803 -16.694112 0 736600 -16.694112 -16.694112 -0.0055839884 -0.0058737107 -0.0029606754 -0.007917579 -16.694112 0 736700 -16.694112 -16.694112 -0.0015702849 -0.0018345684 -0.0018983355 -0.00097795092 -16.694112 0 736800 -16.694112 -16.694112 -0.0009148557 -0.00060911131 -0.00060319772 -0.0015322581 -16.694112 0 736900 -16.694112 -16.694112 -0.0002776733 -3.0072111e-05 2.5654305e-05 -0.00082860209 -16.694112 0 736970 -16.694112 -16.694112 5.0143582e-05 0.00011609407 0.00013614462 -0.00010180795 -16.694112 0 Loop time of 1.25079 on 1 procs for 663 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6922385852 -16.6941119208 -16.6941119208 Force two-norm initial, final = 0.237587 1.26082e-07 Force max component initial, final = 0.220711 8.0171e-08 Final line search alpha, max atom move = 1 8.0171e-08 Iterations, force evaluations = 663 1325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0265 | 1.0265 | 1.0265 | 0.0 | 82.07 Neigh | 0.033715 | 0.033715 | 0.033715 | 0.0 | 2.70 Comm | 0.058365 | 0.058365 | 0.058365 | 0.0 | 4.67 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.06 Other | | 0.1313 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63066 ave 63066 max 63066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63066 Ave neighs/atom = 543.672 Neighbor list builds = 27 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 : 736970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736970 -16.677872 -16.677872 138.25344 30.190268 -16.94408 401.51413 -16.677872 0 737000 -16.679835 -16.679835 13.246701 11.905903 -9.71308 37.54728 -16.679835 0 737100 -16.679949 -16.679949 -0.11919695 0.24640497 -0.76067965 0.15668384 -16.679949 0 737200 -16.67995 -16.67995 0.015646742 0.010968388 -0.054654803 0.090626641 -16.67995 0 737300 -16.67995 -16.67995 0.00062658555 -0.00098393213 0.0024934316 0.00037025716 -16.67995 0 737325 -16.67995 -16.67995 2.7175145e-07 8.3133198e-05 -7.0367457e-05 -1.1950487e-05 -16.67995 0 Loop time of 0.669814 on 1 procs for 355 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6778721475 -16.6799496634 -16.6799496634 Force two-norm initial, final = 0.252434 1.48905e-07 Force max component initial, final = 0.236431 4.89896e-08 Final line search alpha, max atom move = 0.5 2.44948e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51839 | 0.51839 | 0.51839 | 0.0 | 77.39 Neigh | 0.057225 | 0.057225 | 0.057225 | 0.0 | 8.54 Comm | 0.024808 | 0.024808 | 0.024808 | 0.0 | 3.70 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.06 Other | | 0.0689 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 Neighbor list builds = 29 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 : 737325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737325 -16.664412 -16.664412 132.16299 10.737389 -9.4567111 395.2083 -16.664412 0 737400 -16.666356 -16.666356 1.0305092 0.75125368 0.87030168 1.4699723 -16.666356 0 737500 -16.666389 -16.666389 0.53052443 0.12353752 -0.58431376 2.0523496 -16.666389 0 737600 -16.666389 -16.666389 0.00030205421 -0.00091158748 -0.0026053487 0.0044230988 -16.666389 0 737700 -16.666389 -16.666389 9.5220897e-07 1.0786746e-06 1.2502382e-06 5.2771409e-07 -16.666389 0 737726 -16.666389 -16.666389 1.0530574e-06 3.8385121e-06 -5.6232147e-07 -1.1701835e-07 -16.666389 0 Loop time of 1.02684 on 1 procs for 401 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6644123643 -16.6663887793 -16.6663887793 Force two-norm initial, final = 0.247578 2.81902e-09 Force max component initial, final = 0.232866 2.26344e-09 Final line search alpha, max atom move = 1 2.26344e-09 Iterations, force evaluations = 401 801 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81888 | 0.81888 | 0.81888 | 0.0 | 79.75 Neigh | 0.036107 | 0.036107 | 0.036107 | 0.0 | 3.52 Comm | 0.042644 | 0.042644 | 0.042644 | 0.0 | 4.15 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.04 Other | | 0.1286 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 29 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737726 -16.652276 -16.652276 122.51541 0.53566022 -4.4186454 371.4292 -16.652276 0 737800 -16.653984 -16.653984 0.38072878 1.1381936 -0.47064537 0.47463811 -16.653984 0 737900 -16.653997 -16.653997 0.076203381 0.76544677 -0.21172115 -0.32511548 -16.653997 0 738000 -16.653998 -16.653998 -0.039320134 0.42139432 -0.22648559 -0.31286913 -16.653998 0 738100 -16.653998 -16.653998 -0.0072802461 0.37777113 0.14458903 -0.54420089 -16.653998 0 738200 -16.653998 -16.653998 -0.0046516605 -0.010529209 0.0050914092 -0.0085171815 -16.653998 0 738300 -16.653998 -16.653998 -0.0003925958 -0.0018605821 0.001236011 -0.00055321624 -16.653998 0 738400 -16.653998 -16.653998 -3.8012445e-05 -0.00038098502 0.00057337468 -0.000306427 -16.653998 0 738500 -16.653998 -16.653998 -1.3890809e-05 7.4468432e-05 1.3108623e-05 -0.00012924948 -16.653998 0 738600 -16.653998 -16.653998 -2.4020091e-07 -1.9831298e-08 1.3766728e-07 -8.3843872e-07 -16.653998 0 738700 -16.653998 -16.653998 1.3016098e-09 1.4838091e-09 -6.9265219e-10 3.1136724e-09 -16.653998 0 738708 -16.653998 -16.653998 -3.5081008e-09 -9.2984741e-10 -1.4846566e-09 -8.1097983e-09 -16.653998 0 Loop time of 2.26917 on 1 procs for 982 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 = -16.6522757116 -16.6539977354 -16.6539977354 Force two-norm initial, final = 0.232223 4.91201e-12 Force max component initial, final = 0.218993 4.78131e-12 Final line search alpha, max atom move = 1 4.78131e-12 Iterations, force evaluations = 982 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8824 | 1.8824 | 1.8824 | 0.0 | 82.96 Neigh | 0.053064 | 0.053064 | 0.053064 | 0.0 | 2.34 Comm | 0.095147 | 0.095147 | 0.095147 | 0.0 | 4.19 Output | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.01 Modify | 0.0012727 | 0.0012727 | 0.0012727 | 0.0 | 0.06 Other | | 0.2369 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62898 ave 62898 max 62898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62898 Ave neighs/atom = 542.224 Neighbor list builds = 23 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738708 -16.641636 -16.641636 109.47588 -6.3830999 -1.6220761 336.43282 -16.641636 0 738800 -16.643039 -16.643039 0.63704138 -1.9479774 5.8143848 -1.9552832 -16.643039 0 738900 -16.643043 -16.643043 -0.4261831 -0.30374721 -0.51018369 -0.46461839 -16.643043 0 739000 -16.643043 -16.643043 -0.0065554305 -0.08246184 -0.027479003 0.090274551 -16.643043 0 739100 -16.643043 -16.643043 0.00078541517 0.0022820561 0.0030868009 -0.0030126115 -16.643043 0 739200 -16.643043 -16.643043 3.0082165e-05 2.0556709e-05 -3.0661283e-05 0.00010035107 -16.643043 0 739300 -16.643043 -16.643043 -5.7498486e-06 -2.5436707e-07 -1.6768403e-05 -2.2677542e-07 -16.643043 0 739400 -16.643043 -16.643043 -7.5293437e-09 2.1443436e-09 1.4321346e-08 -3.905372e-08 -16.643043 0 739491 -16.643043 -16.643043 1.5216876e-10 -2.8420965e-10 2.5356794e-10 4.8714798e-10 -16.643043 0 Loop time of 1.96147 on 1 procs for 783 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6416363894 -16.6430432852 -16.6430432852 Force two-norm initial, final = 0.210065 2.11138e-12 Force max component initial, final = 0.19848 4.89121e-13 Final line search alpha, max atom move = 0.5 2.4456e-13 Iterations, force evaluations = 783 1565 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6131 | 1.6131 | 1.6131 | 0.0 | 82.24 Neigh | 0.015128 | 0.015128 | 0.015128 | 0.0 | 0.77 Comm | 0.073783 | 0.073783 | 0.073783 | 0.0 | 3.76 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.04 Other | | 0.2584 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 13 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 : 739491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739491 -16.643872 -16.643872 -7.4212781 -1.7457718 2.7198761 -23.237939 -16.643872 0 739500 -16.643879 -16.643879 0.71301652 -1.9623569 1.9806514 2.120755 -16.643879 0 739600 -16.64388 -16.64388 0.029295611 0.044864899 0.011504801 0.031517131 -16.64388 0 739700 -16.64388 -16.64388 7.0120745e-05 0.0002349401 0.00010716467 -0.00013174253 -16.64388 0 739746 -16.64388 -16.64388 -0.00017371466 -0.00026302816 -9.7473216e-05 -0.0001606426 -16.64388 0 Loop time of 0.720364 on 1 procs for 255 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 = -16.6438721865 -16.6438799939 -16.6438799939 Force two-norm initial, final = 0.0146211 2.30423e-07 Force max component initial, final = 0.0137172 1.55257e-07 Final line search alpha, max atom move = 1 1.55257e-07 Iterations, force evaluations = 255 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62537 | 0.62537 | 0.62537 | 0.0 | 86.81 Neigh | 0.0043252 | 0.0043252 | 0.0043252 | 0.0 | 0.60 Comm | 0.031803 | 0.031803 | 0.031803 | 0.0 | 4.41 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.04 Other | | 0.05846 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 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 : 739746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739746 -16.633356 -16.633356 94.467577 -11.153175 -0.19932277 294.75523 -16.633356 0 739800 -16.634411 -16.634411 -2.464917 -0.2231065 0.57555488 -7.7471993 -16.634411 0 739900 -16.634436 -16.634436 2.1611843 2.9973424 1.2158286 2.2703817 -16.634436 0 740000 -16.634436 -16.634436 0.020875673 0.11942898 -3.0039369e-07 -0.056801665 -16.634436 0 740100 -16.634436 -16.634436 -9.2780373e-06 -0.00054520523 0.00024896847 0.00026840264 -16.634436 0 740200 -16.634436 -16.634436 0.0015361596 0.0010258419 0.001778178 0.001804459 -16.634436 0 740300 -16.634436 -16.634436 0.00013020212 0.00017991709 0.00017601456 3.46747e-05 -16.634436 0 740317 -16.634436 -16.634436 -1.7890159e-05 -8.3903967e-05 -8.5962582e-05 0.00011619607 -16.634436 0 Loop time of 1.30878 on 1 procs for 571 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6333555058 -16.6344356887 -16.6344356887 Force two-norm initial, final = 0.183922 1.00168e-07 Force max component initial, final = 0.173984 6.8586e-08 Final line search alpha, max atom move = 1 6.8586e-08 Iterations, force evaluations = 571 1141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0569 | 1.0569 | 1.0569 | 0.0 | 80.76 Neigh | 0.060388 | 0.060388 | 0.060388 | 0.0 | 4.61 Comm | 0.033625 | 0.033625 | 0.033625 | 0.0 | 2.57 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.05 Other | | 0.1571 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 Neighbor list builds = 13 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 : 740317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740317 -16.625673 -16.625673 79.058046 -14.080936 0.50443544 250.75064 -16.625673 0 740400 -16.626461 -16.626461 0.27708816 0.20452941 0.95191846 -0.3251834 -16.626461 0 740500 -16.626464 -16.626464 0.09977779 0.054157614 0.14544586 0.0997299 -16.626464 0 740600 -16.626464 -16.626464 -0.0053041488 -0.0029191982 -0.0063652405 -0.0066280078 -16.626464 0 740677 -16.626464 -16.626464 -3.3983782e-07 -3.19882e-05 3.5576454e-07 3.0612922e-05 -16.626464 0 Loop time of 0.738354 on 1 procs for 360 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6256732504 -16.6264642568 -16.6264642568 Force two-norm initial, final = 0.156507 9.51647e-08 Force max component initial, final = 0.148085 1.91806e-08 Final line search alpha, max atom move = 0.5 9.59031e-09 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62871 | 0.62871 | 0.62871 | 0.0 | 85.15 Neigh | 0.013337 | 0.013337 | 0.013337 | 0.0 | 1.81 Comm | 0.021666 | 0.021666 | 0.021666 | 0.0 | 2.93 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.05 Other | | 0.07418 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 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 : 740677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740677 -16.619354 -16.619354 64.621804 -14.814067 1.1144588 207.56502 -16.619354 0 740700 -16.619856 -16.619856 -48.723669 -57.034291 -47.726298 -41.410418 -16.619856 0 740800 -16.619902 -16.619902 1.2461239 0.49779731 1.3836433 1.8569311 -16.619902 0 740900 -16.619902 -16.619902 -1.0728171 -0.88829064 -1.4871331 -0.84302752 -16.619902 0 741000 -16.619903 -16.619903 -0.15276209 0.34433086 -0.22136523 -0.5812519 -16.619903 0 741100 -16.619903 -16.619903 0.030798759 0.0068578926 0.049129239 0.036409146 -16.619903 0 741200 -16.619903 -16.619903 0.00036435646 0.00058102584 0.00096714499 -0.00045510145 -16.619903 0 741300 -16.619903 -16.619903 2.2972321e-05 0.0001210326 -3.2325215e-05 -1.9790426e-05 -16.619903 0 741400 -16.619903 -16.619903 6.2673775e-07 1.0976131e-05 -1.5478229e-05 6.3823111e-06 -16.619903 0 741500 -16.619903 -16.619903 4.6373158e-08 2.5710306e-08 1.6972277e-07 -5.6313607e-08 -16.619903 0 741558 -16.619903 -16.619903 4.4778752e-09 -2.09127e-10 -6.9547752e-11 1.37123e-08 -16.619903 0 Loop time of 1.82034 on 1 procs for 881 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 = -16.619354121 -16.6199026414 -16.6199026414 Force two-norm initial, final = 0.129594 4.46832e-11 Force max component initial, final = 0.122636 9.86209e-12 Final line search alpha, max atom move = 1 9.86209e-12 Iterations, force evaluations = 881 1761 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5135 | 1.5135 | 1.5135 | 0.0 | 83.14 Neigh | 0.030312 | 0.030312 | 0.030312 | 0.0 | 1.67 Comm | 0.096051 | 0.096051 | 0.096051 | 0.0 | 5.28 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.05 Other | | 0.1794 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741558 -16.614326 -16.614326 51.338796 -13.139774 1.4169993 165.73916 -16.614326 0 741600 -16.614666 -16.614666 0.85319086 0.13956733 0.6231207 1.7968845 -16.614666 0 741700 -16.614681 -16.614681 0.015523908 0.088103405 0.10514281 -0.1466745 -16.614681 0 741800 -16.614681 -16.614681 -0.01746694 -0.060928887 0.040431666 -0.0319036 -16.614681 0 741900 -16.614681 -16.614681 -0.012864467 -0.016149284 -0.015926125 -0.0065179923 -16.614681 0 742000 -16.614681 -16.614681 0.0010028869 0.018367494 0.026798236 -0.042157069 -16.614681 0 742100 -16.614681 -16.614681 -0.0036395525 -0.014005967 -0.010032747 0.013120057 -16.614681 0 742200 -16.614681 -16.614681 0.0011851836 0.0022913645 0.0030913475 -0.0018271614 -16.614681 0 742300 -16.614681 -16.614681 -1.3947515e-05 -0.00057900223 0.00038081417 0.00015634551 -16.614681 0 742393 -16.614681 -16.614681 0.0001030842 0.00046312738 -0.00046533651 0.00031146172 -16.614681 0 Loop time of 1.92607 on 1 procs for 835 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 = -16.6143263661 -16.614680682 -16.614680682 Force two-norm initial, final = 0.103484 5.07781e-07 Force max component initial, final = 0.0979606 2.75114e-07 Final line search alpha, max atom move = 1 2.75114e-07 Iterations, force evaluations = 835 1667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5452 | 1.5452 | 1.5452 | 0.0 | 80.23 Neigh | 0.025851 | 0.025851 | 0.025851 | 0.0 | 1.34 Comm | 0.1286 | 0.1286 | 0.1286 | 0.0 | 6.68 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.05 Other | | 0.2253 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742393 -16.610522 -16.610522 37.874392 -11.025732 0.045877689 124.60303 -16.610522 0 742400 -16.610658 -16.610658 19.158528 18.625125 13.703489 25.146972 -16.610658 0 742500 -16.610727 -16.610727 0.20462943 0.9968184 -0.55626445 0.17333434 -16.610727 0 742600 -16.610727 -16.610727 0.0019805475 -0.014963204 0.054554396 -0.033649549 -16.610727 0 742700 -16.610727 -16.610727 0.00015122259 0.0011016175 -0.0010050456 0.0003570959 -16.610727 0 742725 -16.610727 -16.610727 -0.00022865814 -0.00014039429 -0.00023967884 -0.00030590128 -16.610727 0 Loop time of 0.671238 on 1 procs for 332 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 = -16.6105219696 -16.6107274834 -16.6107274834 Force two-norm initial, final = 0.0778555 2.62515e-07 Force max component initial, final = 0.0736696 1.8086e-07 Final line search alpha, max atom move = 1 1.8086e-07 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55731 | 0.55731 | 0.55731 | 0.0 | 83.03 Neigh | 0.010019 | 0.010019 | 0.010019 | 0.0 | 1.49 Comm | 0.041387 | 0.041387 | 0.041387 | 0.0 | 6.17 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.06 Other | | 0.06204 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742725 -16.607888 -16.607888 25.760481 -8.5447292 0.40869441 85.417476 -16.607888 0 742800 -16.607986 -16.607986 -0.68161006 -0.79874375 -0.49833323 -0.7477532 -16.607986 0 742900 -16.607987 -16.607987 0.027387974 0.014510613 0.024268051 0.043385259 -16.607987 0 743000 -16.607987 -16.607987 0.00056651991 -0.0020635912 0.00044893842 0.0033142126 -16.607987 0 743081 -16.607987 -16.607987 -7.3731939e-08 -1.2246773e-07 -3.2394315e-08 -6.6333772e-08 -16.607987 0 Loop time of 1.09007 on 1 procs for 356 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 = -16.6078879471 -16.6079865487 -16.6079865487 Force two-norm initial, final = 0.0534437 3.18717e-08 Force max component initial, final = 0.0505138 6.51696e-09 Final line search alpha, max atom move = 0.5 3.25848e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95897 | 0.95897 | 0.95897 | 0.0 | 87.97 Neigh | 0.0039241 | 0.0039241 | 0.0039241 | 0.0 | 0.36 Comm | 0.020873 | 0.020873 | 0.020873 | 0.0 | 1.91 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.03 Other | | 0.1059 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743081 -16.606387 -16.606387 14.212666 -4.9418144 -0.44497614 48.024788 -16.606387 0 743100 -16.606416 -16.606416 -0.28549366 -1.4650585 0.30666724 0.30191027 -16.606416 0 743200 -16.60642 -16.60642 -0.043768675 -0.18264188 -0.23133308 0.28266894 -16.60642 0 743300 -16.60642 -16.60642 0.062515349 0.072920507 0.04501568 0.069609861 -16.60642 0 743400 -16.60642 -16.60642 -0.00058411808 0.0004409034 0.00073029409 -0.0029235517 -16.60642 0 743500 -16.60642 -16.60642 -0.001285603 -0.0019623492 -0.00072722573 -0.0011672341 -16.60642 0 743600 -16.60642 -16.60642 0.00096032095 0.00084704885 0.00015667312 0.0018772409 -16.60642 0 743700 -16.60642 -16.60642 0.00025570999 -0.00029388648 0.00085639483 0.00020462161 -16.60642 0 743800 -16.60642 -16.60642 -0.00062446697 -0.00054850163 -0.00057396707 -0.0007509322 -16.60642 0 743900 -16.60642 -16.60642 -6.8535603e-07 -1.085483e-05 4.4979859e-05 -3.6181097e-05 -16.60642 0 744000 -16.60642 -16.60642 -6.8803884e-06 -9.5791492e-06 -6.0204547e-07 -1.0459971e-05 -16.60642 0 744100 -16.60642 -16.60642 1.0365902e-08 -1.8473236e-07 7.2383399e-08 1.4344667e-07 -16.60642 0 744117 -16.60642 -16.60642 -6.1391431e-08 -4.1654056e-07 -1.7033046e-07 4.0269673e-07 -16.60642 0 Loop time of 2.21853 on 1 procs for 1036 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 = -16.6063874136 -16.6064195492 -16.6064195492 Force two-norm initial, final = 0.0300805 3.80269e-10 Force max component initial, final = 0.0284053 2.46397e-10 Final line search alpha, max atom move = 1 2.46397e-10 Iterations, force evaluations = 1036 2069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8628 | 1.8628 | 1.8628 | 0.0 | 83.96 Neigh | 0.0067852 | 0.0067852 | 0.0067852 | 0.0 | 0.31 Comm | 0.10066 | 0.10066 | 0.10066 | 0.0 | 4.54 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.01 Modify | 0.0011842 | 0.0011842 | 0.0011842 | 0.0 | 0.05 Other | | 0.2468 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 744117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744117 -16.605999 -16.605999 4.943481 0.79823398 0.19181643 13.840393 -16.605999 0 744200 -16.606001 -16.606001 0.0056152839 0.0043193032 0.04727217 -0.034745621 -16.606001 0 744300 -16.606001 -16.606001 0.00045131338 0.0011643298 0.00068939918 -0.00049978881 -16.606001 0 744324 -16.606001 -16.606001 -3.4915714e-06 4.8544508e-06 -7.9476101e-06 -7.381555e-06 -16.606001 0 Loop time of 0.332883 on 1 procs for 207 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 = -16.6059986585 -16.6060011815 -16.6060011815 Force two-norm initial, final = 0.00859371 1.892e-08 Force max component initial, final = 0.00818697 4.70136e-09 Final line search alpha, max atom move = 0.5 2.35068e-09 Iterations, force evaluations = 207 414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2826 | 0.2826 | 0.2826 | 0.0 | 84.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012408 | 0.012408 | 0.012408 | 0.0 | 3.73 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.01 Modify | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.07 Other | | 0.03761 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 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 : 744324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744324 -16.606706 -16.606706 -6.4792972 2.119754 -0.020610282 -21.537035 -16.606706 0 744400 -16.606713 -16.606713 -0.08064487 -0.16748884 0.0025766376 -0.077022404 -16.606713 0 744500 -16.606713 -16.606713 -0.0074819936 0.048268874 -0.037543163 -0.033171692 -16.606713 0 744600 -16.606713 -16.606713 -0.0011627561 -0.0040402697 -0.00056545836 0.0011174597 -16.606713 0 744679 -16.606713 -16.606713 -8.2261117e-08 5.0141504e-06 -1.9016858e-06 -3.359248e-06 -16.606713 0 Loop time of 0.853154 on 1 procs for 355 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6067062779 -16.606712891 -16.606712891 Force two-norm initial, final = 0.0134718 4.10521e-08 Force max component initial, final = 0.0127401 7.8551e-09 Final line search alpha, max atom move = 0.5 3.92755e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71308 | 0.71308 | 0.71308 | 0.0 | 83.58 Neigh | 0.0019631 | 0.0019631 | 0.0019631 | 0.0 | 0.23 Comm | 0.022801 | 0.022801 | 0.022801 | 0.0 | 2.67 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.05 Other | | 0.1148 | | | 13.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 744679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744679 -16.608527 -16.608527 -16.792634 5.1649659 -0.084935299 -55.457934 -16.608527 0 744700 -16.608565 -16.608565 -1.1322487 -2.9254483 -6.660412 6.1891142 -16.608565 0 744800 -16.608571 -16.608571 -0.75156079 -2.7760521 -1.1553736 1.6767434 -16.608571 0 744900 -16.608571 -16.608571 -0.03413817 -0.28200853 -0.2645046 0.44409862 -16.608571 0 745000 -16.608571 -16.608571 0.013784156 -0.006325314 -0.09051689 0.13819467 -16.608571 0 745100 -16.608571 -16.608571 0.0050682715 0.0051653818 0.008036438 0.0020029948 -16.608571 0 745158 -16.608571 -16.608571 0.00051530803 0.00033013769 -0.0012967347 0.0025125211 -16.608571 0 Loop time of 1.47466 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 = -16.6085267586 -16.6085712437 -16.6085712437 Force two-norm initial, final = 0.0346562 1.69647e-06 Force max component initial, final = 0.0328045 1.4862e-06 Final line search alpha, max atom move = 1 1.4862e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2323 | 1.2323 | 1.2323 | 0.0 | 83.57 Neigh | 0.0053391 | 0.0053391 | 0.0053391 | 0.0 | 0.36 Comm | 0.089463 | 0.089463 | 0.089463 | 0.0 | 6.07 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.03 Other | | 0.1469 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 745158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745158 -16.611492 -16.611492 -28.381631 6.4250809 -1.7421475 -89.827826 -16.611492 0 745200 -16.611604 -16.611604 -0.63516357 -1.1397424 -0.62159656 -0.1441518 -16.611604 0 745300 -16.611609 -16.611609 -0.1131517 -0.16035224 -0.10514945 -0.073953399 -16.611609 0 745400 -16.611609 -16.611609 -0.00010937592 0.0035270463 -0.0054077574 0.0015525834 -16.611609 0 745500 -16.611609 -16.611609 2.8769319e-06 1.7442482e-05 7.3557226e-05 -8.2368913e-05 -16.611609 0 745507 -16.611609 -16.611609 1.615686e-05 -8.7291156e-05 0.00012231852 1.3443211e-05 -16.611609 0 Loop time of 0.552165 on 1 procs for 349 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 = -16.6114917423 -16.6116094204 -16.6116094204 Force two-norm initial, final = 0.0560162 9.12822e-08 Force max component initial, final = 0.0531289 7.23334e-08 Final line search alpha, max atom move = 1 7.23334e-08 Iterations, force evaluations = 349 697 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45863 | 0.45863 | 0.45863 | 0.0 | 83.06 Neigh | 0.011384 | 0.011384 | 0.011384 | 0.0 | 2.06 Comm | 0.020965 | 0.020965 | 0.020965 | 0.0 | 3.80 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.07 Other | | 0.0607 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745507 -16.615646 -16.615646 -36.759446 10.253135 0.35375756 -120.88523 -16.615646 0 745600 -16.615869 -16.615869 1.2217233 1.7449408 0.51452881 1.4057002 -16.615869 0 745700 -16.615869 -16.615869 -0.0017637213 -0.034834454 0.065834574 -0.036291284 -16.615869 0 745800 -16.615869 -16.615869 -0.00089110085 -0.005038971 -0.00043335877 0.0027990272 -16.615869 0 745870 -16.615869 -16.615869 8.2338434e-07 7.7788531e-07 7.3914168e-07 9.5312604e-07 -16.615869 0 Loop time of 0.750576 on 1 procs for 363 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6156461377 -16.6158687323 -16.6158687323 Force two-norm initial, final = 0.0755588 1.8616e-08 Force max component initial, final = 0.0714844 4.66544e-09 Final line search alpha, max atom move = 0.5 2.33272e-09 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62724 | 0.62724 | 0.62724 | 0.0 | 83.57 Neigh | 0.016749 | 0.016749 | 0.016749 | 0.0 | 2.23 Comm | 0.021637 | 0.021637 | 0.021637 | 0.0 | 2.88 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.05 Other | | 0.08451 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62963 ave 62963 max 62963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62963 Ave neighs/atom = 542.784 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 : 745870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745870 -16.62105 -16.62105 -47.939347 11.486293 -0.65380697 -154.65053 -16.62105 0 745900 -16.621388 -16.621388 2.4627375 -23.892454 20.908708 10.371958 -16.621388 0 746000 -16.621416 -16.621416 0.13580431 0.26444361 0.44975458 -0.30678525 -16.621416 0 746100 -16.621417 -16.621417 0.16547742 0.22555053 0.23989906 0.030982669 -16.621417 0 746200 -16.621417 -16.621417 -0.0023625391 -0.013132363 -0.0047472104 0.010791956 -16.621417 0 746300 -16.621417 -16.621417 0.00292845 0.004570804 0.0051464182 -0.0009318721 -16.621417 0 746400 -16.621417 -16.621417 0.00071869338 0.00034957031 0.00040344199 0.0014030678 -16.621417 0 746416 -16.621417 -16.621417 -0.00034538629 -0.00080750487 -0.00094921391 0.00072055991 -16.621417 0 Loop time of 1.02672 on 1 procs for 546 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 = -16.6210497687 -16.6214166167 -16.6214166167 Force two-norm initial, final = 0.0965388 1.0496e-06 Force max component initial, final = 0.0914279 5.61003e-07 Final line search alpha, max atom move = 1 5.61003e-07 Iterations, force evaluations = 546 1091 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85364 | 0.85364 | 0.85364 | 0.0 | 83.14 Neigh | 0.021564 | 0.021564 | 0.021564 | 0.0 | 2.10 Comm | 0.047455 | 0.047455 | 0.047455 | 0.0 | 4.62 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.06 Other | | 0.1033 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62908 ave 62908 max 62908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62908 Ave neighs/atom = 542.31 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746416 -16.627773 -16.627773 -58.967252 11.46183 -0.78761615 -187.57597 -16.627773 0 746500 -16.628318 -16.628318 0.31290241 1.502597 4.0747114 -4.6386011 -16.628318 0 746600 -16.62832 -16.62832 -0.0017194785 0.022047407 0.0083788113 -0.035584654 -16.62832 0 746700 -16.62832 -16.62832 0.00035894396 -0.00010044695 -4.745791e-05 0.0012247367 -16.62832 0 746800 -16.62832 -16.62832 -0.00025892215 -0.00020366768 -0.00043502106 -0.00013807771 -16.62832 0 746900 -16.62832 -16.62832 -4.5540594e-05 3.5295727e-05 -3.7741278e-05 -0.00013417623 -16.62832 0 746986 -16.62832 -16.62832 -2.0966299e-06 -1.074393e-06 -1.2432694e-07 -5.0911698e-06 -16.62832 0 Loop time of 1.44379 on 1 procs for 570 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 = -16.6277729516 -16.6283197152 -16.6283197152 Force two-norm initial, final = 0.117006 3.21702e-09 Force max component initial, final = 0.110857 3.00886e-09 Final line search alpha, max atom move = 1 3.00886e-09 Iterations, force evaluations = 570 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2115 | 1.2115 | 1.2115 | 0.0 | 83.91 Neigh | 0.056831 | 0.056831 | 0.056831 | 0.0 | 3.94 Comm | 0.047727 | 0.047727 | 0.047727 | 0.0 | 3.31 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.04 Other | | 0.127 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62908 ave 62908 max 62908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62908 Ave neighs/atom = 542.31 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 : 746986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746986 -16.635887 -16.635887 -69.10868 11.646545 -0.025485002 -218.9471 -16.635887 0 747000 -16.636503 -16.636503 -15.051439 -31.51079 -11.599508 -2.0440198 -16.636503 0 747100 -16.636647 -16.636647 1.5940387 -0.27080923 3.1498805 1.903045 -16.636647 0 747200 -16.636648 -16.636648 -0.41060687 -0.93412644 0.7496776 -1.0473718 -16.636648 0 747300 -16.636648 -16.636648 -0.048181241 -0.0664456 0.078177381 -0.1562755 -16.636648 0 747400 -16.636648 -16.636648 -0.00056403167 0.0040800657 0.0030602183 -0.008832379 -16.636648 0 747500 -16.636648 -16.636648 0.00054719177 0.0012129712 0.0015091267 -0.0010805226 -16.636648 0 747600 -16.636648 -16.636648 9.6464409e-05 0.00021237798 0.00020904597 -0.00013203073 -16.636648 0 747692 -16.636648 -16.636648 -1.0719965e-08 -5.6306743e-07 5.7213467e-07 -4.1227135e-08 -16.636648 0 Loop time of 1.34319 on 1 procs for 706 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6358867227 -16.6366484174 -16.6366484174 Force two-norm initial, final = 0.136587 5.87332e-09 Force max component initial, final = 0.129346 9.52158e-10 Final line search alpha, max atom move = 0.5 4.76079e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1296 | 1.1296 | 1.1296 | 0.0 | 84.10 Neigh | 0.020152 | 0.020152 | 0.020152 | 0.0 | 1.50 Comm | 0.057943 | 0.057943 | 0.057943 | 0.0 | 4.31 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.06 Other | | 0.1346 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62893 ave 62893 max 62893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62893 Ave neighs/atom = 542.181 Neighbor list builds = 19 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747692 -16.64545 -16.64545 -79.792358 9.2223938 0.18369229 -248.78316 -16.64545 0 747700 -16.646129 -16.646129 0.97641205 4.9653382 18.457934 -20.494036 -16.646129 0 747800 -16.646456 -16.646456 0.49753899 -0.1929324 0.7259017 0.95964766 -16.646456 0 747900 -16.646456 -16.646456 -0.75345104 -0.56300113 -1.2974144 -0.39993757 -16.646456 0 748000 -16.646456 -16.646456 -0.18463541 0.023950974 -0.47308444 -0.10477278 -16.646456 0 748100 -16.646456 -16.646456 0.074374882 -0.053739666 0.14598233 0.13088198 -16.646456 0 748200 -16.646456 -16.646456 -0.0040118636 -0.0038721528 -0.002674939 -0.0054884989 -16.646456 0 748300 -16.646456 -16.646456 0.00013020891 0.00018663844 0.00040873186 -0.00020474355 -16.646456 0 748398 -16.646456 -16.646456 1.3186293e-08 -1.5132127e-06 4.8485299e-06 -3.2957583e-06 -16.646456 0 Loop time of 1.63889 on 1 procs for 706 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6454503947 -16.6464564769 -16.6464564769 Force two-norm initial, final = 0.155207 1.85529e-08 Force max component initial, final = 0.146904 3.99558e-09 Final line search alpha, max atom move = 0.5 1.99779e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3621 | 1.3621 | 1.3621 | 0.0 | 83.11 Neigh | 0.029243 | 0.029243 | 0.029243 | 0.0 | 1.78 Comm | 0.070513 | 0.070513 | 0.070513 | 0.0 | 4.30 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.05 Other | | 0.1761 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 748398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748398 -16.656474 -16.656474 -91.067695 3.4583516 0.74804476 -277.40948 -16.656474 0 748400 -16.656555 -16.656555 -58.50123 -91.209807 -91.131248 6.8373656 -16.656555 0 748500 -16.657743 -16.657743 -0.44338458 1.9700546 -1.8144058 -1.4858026 -16.657743 0 748600 -16.657745 -16.657745 -0.0070462368 0.045477594 0.083874117 -0.15049042 -16.657745 0 748700 -16.657745 -16.657745 0.00042691899 8.2402781e-05 -0.00093547563 0.0021338298 -16.657745 0 748800 -16.657745 -16.657745 0.00052168182 -0.0010776751 0.0019513861 0.0006913345 -16.657745 0 748900 -16.657745 -16.657745 0.00032614064 0.00013411484 0.000409265 0.00043504207 -16.657745 0 749000 -16.657745 -16.657745 1.0323553e-05 3.049465e-06 2.6019766e-05 1.9014288e-06 -16.657745 0 749100 -16.657745 -16.657745 4.7883124e-06 7.0057765e-06 1.7687076e-06 5.5904532e-06 -16.657745 0 749110 -16.657745 -16.657745 2.5180569e-05 2.5225228e-05 2.550043e-05 2.4816049e-05 -16.657745 0 Loop time of 1.66871 on 1 procs for 712 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6564741112 -16.6577446277 -16.6577446277 Force two-norm initial, final = 0.17301 2.57742e-08 Force max component initial, final = 0.163722 1.50421e-08 Final line search alpha, max atom move = 1 1.50421e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4107 | 1.4107 | 1.4107 | 0.0 | 84.54 Neigh | 0.023923 | 0.023923 | 0.023923 | 0.0 | 1.43 Comm | 0.057068 | 0.057068 | 0.057068 | 0.0 | 3.42 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.04 Other | | 0.176 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 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 : 749110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749110 -16.66886 -16.66886 -98.679007 -2.3304092 3.5607836 -297.26739 -16.66886 0 749200 -16.670347 -16.670347 10.110468 11.1951 -4.4056538 23.541957 -16.670347 0 749300 -16.670365 -16.670365 -0.06071114 0.068589457 -0.13224902 -0.11847385 -16.670365 0 749400 -16.670366 -16.670366 0.0025325339 -0.072110137 0.10050244 -0.020794704 -16.670366 0 749500 -16.670366 -16.670366 -0.0087814406 0.056263783 0.041057151 -0.12366526 -16.670366 0 749600 -16.670366 -16.670366 1.4777676e-05 -1.6659436e-05 8.7860411e-05 -2.6867948e-05 -16.670366 0 749672 -16.670366 -16.670366 -1.4525967e-05 -3.9224878e-05 -8.104838e-05 7.6695356e-05 -16.670366 0 Loop time of 1.73832 on 1 procs for 562 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 = -16.6688598203 -16.6703656598 -16.6703656598 Force two-norm initial, final = 0.185688 7.05988e-08 Force max component initial, final = 0.17534 4.77793e-08 Final line search alpha, max atom move = 1 4.77793e-08 Iterations, force evaluations = 562 1123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2927 | 1.2927 | 1.2927 | 0.0 | 74.37 Neigh | 0.19219 | 0.19219 | 0.19219 | 0.0 | 11.06 Comm | 0.068823 | 0.068823 | 0.068823 | 0.0 | 3.96 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.04 Other | | 0.1838 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 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 : 749672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749672 -16.682287 -16.682287 -104.84932 -12.580074 7.2518643 -309.21976 -16.682287 0 749700 -16.683842 -16.683842 11.429191 26.3643 5.0361435 2.8871306 -16.683842 0 749800 -16.683961 -16.683961 0.74902605 0.57368701 0.7312416 0.94214955 -16.683961 0 749900 -16.683961 -16.683961 0.48727786 0.56895081 0.50625342 0.38662935 -16.683961 0 750000 -16.683961 -16.683961 0.17426253 0.38420701 0.24777248 -0.10919191 -16.683961 0 750100 -16.683961 -16.683961 -0.0032565972 -0.002568432 0.013508271 -0.020709631 -16.683961 0 750200 -16.683961 -16.683961 -0.00086686873 0.014028272 -0.015250806 -0.0013780722 -16.683961 0 750289 -16.683961 -16.683961 0.00010652695 0.00018400919 -0.000135377 0.00027094866 -16.683961 0 Loop time of 1.41207 on 1 procs for 617 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 = -16.6822871668 -16.6839614248 -16.6839614248 Force two-norm initial, final = 0.193547 3.84022e-07 Force max component initial, final = 0.182279 1.5973e-07 Final line search alpha, max atom move = 1 1.5973e-07 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1543 | 1.1543 | 1.1543 | 0.0 | 81.74 Neigh | 0.045208 | 0.045208 | 0.045208 | 0.0 | 3.20 Comm | 0.05793 | 0.05793 | 0.05793 | 0.0 | 4.10 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.05 Other | | 0.1538 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 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 : 750289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750289 -16.696141 -16.696141 -105.2119 -24.609185 14.316501 -305.34302 -16.696141 0 750300 -16.69747 -16.69747 -35.185619 -43.792045 -80.740142 18.975328 -16.69747 0 750400 -16.697797 -16.697797 1.7902437 2.8991543 2.2962873 0.1752895 -16.697797 0 750500 -16.697798 -16.697798 1.8031951 3.5215219 1.9243624 -0.036298869 -16.697798 0 750600 -16.697799 -16.697799 0.21533968 -0.44666599 0.58816893 0.50451608 -16.697799 0 750700 -16.697799 -16.697799 -0.29211916 0.21811771 -0.21032427 -0.88415092 -16.697799 0 750800 -16.697799 -16.697799 -0.00023739344 -0.00093246051 0.0015528276 -0.0013325474 -16.697799 0 750900 -16.697799 -16.697799 5.0847536e-06 1.6336187e-05 -1.5291977e-06 4.4727127e-07 -16.697799 0 750981 -16.697799 -16.697799 2.9223382e-07 2.6193787e-07 1.1290583e-07 5.0185777e-07 -16.697799 0 Loop time of 1.51961 on 1 procs for 692 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6961410352 -16.6977992609 -16.6977992609 Force two-norm initial, final = 0.191945 8.24971e-10 Force max component initial, final = 0.179879 2.95677e-10 Final line search alpha, max atom move = 0.5 1.47838e-10 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2957 | 1.2957 | 1.2957 | 0.0 | 85.26 Neigh | 0.057092 | 0.057092 | 0.057092 | 0.0 | 3.76 Comm | 0.043726 | 0.043726 | 0.043726 | 0.0 | 2.88 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.05 Other | | 0.1222 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750981 -16.709274 -16.709274 -98.657195 -40.267799 23.764429 -279.46821 -16.709274 0 751000 -16.710497 -16.710497 -2.1520653 12.111717 -30.961628 12.393716 -16.710497 0 751100 -16.71068 -16.71068 -3.0470619 2.1611491 -9.8003378 -1.5019971 -16.71068 0 751200 -16.710681 -16.710681 0.017604237 0.078108272 -0.055303784 0.030008223 -16.710681 0 751300 -16.710681 -16.710681 0.0037557534 0.0030539061 0.0042773497 0.0039360043 -16.710681 0 751336 -16.710681 -16.710681 -1.1835765e-05 -3.9015203e-05 -9.5985845e-05 9.9493751e-05 -16.710681 0 Loop time of 0.603838 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7092737087 -16.7106807958 -16.7106807958 Force two-norm initial, final = 0.177358 7.61467e-07 Force max component initial, final = 0.164538 1.63658e-07 Final line search alpha, max atom move = 0.5 8.1829e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47836 | 0.47836 | 0.47836 | 0.0 | 79.22 Neigh | 0.03781 | 0.03781 | 0.03781 | 0.0 | 6.26 Comm | 0.023529 | 0.023529 | 0.023529 | 0.0 | 3.90 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.07 Other | | 0.06363 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751336 -16.720145 -16.720145 -80.267409 -55.863153 37.874975 -222.81405 -16.720145 0 751400 -16.72102 -16.72102 4.5713043 7.368449 2.8666065 3.4788575 -16.72102 0 751500 -16.721041 -16.721041 0.0687308 0.027484986 0.095654526 0.083052889 -16.721041 0 751600 -16.721041 -16.721041 -0.0072601926 -0.0091279994 -0.007217783 -0.0054347954 -16.721041 0 751700 -16.721041 -16.721041 2.054896e-05 5.1163754e-05 -9.9156494e-06 2.0398774e-05 -16.721041 0 751800 -16.721041 -16.721041 1.293296e-05 8.2042939e-06 2.447824e-05 6.1163474e-06 -16.721041 0 751900 -16.721041 -16.721041 9.1604646e-09 1.1951038e-08 4.4173849e-09 1.1112971e-08 -16.721041 0 751909 -16.721041 -16.721041 -3.5919735e-09 -4.1289598e-09 -5.8991829e-09 -7.4777787e-10 -16.721041 0 Loop time of 1.57375 on 1 procs for 573 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 = -16.7201450694 -16.7210408671 -16.7210408671 Force two-norm initial, final = 0.14547 9.44509e-12 Force max component initial, final = 0.131112 3.46941e-12 Final line search alpha, max atom move = 1 3.46941e-12 Iterations, force evaluations = 573 1145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3403 | 1.3403 | 1.3403 | 0.0 | 85.16 Neigh | 0.01436 | 0.01436 | 0.01436 | 0.0 | 0.91 Comm | 0.049663 | 0.049663 | 0.049663 | 0.0 | 3.16 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.04 Other | | 0.1686 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63218 ave 63218 max 63218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63218 Ave neighs/atom = 544.983 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751909 -16.72709 -16.72709 -54.542154 -73.164119 52.337724 -142.80007 -16.72709 0 752000 -16.727437 -16.727437 -1.4014092 -2.7205342 4.2817492 -5.7654428 -16.727437 0 752100 -16.727441 -16.727441 0.69779031 -0.10719175 0.95473148 1.2458312 -16.727441 0 752200 -16.727441 -16.727441 0.1345143 -0.12632338 0.076184225 0.45368206 -16.727441 0 752300 -16.727441 -16.727441 0.0021245202 -0.03092154 0.017720743 0.019574357 -16.727441 0 752400 -16.727441 -16.727441 2.7202879e-05 1.8017584e-05 3.024453e-05 3.3346523e-05 -16.727441 0 752500 -16.727441 -16.727441 2.3310736e-08 2.3530922e-07 -2.5364906e-08 -1.400121e-07 -16.727441 0 752600 -16.727441 -16.727441 -1.3091756e-10 5.4686624e-11 -7.8812535e-11 -3.6862678e-10 -16.727441 0 752638 -16.727441 -16.727441 4.7108413e-10 6.2755012e-10 5.8409425e-10 2.0160802e-10 -16.727441 0 Loop time of 1.88085 on 1 procs for 729 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 = -16.7270901532 -16.7274411497 -16.7274411497 Force two-norm initial, final = 0.103976 7.39934e-13 Force max component initial, final = 0.0839943 3.69082e-13 Final line search alpha, max atom move = 1 3.69082e-13 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.563 | 1.563 | 1.563 | 0.0 | 83.10 Neigh | 0.015272 | 0.015272 | 0.015272 | 0.0 | 0.81 Comm | 0.070154 | 0.070154 | 0.070154 | 0.0 | 3.73 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.04 Other | | 0.2315 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 752638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752638 -16.729237 -16.729237 -15.424987 -75.119362 68.66152 -39.817118 -16.729237 0 752700 -16.729274 -16.729274 -0.94772086 -0.72620515 -3.0112731 0.89431561 -16.729274 0 752800 -16.729274 -16.729274 0.053769955 -0.26129346 -0.067050789 0.48965411 -16.729274 0 752900 -16.729274 -16.729274 0.004848365 -0.090806736 0.058005111 0.04734672 -16.729274 0 753000 -16.729274 -16.729274 -0.016651837 -0.015900111 -0.013928782 -0.020126619 -16.729274 0 753076 -16.729274 -16.729274 -0.0027848769 0.0013512164 -0.0013676566 -0.0083381906 -16.729274 0 Loop time of 0.826067 on 1 procs for 438 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 = -16.7292373484 -16.7292744473 -16.7292744473 Force two-norm initial, final = 0.0648794 5.63331e-06 Force max component initial, final = 0.0441736 4.90332e-06 Final line search alpha, max atom move = 1 4.90332e-06 Iterations, force evaluations = 438 875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70971 | 0.70971 | 0.70971 | 0.0 | 85.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025191 | 0.025191 | 0.025191 | 0.0 | 3.05 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.06 Other | | 0.09061 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 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 : 753076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753076 -16.72708 -16.72708 18.089095 -73.48109 77.82604 49.922334 -16.72708 0 753100 -16.727128 -16.727128 0.72535634 0.50450633 1.5587529 0.11280976 -16.727128 0 753200 -16.727131 -16.727131 0.029822836 -0.054342619 0.024744038 0.11906709 -16.727131 0 753300 -16.727131 -16.727131 0.00031839031 0.00045332575 3.0705288e-05 0.0004711399 -16.727131 0 753400 -16.727131 -16.727131 9.809873e-08 -2.6895507e-07 2.1172077e-07 3.5153048e-07 -16.727131 0 753443 -16.727131 -16.727131 4.2203721e-09 3.8707019e-09 5.7039858e-09 3.0864285e-09 -16.727131 0 Loop time of 0.65034 on 1 procs for 367 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 = -16.7270795426 -16.7271310539 -16.7271310539 Force two-norm initial, final = 0.0703448 2.84035e-10 Force max component initial, final = 0.0457621 6.25906e-11 Final line search alpha, max atom move = 0.5 3.12953e-11 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56552 | 0.56552 | 0.56552 | 0.0 | 86.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021084 | 0.021084 | 0.021084 | 0.0 | 3.24 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.06 Other | | 0.06326 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63226 ave 63226 max 63226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63226 Ave neighs/atom = 545.052 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 : 753443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753443 -16.722196 -16.722196 43.073165 -64.938771 81.136423 113.02184 -16.722196 0 753500 -16.722395 -16.722395 2.4461587 -2.2911948 3.5411727 6.088498 -16.722395 0 753600 -16.722402 -16.722402 1.2701248 0.14926988 1.8215571 1.8395474 -16.722402 0 753700 -16.722403 -16.722403 -0.47632775 -0.68716628 -1.0011193 0.25930238 -16.722403 0 753800 -16.722403 -16.722403 -0.004302498 -0.022577203 -0.022323968 0.031993677 -16.722403 0 753900 -16.722403 -16.722403 0.0017706685 0.0020315871 0.0024483265 0.00083209192 -16.722403 0 753972 -16.722403 -16.722403 0.0002136854 0.00013744968 0.00039732358 0.00010628295 -16.722403 0 Loop time of 1.20627 on 1 procs for 529 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 = -16.7221958287 -16.7224027253 -16.7224027253 Force two-norm initial, final = 0.0936951 2.81338e-07 Force max component initial, final = 0.0664625 2.33646e-07 Final line search alpha, max atom move = 1 2.33646e-07 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0361 | 1.0361 | 1.0361 | 0.0 | 85.89 Neigh | 0.015294 | 0.015294 | 0.015294 | 0.0 | 1.27 Comm | 0.060459 | 0.060459 | 0.060459 | 0.0 | 5.01 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.05 Other | | 0.09375 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63210 ave 63210 max 63210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63210 Ave neighs/atom = 544.914 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753972 -16.716247 -16.716247 52.919251 -54.981624 72.738727 141.00065 -16.716247 0 754000 -16.716534 -16.716534 0.52923523 2.14103 1.2368829 -1.7902072 -16.716534 0 754100 -16.716557 -16.716557 -0.041131866 0.0034993439 0.15320425 -0.28009919 -16.716557 0 754200 -16.716557 -16.716557 -0.13656313 -0.17535758 -0.26838692 0.034055122 -16.716557 0 754300 -16.716557 -16.716557 -0.0053167602 0.011249169 0.013889257 -0.041088707 -16.716557 0 754400 -16.716557 -16.716557 -0.00030105068 -0.0010615754 -9.7539573e-05 0.00025596291 -16.716557 0 754417 -16.716557 -16.716557 -8.3097946e-08 2.8594471e-06 -4.3607589e-06 1.2520179e-06 -16.716557 0 Loop time of 0.889334 on 1 procs for 445 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7162472941 -16.71655747 -16.71655747 Force two-norm initial, final = 0.103582 2.06247e-08 Force max component initial, final = 0.0829313 4.07735e-09 Final line search alpha, max atom move = 0.5 2.03868e-09 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73986 | 0.73986 | 0.73986 | 0.0 | 83.19 Neigh | 0.021251 | 0.021251 | 0.021251 | 0.0 | 2.39 Comm | 0.056556 | 0.056556 | 0.056556 | 0.0 | 6.36 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.05 Other | | 0.0711 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63210 ave 63210 max 63210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63210 Ave neighs/atom = 544.914 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 : 754417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754417 -16.710389 -16.710389 53.565974 -45.35762 62.180308 143.87523 -16.710389 0 754500 -16.710698 -16.710698 -0.78864828 -0.38047761 -1.5231339 -0.46233331 -16.710698 0 754600 -16.710699 -16.710699 -0.66584078 -1.5010284 0.22335995 -0.71985386 -16.710699 0 754700 -16.710699 -16.710699 -0.083223268 -0.016108348 -0.12897431 -0.10458714 -16.710699 0 754800 -16.710699 -16.710699 5.4116075e-06 -0.0072540281 0.0082236326 -0.0009533697 -16.710699 0 754900 -16.710699 -16.710699 -0.00046171201 0.00057441884 -0.0012241701 -0.00073538473 -16.710699 0 755000 -16.710699 -16.710699 -0.00010150161 -0.00030397924 -0.00041996834 0.00041944274 -16.710699 0 755100 -16.710699 -16.710699 0.00043928467 0.00030906084 0.00066845497 0.0003403382 -16.710699 0 755123 -16.710699 -16.710699 -8.2337803e-08 3.4426832e-06 -2.938048e-06 -7.5164858e-07 -16.710699 0 Loop time of 1.3441 on 1 procs for 706 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7103890637 -16.7106990286 -16.7106990286 Force two-norm initial, final = 0.100994 2.43634e-08 Force max component initial, final = 0.0846418 6.52303e-09 Final line search alpha, max atom move = 0.5 3.26151e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1498 | 1.1498 | 1.1498 | 0.0 | 85.54 Neigh | 0.008332 | 0.008332 | 0.008332 | 0.0 | 0.62 Comm | 0.04026 | 0.04026 | 0.04026 | 0.0 | 3.00 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.012949 | 0.012949 | 0.012949 | 0.0 | 0.96 Other | | 0.1326 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63210 ave 63210 max 63210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63210 Ave neighs/atom = 544.914 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 : 755123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755123 -16.705302 -16.705302 47.666324 -34.263974 50.778173 126.48477 -16.705302 0 755200 -16.705542 -16.705542 0.05071038 -0.24747434 1.5098496 -1.1102441 -16.705542 0 755300 -16.705543 -16.705543 -0.046601151 -0.049065598 -0.054793657 -0.035944197 -16.705543 0 755400 -16.705543 -16.705543 -0.00096014224 0.00024133127 -0.00053641269 -0.0025853453 -16.705543 0 755478 -16.705543 -16.705543 5.99778e-07 9.0214982e-06 -1.3412316e-05 6.1901519e-06 -16.705543 0 Loop time of 0.860191 on 1 procs for 355 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7053020659 -16.7055426625 -16.7055426625 Force two-norm initial, final = 0.0871778 4.26837e-08 Force max component initial, final = 0.0744287 8.08345e-09 Final line search alpha, max atom move = 0.5 4.04172e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73603 | 0.73603 | 0.73603 | 0.0 | 85.57 Neigh | 0.015329 | 0.015329 | 0.015329 | 0.0 | 1.78 Comm | 0.021256 | 0.021256 | 0.021256 | 0.0 | 2.47 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.04 Other | | 0.08714 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 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 : 755478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755478 -16.701347 -16.701347 36.455616 -25.298454 36.414482 98.250821 -16.701347 0 755500 -16.70148 -16.70148 -5.7435952 -1.0408297 -11.546829 -4.6431266 -16.70148 0 755600 -16.701494 -16.701494 0.070608978 0.25536282 -0.26209501 0.21855912 -16.701494 0 755700 -16.701494 -16.701494 -0.035166591 -0.14177719 0.023659137 0.012618284 -16.701494 0 755800 -16.701494 -16.701494 -0.0086469128 0.032495171 0.019438637 -0.077874546 -16.701494 0 755900 -16.701494 -16.701494 0.0112557 -0.0079774841 0.010153826 0.031590757 -16.701494 0 756000 -16.701494 -16.701494 0.0017520698 0.0029184494 0.0025208812 -0.00018312109 -16.701494 0 756100 -16.701494 -16.701494 -0.0010583911 -0.00015528053 -0.00011129083 -0.0029086019 -16.701494 0 756200 -16.701494 -16.701494 6.2124966e-05 -0.00013551684 0.00011863561 0.00020325614 -16.701494 0 756300 -16.701494 -16.701494 1.4391608e-05 1.6952171e-05 1.3022031e-05 1.3200621e-05 -16.701494 0 756400 -16.701494 -16.701494 3.6844487e-08 1.4363629e-07 9.1110064e-08 -1.2421289e-07 -16.701494 0 756500 -16.701494 -16.701494 -1.0573611e-08 4.8928975e-09 -4.5038757e-09 -3.2109855e-08 -16.701494 0 756556 -16.701494 -16.701494 3.0378968e-09 3.0141691e-09 4.6745191e-09 1.4250021e-09 -16.701494 0 Loop time of 2.10359 on 1 procs for 1078 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 = -16.7013467466 -16.7014938992 -16.7014938992 Force two-norm initial, final = 0.066981 3.45293e-12 Force max component initial, final = 0.0578272 2.75165e-12 Final line search alpha, max atom move = 1 2.75165e-12 Iterations, force evaluations = 1078 2153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7685 | 1.7685 | 1.7685 | 0.0 | 84.07 Neigh | 0.035733 | 0.035733 | 0.035733 | 0.0 | 1.70 Comm | 0.066884 | 0.066884 | 0.066884 | 0.0 | 3.18 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.01 Modify | 0.0011518 | 0.0011518 | 0.0011518 | 0.0 | 0.05 Other | | 0.231 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 756556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756556 -16.698718 -16.698718 25.245845 -15.123937 24.44105 66.420422 -16.698718 0 756600 -16.698783 -16.698783 2.1798498 1.1750785 10.04723 -4.6827592 -16.698783 0 756700 -16.698785 -16.698785 -0.18988153 -0.17179299 -0.22169467 -0.17615692 -16.698785 0 756800 -16.698785 -16.698785 -0.0018424581 -0.0021068304 -0.0020285292 -0.0013920146 -16.698785 0 756900 -16.698785 -16.698785 -0.00033717031 -0.00046766574 -0.00017098309 -0.0003728621 -16.698785 0 756917 -16.698785 -16.698785 9.5429041e-07 4.0912867e-05 -1.2561374e-05 -2.5488622e-05 -16.698785 0 Loop time of 0.662532 on 1 procs for 361 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 = -16.6987177694 -16.698784729 -16.698784729 Force two-norm initial, final = 0.0449474 7.19297e-08 Force max component initial, final = 0.0390995 2.40877e-08 Final line search alpha, max atom move = 0.5 1.20439e-08 Iterations, force evaluations = 361 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55451 | 0.55451 | 0.55451 | 0.0 | 83.70 Neigh | 0.01126 | 0.01126 | 0.01126 | 0.0 | 1.70 Comm | 0.023842 | 0.023842 | 0.023842 | 0.0 | 3.60 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.06 Other | | 0.07238 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63090 ave 63090 max 63090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63090 Ave neighs/atom = 543.879 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 : 756917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756917 -16.697516 -16.697516 11.525492 -7.9637412 11.339416 31.2008 -16.697516 0 757000 -16.697531 -16.697531 0.0058072005 -0.0032108532 -0.045120337 0.065752791 -16.697531 0 757100 -16.697531 -16.697531 0.0015303756 0.006831979 0.0064676977 -0.0087085497 -16.697531 0 757200 -16.697531 -16.697531 7.485712e-05 0.00017829606 -0.00014228497 0.00018856027 -16.697531 0 757300 -16.697531 -16.697531 0.00013511696 8.7304311e-05 0.00018323618 0.00013481039 -16.697531 0 757400 -16.697531 -16.697531 -2.8330664e-05 -3.7196233e-05 -6.5011823e-06 -4.1294575e-05 -16.697531 0 757447 -16.697531 -16.697531 -8.9131192e-06 2.763499e-05 -2.4219511e-05 -3.0154837e-05 -16.697531 0 Loop time of 1.30626 on 1 procs for 530 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6975161996 -16.697530965 -16.697530965 Force two-norm initial, final = 0.0211753 3.03064e-08 Force max component initial, final = 0.0183691 1.77531e-08 Final line search alpha, max atom move = 1 1.77531e-08 Iterations, force evaluations = 530 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0715 | 1.0715 | 1.0715 | 0.0 | 82.03 Neigh | 0.022276 | 0.022276 | 0.022276 | 0.0 | 1.71 Comm | 0.065331 | 0.065331 | 0.065331 | 0.0 | 5.00 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.04 Other | | 0.1464 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 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 : 757447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757447 -16.697757 -16.697757 -2.2748428 0.31219809 -1.9031101 -5.2336163 -16.697757 0 757500 -16.697757 -16.697757 0.0090035189 0.013547628 -0.016128909 0.029591838 -16.697757 0 757600 -16.697757 -16.697757 -1.3782587e-05 0.0013941346 -0.0015877267 0.0001522444 -16.697757 0 757700 -16.697757 -16.697757 -6.0521267e-06 1.0978272e-05 1.6152031e-05 -4.5286683e-05 -16.697757 0 757800 -16.697757 -16.697757 -9.5441339e-09 2.4030357e-07 -6.8979269e-08 -1.9995671e-07 -16.697757 0 757834 -16.697757 -16.697757 -1.7606752e-09 -1.986872e-09 2.08743e-09 -5.3825836e-09 -16.697757 0 Loop time of 0.675252 on 1 procs for 387 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6977568802 -16.6977572653 -16.6977572653 Force two-norm initial, final = 0.00344398 1.01798e-11 Force max component initial, final = 0.0030814 3.1691e-12 Final line search alpha, max atom move = 0.5 1.58455e-12 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.584 | 0.584 | 0.584 | 0.0 | 86.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021572 | 0.021572 | 0.021572 | 0.0 | 3.19 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.06 Other | | 0.06918 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 757834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757834 -16.699438 -16.699438 -15.262622 8.5746438 -13.955406 -40.407104 -16.699438 0 757900 -16.699463 -16.699463 0.005683054 -0.8910043 -0.18599081 1.0940443 -16.699463 0 758000 -16.699463 -16.699463 0.0039720073 -0.0010492292 0.041744869 -0.028779618 -16.699463 0 758100 -16.699463 -16.699463 0.00023775986 0.00077143412 -0.00016232666 0.00010417214 -16.699463 0 758200 -16.699463 -16.699463 -2.7827364e-05 -3.2153816e-05 -2.7737303e-05 -2.3590973e-05 -16.699463 0 758300 -16.699463 -16.699463 5.2437215e-06 2.966753e-06 5.642355e-06 7.1220565e-06 -16.699463 0 758400 -16.699463 -16.699463 1.6980119e-08 1.213242e-07 1.5936646e-08 -8.6320486e-08 -16.699463 0 758499 -16.699463 -16.699463 -3.5757239e-09 -9.7138229e-09 -2.8109035e-09 1.7975548e-09 -16.699463 0 Loop time of 1.10075 on 1 procs for 665 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6994384084 -16.6994634933 -16.6994634933 Force two-norm initial, final = 0.0270415 6.23016e-12 Force max component initial, final = 0.0237902 5.71861e-12 Final line search alpha, max atom move = 1 5.71861e-12 Iterations, force evaluations = 665 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94018 | 0.94018 | 0.94018 | 0.0 | 85.41 Neigh | 0.0078249 | 0.0078249 | 0.0078249 | 0.0 | 0.71 Comm | 0.038547 | 0.038547 | 0.038547 | 0.0 | 3.50 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.06 Other | | 0.1133 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 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 : 758499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758499 -16.702513 -16.702513 -25.566064 19.896641 -25.350063 -71.244769 -16.702513 0 758500 -16.702518 -16.702518 14.148212 25.034999 10.426374 6.9832617 -16.702518 0 758600 -16.702595 -16.702595 -0.52047487 -0.46804968 -0.77881067 -0.31456427 -16.702595 0 758700 -16.702595 -16.702595 0.027707226 -0.00021641111 0.21006648 -0.12672839 -16.702595 0 758800 -16.702595 -16.702595 -0.0046718789 -0.012986587 -0.023446866 0.022417816 -16.702595 0 758900 -16.702595 -16.702595 -0.00022214795 -0.005151736 -0.0010080574 0.0054933496 -16.702595 0 759000 -16.702595 -16.702595 2.3051335e-05 5.619546e-05 -8.5845505e-05 9.8804049e-05 -16.702595 0 759100 -16.702595 -16.702595 5.5713531e-06 6.9937631e-06 2.1563895e-06 7.5639066e-06 -16.702595 0 759200 -16.702595 -16.702595 2.4175239e-07 1.3499683e-07 2.7428087e-07 3.1597948e-07 -16.702595 0 759205 -16.702595 -16.702595 -1.6047357e-09 -4.0770682e-09 5.0235696e-09 -5.7607086e-09 -16.702595 0 Loop time of 1.34313 on 1 procs for 706 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7025128295 -16.7025954298 -16.7025954298 Force two-norm initial, final = 0.0485505 5.29006e-11 Force max component initial, final = 0.0419432 1.13557e-11 Final line search alpha, max atom move = 0.5 5.67786e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1392 | 1.1392 | 1.1392 | 0.0 | 84.81 Neigh | 0.0078821 | 0.0078821 | 0.0078821 | 0.0 | 0.59 Comm | 0.040178 | 0.040178 | 0.040178 | 0.0 | 2.99 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.05 Other | | 0.155 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63114 ave 63114 max 63114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63114 Ave neighs/atom = 544.086 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759205 -16.706859 -16.706859 -37.584916 25.104759 -37.287201 -100.57231 -16.706859 0 759300 -16.707024 -16.707024 -0.23806522 1.067517 -1.3024043 -0.47930841 -16.707024 0 759400 -16.707025 -16.707025 0.28809414 0.82413918 0.087987219 -0.047843978 -16.707025 0 759500 -16.707025 -16.707025 0.0021622341 0.00068410689 0.0046264182 0.0011761771 -16.707025 0 759578 -16.707025 -16.707025 -1.7490198e-06 1.1172036e-05 7.7028371e-06 -2.4121933e-05 -16.707025 0 Loop time of 0.602418 on 1 procs for 373 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7068592605 -16.7070245495 -16.7070245495 Force two-norm initial, final = 0.0683577 1.65116e-07 Force max component initial, final = 0.0592013 3.67769e-08 Final line search alpha, max atom move = 0.5 1.83884e-08 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50922 | 0.50922 | 0.50922 | 0.0 | 84.53 Neigh | 0.011086 | 0.011086 | 0.011086 | 0.0 | 1.84 Comm | 0.021472 | 0.021472 | 0.021472 | 0.0 | 3.56 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.07 Other | | 0.06017 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63114 ave 63114 max 63114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63114 Ave neighs/atom = 544.086 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759578 -16.712227 -16.712227 -44.779912 34.652075 -48.15465 -120.83716 -16.712227 0 759600 -16.712447 -16.712447 3.1959033 2.9024358 3.0220857 3.6631884 -16.712447 0 759700 -16.712473 -16.712473 1.2034986 1.0030653 0.24380277 2.3636278 -16.712473 0 759800 -16.712474 -16.712474 -0.18784194 0.92306783 -0.45397116 -1.0326225 -16.712474 0 759900 -16.712474 -16.712474 -0.051582692 -0.7140067 0.24228691 0.31697171 -16.712474 0 760000 -16.712474 -16.712474 0.0044333507 -0.0067640046 0.020618589 -0.00055453193 -16.712474 0 760100 -16.712474 -16.712474 0.00023831825 0.00039827132 -1.403895e-05 0.00033072238 -16.712474 0 760200 -16.712474 -16.712474 4.6179625e-08 2.3231475e-07 -1.495191e-07 5.574322e-08 -16.712474 0 760231 -16.712474 -16.712474 -1.4400769e-08 -5.6566046e-08 -4.056162e-08 5.3925358e-08 -16.712474 0 Loop time of 1.21076 on 1 procs for 653 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 = -16.7122274439 -16.7124742853 -16.7124742853 Force two-norm initial, final = 0.0834975 5.32364e-11 Force max component initial, final = 0.0711169 3.32803e-11 Final line search alpha, max atom move = 1 3.32803e-11 Iterations, force evaluations = 653 1305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0043 | 1.0043 | 1.0043 | 0.0 | 82.95 Neigh | 0.015958 | 0.015958 | 0.015958 | 0.0 | 1.32 Comm | 0.042044 | 0.042044 | 0.042044 | 0.0 | 3.47 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.06 Other | | 0.1476 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760231 -16.718163 -16.718163 -49.492043 43.525162 -58.712191 -133.2891 -16.718163 0 760300 -16.718458 -16.718458 -0.48212379 -0.89927731 -3.4119952 2.8649011 -16.718458 0 760400 -16.718462 -16.718462 -0.049671823 -0.15803792 0.10053215 -0.091509702 -16.718462 0 760500 -16.718462 -16.718462 0.01287447 0.020938361 0.001690941 0.015994107 -16.718462 0 760590 -16.718462 -16.718462 1.0332876e-06 3.232848e-05 2.5305661e-05 -5.4534279e-05 -16.718462 0 Loop time of 0.641105 on 1 procs for 359 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7181625857 -16.718461867 -16.718461867 Force two-norm initial, final = 0.0939742 3.89706e-07 Force max component initial, final = 0.078428 8.87255e-08 Final line search alpha, max atom move = 0.5 4.43627e-08 Iterations, force evaluations = 359 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53312 | 0.53312 | 0.53312 | 0.0 | 83.16 Neigh | 0.012659 | 0.012659 | 0.012659 | 0.0 | 1.97 Comm | 0.03695 | 0.03695 | 0.03695 | 0.0 | 5.76 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.06 Other | | 0.05792 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 760590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760590 -16.723904 -16.723904 -46.209635 53.458006 -67.80113 -124.28578 -16.723904 0 760600 -16.72412 -16.72412 -52.444364 -60.227554 -80.800931 -16.304609 -16.72412 0 760700 -16.724175 -16.724175 0.081612451 0.14649531 0.77886302 -0.68052097 -16.724175 0 760800 -16.724176 -16.724176 0.039395795 0.1896033 0.026215305 -0.097631222 -16.724176 0 760900 -16.724176 -16.724176 0.005603411 0.0087276166 -0.07690016 0.084982776 -16.724176 0 761000 -16.724176 -16.724176 -0.00060149744 0.0012180259 0.00091670683 -0.0039392251 -16.724176 0 761074 -16.724176 -16.724176 -0.00063480906 -0.00097778352 -0.00094738296 2.0739306e-05 -16.724176 0 Loop time of 1.1579 on 1 procs for 484 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 = -16.7239037781 -16.7241757289 -16.7241757289 Force two-norm initial, final = 0.093173 1.04909e-06 Force max component initial, final = 0.0731126 5.7495e-07 Final line search alpha, max atom move = 1 5.7495e-07 Iterations, force evaluations = 484 967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93589 | 0.93589 | 0.93589 | 0.0 | 80.83 Neigh | 0.0082531 | 0.0082531 | 0.0082531 | 0.0 | 0.71 Comm | 0.076644 | 0.076644 | 0.076644 | 0.0 | 6.62 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.05 Other | | 0.1364 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 761074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761074 -16.728225 -16.728225 -34.068168 63.562574 -73.736504 -92.030574 -16.728225 0 761100 -16.728367 -16.728367 0.2095174 14.284183 -22.231814 8.5761827 -16.728367 0 761200 -16.72838 -16.72838 -0.11544068 0.51070675 -0.55537545 -0.30165335 -16.72838 0 761300 -16.72838 -16.72838 -0.055948 0.012028342 -0.35475918 0.17488684 -16.72838 0 761400 -16.72838 -16.72838 0.0022067718 0.035153033 -0.01727217 -0.011260547 -16.72838 0 761500 -16.72838 -16.72838 -0.0042141172 -0.0068117325 -0.0076140441 0.0017834251 -16.72838 0 761600 -16.72838 -16.72838 0.00071743455 0.00061943034 0.00049358654 0.0010392868 -16.72838 0 761700 -16.72838 -16.72838 -2.2183051e-05 0.00010064234 8.0393291e-05 -0.00024758478 -16.72838 0 761783 -16.72838 -16.72838 -4.1569329e-07 -5.3377543e-07 -2.6112827e-07 -4.5217616e-07 -16.72838 0 Loop time of 1.53278 on 1 procs for 709 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 = -16.7282253347 -16.7283801756 -16.7283801756 Force two-norm initial, final = 0.0814155 9.95906e-09 Force max component initial, final = 0.0541262 1.74361e-09 Final line search alpha, max atom move = 0.5 8.71804e-10 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3693 | 1.3693 | 1.3693 | 0.0 | 89.33 Neigh | 0.005893 | 0.005893 | 0.005893 | 0.0 | 0.38 Comm | 0.039884 | 0.039884 | 0.039884 | 0.0 | 2.60 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.01 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.05 Other | | 0.1168 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63202 ave 63202 max 63202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63202 Ave neighs/atom = 544.845 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 : 761783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761783 -16.729561 -16.729561 -9.6163965 72.910843 -74.4886 -27.271433 -16.729561 0 761800 -16.729583 -16.729583 0.66188384 -1.6454321 0.72221258 2.908871 -16.729583 0 761900 -16.729584 -16.729584 -0.038198143 0.59102438 -0.84901716 0.14339835 -16.729584 0 762000 -16.729584 -16.729584 -0.016779475 -0.14047821 0.15903885 -0.068899063 -16.729584 0 762100 -16.729584 -16.729584 -0.021178036 0.03050043 -0.12057787 0.026543334 -16.729584 0 762200 -16.729584 -16.729584 -0.0030392641 -0.0049295778 -0.0058468921 0.0016586777 -16.729584 0 762300 -16.729584 -16.729584 0.0010197099 -0.0022560409 0.0029496041 0.0023655666 -16.729584 0 762400 -16.729584 -16.729584 0.00039611565 0.00070930512 0.00025770761 0.00022133421 -16.729584 0 762500 -16.729584 -16.729584 9.0220055e-05 0.00010991684 6.820945e-05 9.2533878e-05 -16.729584 0 762600 -16.729584 -16.729584 4.6195512e-07 -1.6446443e-07 1.2700352e-06 2.8029463e-07 -16.729584 0 762690 -16.729584 -16.729584 6.2913435e-09 2.2257833e-08 3.7340537e-08 -4.0724339e-08 -16.729584 0 Loop time of 1.80888 on 1 procs for 907 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 = -16.729560787 -16.7295844808 -16.7295844808 Force two-norm initial, final = 0.0636509 4.91223e-11 Force max component initial, final = 0.0438024 2.3948e-11 Final line search alpha, max atom move = 1 2.3948e-11 Iterations, force evaluations = 907 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5079 | 1.5079 | 1.5079 | 0.0 | 83.36 Neigh | 0.0019341 | 0.0019341 | 0.0019341 | 0.0 | 0.11 Comm | 0.082419 | 0.082419 | 0.082419 | 0.0 | 4.56 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.05 Other | | 0.2154 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 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 : 762690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762690 -16.726453 -16.726453 26.467874 78.078724 -68.504761 69.829659 -16.726453 0 762700 -16.726525 -16.726525 -3.2285426 2.1569963 -8.6112602 -3.2313639 -16.726525 0 762800 -16.726541 -16.726541 0.51703765 1.763246 1.0363725 -1.2485056 -16.726541 0 762900 -16.726541 -16.726541 -0.2991848 -0.46383362 -0.50060729 0.066886507 -16.726541 0 763000 -16.726541 -16.726541 0.038656664 0.30081167 0.019608892 -0.20445057 -16.726541 0 763100 -16.726541 -16.726541 -0.026196785 -0.064108654 0.017194507 -0.031676209 -16.726541 0 763143 -16.726541 -16.726541 -0.00019519352 -0.00011334896 -0.00049319577 2.0964153e-05 -16.726541 0 Loop time of 0.864674 on 1 procs for 453 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 = -16.726452835 -16.7265408764 -16.7265408764 Force two-norm initial, final = 0.0752452 3.05184e-07 Force max component initial, final = 0.0459115 2.90112e-07 Final line search alpha, max atom move = 1 2.90112e-07 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73985 | 0.73985 | 0.73985 | 0.0 | 85.56 Neigh | 0.00193 | 0.00193 | 0.00193 | 0.0 | 0.22 Comm | 0.025752 | 0.025752 | 0.025752 | 0.0 | 2.98 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.05 Other | | 0.09655 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763143 -16.718425 -16.718425 67.501006 74.951399 -56.717376 184.26899 -16.718425 0 763200 -16.718932 -16.718932 6.0658409 9.389074 -6.3377575 15.146206 -16.718932 0 763300 -16.718946 -16.718946 -0.12849014 -0.40343774 -0.42392157 0.4418889 -16.718946 0 763400 -16.718946 -16.718946 0.062734014 0.17659011 -0.13815147 0.1497634 -16.718946 0 763498 -16.718946 -16.718946 2.8800126e-05 -2.0275469e-05 0.00020276637 -9.6090527e-05 -16.718946 0 Loop time of 0.543642 on 1 procs for 355 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 = -16.7184251582 -16.718945987 -16.718945987 Force two-norm initial, final = 0.128433 2.40367e-06 Force max component initial, final = 0.108365 4.13279e-07 Final line search alpha, max atom move = 0.5 2.0664e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44951 | 0.44951 | 0.44951 | 0.0 | 82.68 Neigh | 0.012292 | 0.012292 | 0.012292 | 0.0 | 2.26 Comm | 0.021853 | 0.021853 | 0.021853 | 0.0 | 4.02 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.06 Other | | 0.05955 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763498 -16.706501 -16.706501 104.82757 64.458062 -41.176173 291.20082 -16.706501 0 763500 -16.706598 -16.706598 15.897037 38.719205 77.219506 -68.247601 -16.706598 0 763600 -16.707692 -16.707692 -2.8035982 7.7750245 -9.5537157 -6.6321034 -16.707692 0 763700 -16.707697 -16.707697 0.39187955 0.21901923 0.60908436 0.34753507 -16.707697 0 763800 -16.707697 -16.707697 -1.1401935 -0.98587968 -0.72755191 -1.7071489 -16.707697 0 763900 -16.707697 -16.707697 0.052999435 0.046126791 0.048525678 0.064345835 -16.707697 0 764000 -16.707697 -16.707697 -0.00054665212 -0.000621954 -0.00026217517 -0.00075582718 -16.707697 0 764094 -16.707697 -16.707697 1.0374426e-05 -0.00010004522 -8.4774499e-05 0.00021594299 -16.707697 0 Loop time of 1.68067 on 1 procs for 596 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 = -16.7065009863 -16.7076970072 -16.7076970072 Force two-norm initial, final = 0.188333 1.55385e-07 Force max component initial, final = 0.171299 1.27014e-07 Final line search alpha, max atom move = 1 1.27014e-07 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4478 | 1.4478 | 1.4478 | 0.0 | 86.15 Neigh | 0.020929 | 0.020929 | 0.020929 | 0.0 | 1.25 Comm | 0.063336 | 0.063336 | 0.063336 | 0.0 | 3.77 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.04 Other | | 0.1478 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 Neighbor list builds = 19 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764094 -16.6926 -16.6926 127.95463 46.855549 -26.857761 363.8661 -16.6926 0 764100 -16.693826 -16.693826 -9.748346 11.410154 -15.242744 -25.412448 -16.693826 0 764200 -16.694357 -16.694357 -1.3005026 -1.1071514 -0.035008912 -2.7593476 -16.694357 0 764300 -16.694361 -16.694361 -0.33875089 0.42176055 -0.911687 -0.52632622 -16.694361 0 764400 -16.694361 -16.694361 -0.063920995 -0.11168212 -0.0052125513 -0.074868318 -16.694361 0 764500 -16.694361 -16.694361 0.0030475215 0.0081796855 0.0032853972 -0.0023225181 -16.694361 0 764600 -16.694361 -16.694361 7.2212324e-06 1.2408174e-05 1.4545443e-05 -5.2899195e-06 -16.694361 0 764694 -16.694361 -16.694361 5.4078519e-07 7.9304814e-07 5.2688627e-07 3.0242117e-07 -16.694361 0 Loop time of 1.91483 on 1 procs for 600 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 = -16.6926002711 -16.6943611602 -16.6943611602 Force two-norm initial, final = 0.230389 9.09289e-10 Force max component initial, final = 0.214141 4.67021e-10 Final line search alpha, max atom move = 1 4.67021e-10 Iterations, force evaluations = 600 1199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6118 | 1.6118 | 1.6118 | 0.0 | 84.17 Neigh | 0.036608 | 0.036608 | 0.036608 | 0.0 | 1.91 Comm | 0.066927 | 0.066927 | 0.066927 | 0.0 | 3.50 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.03 Other | | 0.1987 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63114 ave 63114 max 63114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63114 Ave neighs/atom = 544.086 Neighbor list builds = 19 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764694 -16.678441 -16.678441 135.49951 29.069238 -16.018242 393.44752 -16.678441 0 764700 -16.679831 -16.679831 -11.524741 2.6775922 -9.7719105 -27.479904 -16.679831 0 764800 -16.680436 -16.680436 -0.47154891 -1.5943274 1.3184328 -1.1387522 -16.680436 0 764900 -16.680441 -16.680441 -0.78728876 -1.0991644 -0.21844815 -1.0442537 -16.680441 0 765000 -16.680441 -16.680441 0.031244115 0.020512473 0.015580316 0.057639555 -16.680441 0 765049 -16.680441 -16.680441 1.2939691e-06 1.0567806e-05 1.7641125e-06 -8.4500114e-06 -16.680441 0 Loop time of 1.16259 on 1 procs for 355 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 = -16.6784410149 -16.6804407936 -16.6804407936 Force two-norm initial, final = 0.247335 4.21767e-07 Force max component initial, final = 0.231679 9.66003e-08 Final line search alpha, max atom move = 0.5 4.83001e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90742 | 0.90742 | 0.90742 | 0.0 | 78.05 Neigh | 0.10102 | 0.10102 | 0.10102 | 0.0 | 8.69 Comm | 0.038641 | 0.038641 | 0.038641 | 0.0 | 3.32 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.03 Other | | 0.115 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 Neighbor list builds = 27 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765049 -16.665071 -16.665071 131.07083 10.046054 -8.4219218 391.58836 -16.665071 0 765100 -16.666961 -16.666961 0.58095929 -9.0179397 8.5334784 2.2273392 -16.666961 0 765200 -16.667011 -16.667011 -0.34113104 0.46000026 -1.5584788 0.075085391 -16.667011 0 765300 -16.667011 -16.667011 0.39319449 0.79302185 0.086112226 0.30044939 -16.667011 0 765400 -16.667011 -16.667011 -0.12588562 -0.087084474 -0.17018516 -0.12038722 -16.667011 0 765500 -16.667012 -16.667012 -0.014907569 -0.022857559 -0.0053883754 -0.016476772 -16.667012 0 765553 -16.667012 -16.667012 0.0026337207 0.0029477359 0.00095013868 0.0040032874 -16.667012 0 Loop time of 1.0348 on 1 procs for 504 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 = -16.6650712946 -16.6670115773 -16.6670115773 Force two-norm initial, final = 0.245221 3.45788e-06 Force max component initial, final = 0.230727 2.35861e-06 Final line search alpha, max atom move = 1 2.35861e-06 Iterations, force evaluations = 504 1007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8536 | 0.8536 | 0.8536 | 0.0 | 82.49 Neigh | 0.038106 | 0.038106 | 0.038106 | 0.0 | 3.68 Comm | 0.032872 | 0.032872 | 0.032872 | 0.0 | 3.18 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.016213 | 0.016213 | 0.016213 | 0.0 | 1.57 Other | | 0.09387 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 25 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765553 -16.652991 -16.652991 121.6074 0.027771009 -3.6921708 368.48659 -16.652991 0 765600 -16.654645 -16.654645 -9.147431 -15.181175 -3.0298257 -9.2312922 -16.654645 0 765700 -16.65469 -16.65469 0.13414088 0.2350206 0.011523012 0.15587902 -16.65469 0 765800 -16.65469 -16.65469 0.024886162 -0.099320805 0.13028361 0.043695685 -16.65469 0 765900 -16.65469 -16.65469 0.0035970024 0.0026680265 0.0033003424 0.0048226383 -16.65469 0 765931 -16.65469 -16.65469 5.3721451e-06 -2.7413112e-06 1.8437421e-05 4.2032583e-07 -16.65469 0 Loop time of 0.818702 on 1 procs for 378 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6529913541 -16.6546901484 -16.6546901484 Force two-norm initial, final = 0.230393 1.93032e-07 Force max component initial, final = 0.217251 4.76423e-08 Final line search alpha, max atom move = 0.5 2.38212e-08 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65926 | 0.65926 | 0.65926 | 0.0 | 80.53 Neigh | 0.0304 | 0.0304 | 0.0304 | 0.0 | 3.71 Comm | 0.03911 | 0.03911 | 0.03911 | 0.0 | 4.78 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.05 Other | | 0.08936 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 Neighbor list builds = 25 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765931 -16.642369 -16.642369 108.99499 -6.7261258 -0.99819539 334.7093 -16.642369 0 766000 -16.643743 -16.643743 -5.0033153 11.663876 -12.251904 -14.421918 -16.643743 0 766100 -16.643764 -16.643764 -0.3723501 -0.84286002 0.48514725 -0.75933755 -16.643764 0 766200 -16.643764 -16.643764 -0.29013977 0.060133924 -0.57611245 -0.35444077 -16.643764 0 766300 -16.643764 -16.643764 -0.0014206011 -0.0049733471 -0.0088706146 0.0095821584 -16.643764 0 766400 -16.643764 -16.643764 -0.0051273831 -0.0019163786 -0.0093823118 -0.0040834588 -16.643764 0 766402 -16.643764 -16.643764 0.00017722738 -0.00030923169 0.00096913325 -0.00012821941 -16.643764 0 Loop time of 0.985489 on 1 procs for 471 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6423691204 -16.6437638699 -16.6437638699 Force two-norm initial, final = 0.209005 1.22547e-06 Force max component initial, final = 0.197456 5.72014e-07 Final line search alpha, max atom move = 1 5.72014e-07 Iterations, force evaluations = 471 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81412 | 0.81412 | 0.81412 | 0.0 | 82.61 Neigh | 0.012178 | 0.012178 | 0.012178 | 0.0 | 1.24 Comm | 0.0633 | 0.0633 | 0.0633 | 0.0 | 6.42 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.06 Other | | 0.09519 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 Neighbor list builds = 11 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 : 766402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766402 -16.645001 -16.645001 -11.081205 -2.5915744 3.9934329 -34.645474 -16.645001 0 766500 -16.645019 -16.645019 -0.16966159 -0.23317425 -0.13293463 -0.14287588 -16.645019 0 766582 -16.645019 -16.645019 0.0014033855 -0.0013225153 0.010554578 -0.0050219064 -16.645019 0 Loop time of 0.407143 on 1 procs for 180 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 = -16.6450013005 -16.6450187718 -16.6450187718 Force two-norm initial, final = 0.0217956 1.13505e-05 Force max component initial, final = 0.0204502 6.22959e-06 Final line search alpha, max atom move = 1 6.22959e-06 Iterations, force evaluations = 180 360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35485 | 0.35485 | 0.35485 | 0.0 | 87.16 Neigh | 0.0058787 | 0.0058787 | 0.0058787 | 0.0 | 1.44 Comm | 0.011748 | 0.011748 | 0.011748 | 0.0 | 2.89 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.01 Modify | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.05 Other | | 0.03444 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 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 : 766582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766582 -16.634512 -16.634512 94.152646 -11.550567 0.59623192 293.41227 -16.634512 0 766600 -16.635453 -16.635453 -2.3632843 18.856195 36.508932 -62.45498 -16.635453 0 766700 -16.635584 -16.635584 -0.61362079 -1.7248022 0.548195 -0.66425516 -16.635584 0 766800 -16.635585 -16.635585 -0.080871844 0.067237223 -0.26621258 -0.043640177 -16.635585 0 766900 -16.635585 -16.635585 -0.0028508853 -0.0029404302 -0.004638163 -0.0009740627 -16.635585 0 767000 -16.635585 -16.635585 3.695839e-05 2.7747356e-05 2.8962789e-05 5.4165025e-05 -16.635585 0 767100 -16.635585 -16.635585 1.0074279e-05 4.2286872e-06 3.536393e-06 2.2457756e-05 -16.635585 0 767169 -16.635585 -16.635585 -8.6917829e-08 -1.2232759e-07 -1.2962346e-07 -8.8024406e-09 -16.635585 0 Loop time of 1.16983 on 1 procs for 587 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 = -16.6345122935 -16.6355848015 -16.6355848015 Force two-norm initial, final = 0.183114 1.23899e-10 Force max component initial, final = 0.173181 7.65424e-11 Final line search alpha, max atom move = 1 7.65424e-11 Iterations, force evaluations = 587 1173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95561 | 0.95561 | 0.95561 | 0.0 | 81.69 Neigh | 0.025367 | 0.025367 | 0.025367 | 0.0 | 2.17 Comm | 0.037893 | 0.037893 | 0.037893 | 0.0 | 3.24 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.02 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.06 Other | | 0.1501 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 19 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767169 -16.626821 -16.626821 79.158177 -14.179635 1.6053493 250.04882 -16.626821 0 767200 -16.627562 -16.627562 4.2116641 5.627663 4.3040719 2.7032574 -16.627562 0 767300 -16.627608 -16.627608 0.51891929 0.41327687 0.042092616 1.1013884 -16.627608 0 767400 -16.627609 -16.627609 0.00012306385 -0.0012178225 3.4731863e-06 0.0015835409 -16.627609 0 767500 -16.627609 -16.627609 -7.3844256e-06 -0.00014285249 5.8642215e-05 6.2057001e-05 -16.627609 0 767524 -16.627609 -16.627609 -3.6757943e-07 -5.0021804e-07 -3.4246781e-07 -2.6005243e-07 -16.627609 0 Loop time of 0.985315 on 1 procs for 355 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6268207654 -16.6276086438 -16.6276086438 Force two-norm initial, final = 0.156091 9.87963e-09 Force max component initial, final = 0.147661 1.7153e-09 Final line search alpha, max atom move = 0.5 8.57652e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8128 | 0.8128 | 0.8128 | 0.0 | 82.49 Neigh | 0.021842 | 0.021842 | 0.021842 | 0.0 | 2.22 Comm | 0.079683 | 0.079683 | 0.079683 | 0.0 | 8.09 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.01 Modify | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.04 Other | | 0.0705 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767524 -16.620492 -16.620492 64.110137 -15.22916 0.76881051 206.79076 -16.620492 0 767600 -16.621033 -16.621033 4.769061 8.6802351 1.7066803 3.9202676 -16.621033 0 767700 -16.621039 -16.621039 -0.13833508 -0.35533204 0.65593269 -0.7156059 -16.621039 0 767800 -16.621039 -16.621039 0.0037135697 0.0043428644 0.0054407946 0.00135705 -16.621039 0 767826 -16.621039 -16.621039 0.00019162326 0.00062143737 -0.00026914809 0.00022258049 -16.621039 0 Loop time of 0.712976 on 1 procs for 302 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 = -16.620492187 -16.6210386349 -16.6210386349 Force two-norm initial, final = 0.129156 1.41241e-06 Force max component initial, final = 0.12217 3.67293e-07 Final line search alpha, max atom move = 1 3.67293e-07 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58467 | 0.58467 | 0.58467 | 0.0 | 82.00 Neigh | 0.033552 | 0.033552 | 0.033552 | 0.0 | 4.71 Comm | 0.021245 | 0.021245 | 0.021245 | 0.0 | 2.98 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.12 Other | | 0.07257 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 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 : 767826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767826 -16.615457 -16.615457 50.851735 -13.470467 0.92746363 165.09821 -16.615457 0 767900 -16.615808 -16.615808 -0.65309959 3.6609298 -1.6895787 -3.9306499 -16.615808 0 768000 -16.615809 -16.615809 0.052651617 0.15617225 -0.037422808 0.039205403 -16.615809 0 768100 -16.615809 -16.615809 0.023059079 0.073305935 -0.026223409 0.022094712 -16.615809 0 768200 -16.615809 -16.615809 -0.00015575539 0.0029029005 -0.0015764165 -0.0017937502 -16.615809 0 768300 -16.615809 -16.615809 0.001531331 0.0019438795 0.00057367389 0.0020764397 -16.615809 0 768400 -16.615809 -16.615809 -1.1865851e-05 0.00012605176 -0.00023500165 7.3352335e-05 -16.615809 0 768500 -16.615809 -16.615809 -2.4624226e-05 -1.4574101e-05 -3.2024862e-05 -2.7273715e-05 -16.615809 0 768519 -16.615809 -16.615809 1.8319347e-07 3.1914482e-06 -5.9371759e-06 3.2953081e-06 -16.615809 0 Loop time of 1.29338 on 1 procs for 693 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 = -16.6154566594 -16.6158092847 -16.6158092847 Force two-norm initial, final = 0.103123 4.49559e-09 Force max component initial, final = 0.0975753 3.50991e-09 Final line search alpha, max atom move = 1 3.50991e-09 Iterations, force evaluations = 693 1385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0663 | 1.0663 | 1.0663 | 0.0 | 82.45 Neigh | 0.015432 | 0.015432 | 0.015432 | 0.0 | 1.19 Comm | 0.047581 | 0.047581 | 0.047581 | 0.0 | 3.68 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.07 Other | | 0.1629 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768519 -16.611649 -16.611649 38.069621 -11.272701 1.1802946 124.30127 -16.611649 0 768600 -16.611851 -16.611851 1.4451094 -0.26734194 4.7885757 -0.18590541 -16.611851 0 768700 -16.611853 -16.611853 0.32618116 -0.020672163 0.059917548 0.93929811 -16.611853 0 768800 -16.611853 -16.611853 0.074904821 0.27926875 -0.058383514 0.0038292222 -16.611853 0 768900 -16.611853 -16.611853 0.0025381679 -0.0066430075 -0.02775895 0.042016462 -16.611853 0 768962 -16.611853 -16.611853 0.00029254351 -0.00013958778 0.00033834085 0.00067887745 -16.611853 0 Loop time of 1.42011 on 1 procs for 443 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6116488175 -16.6118529276 -16.6118529276 Force two-norm initial, final = 0.0776984 5.62548e-07 Force max component initial, final = 0.0734861 4.01349e-07 Final line search alpha, max atom move = 1 4.01349e-07 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1637 | 1.1637 | 1.1637 | 0.0 | 81.94 Neigh | 0.0091128 | 0.0091128 | 0.0091128 | 0.0 | 0.64 Comm | 0.077963 | 0.077963 | 0.077963 | 0.0 | 5.49 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.03 Other | | 0.1687 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 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 : 768962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768962 -16.609014 -16.609014 26.1762 -8.0475899 0.4318259 86.144365 -16.609014 0 769000 -16.60911 -16.60911 0.35899971 -0.032729815 -0.26085208 1.370581 -16.60911 0 769100 -16.609113 -16.609113 0.093481739 0.0026221136 0.01415298 0.26367013 -16.609113 0 769200 -16.609113 -16.609113 -0.0365811 -0.047780179 -0.045720239 -0.016242882 -16.609113 0 769300 -16.609113 -16.609113 0.00080992351 0.0071916208 0.0070431768 -0.011805027 -16.609113 0 769320 -16.609113 -16.609113 4.8614942e-05 -0.00052206883 -0.00053366488 0.0012015785 -16.609113 0 Loop time of 0.677964 on 1 procs for 358 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6090138112 -16.6091126759 -16.6091126759 Force two-norm initial, final = 0.0538178 1.48538e-06 Force max component initial, final = 0.0509399 7.10534e-07 Final line search alpha, max atom move = 0.5 3.55267e-07 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5685 | 0.5685 | 0.5685 | 0.0 | 83.85 Neigh | 0.0073829 | 0.0073829 | 0.0073829 | 0.0 | 1.09 Comm | 0.02164 | 0.02164 | 0.02164 | 0.0 | 3.19 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.06 Other | | 0.07991 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 769320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769320 -16.607516 -16.607516 15.290955 -4.6665305 1.4690772 49.070319 -16.607516 0 769400 -16.607548 -16.607548 0.033472271 -0.0060041504 0.11640392 -0.0099829576 -16.607548 0 769500 -16.607548 -16.607548 -0.0017373667 -0.0012622124 -0.00020311924 -0.0037467683 -16.607548 0 769600 -16.607548 -16.607548 1.0199615e-05 -7.3049992e-05 5.6088137e-05 4.7560699e-05 -16.607548 0 769628 -16.607548 -16.607548 -1.3050496e-05 9.0589683e-06 -2.646905e-05 -2.1741408e-05 -16.607548 0 Loop time of 0.763596 on 1 procs for 308 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 = -16.6075158727 -16.6075483731 -16.6075483731 Force two-norm initial, final = 0.0306577 3.3698e-08 Force max component initial, final = 0.0290216 1.56559e-08 Final line search alpha, max atom move = 1 1.56559e-08 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63254 | 0.63254 | 0.63254 | 0.0 | 82.84 Neigh | 0.0054722 | 0.0054722 | 0.0054722 | 0.0 | 0.72 Comm | 0.042562 | 0.042562 | 0.042562 | 0.0 | 5.57 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.04 Other | | 0.0826 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 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 : 769628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769628 -16.607138 -16.607138 4.8337803 1.0068353 0.047212931 13.447293 -16.607138 0 769700 -16.60714 -16.60714 0.035511527 -0.022965553 0.21194322 -0.082443088 -16.60714 0 769800 -16.60714 -16.60714 0.00014554236 -0.00058936028 0.0011397366 -0.00011374922 -16.60714 0 769900 -16.60714 -16.60714 2.6007144e-06 -2.5247186e-07 8.4834189e-06 -4.2880387e-07 -16.60714 0 770000 -16.60714 -16.60714 -4.3626867e-06 -7.8472891e-07 -7.9426377e-07 -1.1509067e-05 -16.60714 0 770100 -16.60714 -16.60714 -2.5107125e-06 -5.2662942e-07 -5.4449267e-07 -6.4610153e-06 -16.60714 0 770200 -16.60714 -16.60714 -1.1044402e-06 -2.2859741e-07 -2.2817152e-07 -2.8565516e-06 -16.60714 0 770300 -16.60714 -16.60714 -7.8531165e-07 -7.493682e-08 -7.9940985e-08 -2.2010572e-06 -16.60714 0 770400 -16.60714 -16.60714 -2.2895454e-08 6.963563e-08 -6.3603112e-08 -7.471888e-08 -16.60714 0 770453 -16.60714 -16.60714 -1.9311679e-08 -2.6236565e-08 -1.895655e-08 -1.2741923e-08 -16.60714 0 Loop time of 1.85153 on 1 procs for 825 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 = -16.6071379015 -16.6071402854 -16.6071402854 Force two-norm initial, final = 0.0083579 2.51608e-11 Force max component initial, final = 0.0079539 1.5519e-11 Final line search alpha, max atom move = 1 1.5519e-11 Iterations, force evaluations = 825 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5636 | 1.5636 | 1.5636 | 0.0 | 84.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069295 | 0.069295 | 0.069295 | 0.0 | 3.74 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.05 Other | | 0.2175 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 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 : 770453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770453 -16.607869 -16.607869 -6.1886548 2.4234269 0.31956988 -21.308961 -16.607869 0 770500 -16.607875 -16.607875 -0.93511167 -0.95344594 -2.9288571 1.0769681 -16.607875 0 770600 -16.607875 -16.607875 0.12682018 0.1688779 0.14612532 0.065457317 -16.607875 0 770700 -16.607875 -16.607875 0.037588079 0.055114288 0.014179743 0.043470207 -16.607875 0 770800 -16.607875 -16.607875 0.016658293 0.0056940084 0.01367929 0.030601579 -16.607875 0 770900 -16.607875 -16.607875 -0.0010596503 -0.0012408262 -0.0012382657 -0.00069985896 -16.607875 0 771000 -16.607875 -16.607875 2.0685976e-05 2.3075442e-05 2.3622827e-05 1.535966e-05 -16.607875 0 771074 -16.607875 -16.607875 -3.4939915e-05 -2.349671e-05 -2.0981777e-05 -6.0341257e-05 -16.607875 0 Loop time of 1.30564 on 1 procs for 621 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 = -16.6078686248 -16.6078753623 -16.6078753623 Force two-norm initial, final = 0.013384 4.04982e-08 Force max component initial, final = 0.0126043 3.56921e-08 Final line search alpha, max atom move = 1 3.56921e-08 Iterations, force evaluations = 621 1241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1148 | 1.1148 | 1.1148 | 0.0 | 85.38 Neigh | 0.0060258 | 0.0060258 | 0.0060258 | 0.0 | 0.46 Comm | 0.03967 | 0.03967 | 0.03967 | 0.0 | 3.04 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.05 Other | | 0.1443 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62978 ave 62978 max 62978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62978 Ave neighs/atom = 542.914 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 : 771074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771074 -16.609716 -16.609716 -17.438465 4.9836766 -0.66595001 -56.633122 -16.609716 0 771100 -16.609756 -16.609756 1.4719659 5.3220185 1.606956 -2.5130768 -16.609756 0 771200 -16.609761 -16.609761 -0.98198119 -2.4717126 -0.71576075 0.24152976 -16.609761 0 771300 -16.609761 -16.609761 -0.21474096 0.1025275 -0.38128251 -0.36546787 -16.609761 0 771400 -16.609761 -16.609761 0.10315931 0.29621094 0.0030154852 0.010251516 -16.609761 0 771500 -16.609761 -16.609761 -0.0064437635 -0.0035782023 -0.0078748439 -0.0078782442 -16.609761 0 771577 -16.609761 -16.609761 -6.6685294e-07 -4.9384394e-07 -8.1878849e-07 -6.8792639e-07 -16.609761 0 Loop time of 1.07664 on 1 procs for 503 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6097156259 -16.6097613581 -16.6097613581 Force two-norm initial, final = 0.0353465 1.01272e-08 Force max component initial, final = 0.0334973 2.05493e-09 Final line search alpha, max atom move = 0.5 1.02746e-09 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93765 | 0.93765 | 0.93765 | 0.0 | 87.09 Neigh | 0.005008 | 0.005008 | 0.005008 | 0.0 | 0.47 Comm | 0.027635 | 0.027635 | 0.027635 | 0.0 | 2.57 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.04 Other | | 0.1058 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771577 -16.612708 -16.612708 -28.579743 6.5898722 -1.6869541 -90.642148 -16.612708 0 771600 -16.612812 -16.612812 13.180341 7.9010842 28.577543 3.062396 -16.612812 0 771700 -16.612827 -16.612827 -0.054390477 -0.33318206 -0.32119848 0.49120911 -16.612827 0 771800 -16.612827 -16.612827 -0.030471035 -0.013880678 -0.044828429 -0.032703997 -16.612827 0 771900 -16.612827 -16.612827 -0.00051338326 -0.0013426735 -0.0004543022 0.00025682591 -16.612827 0 771933 -16.612827 -16.612827 1.096001e-07 1.2780256e-07 4.1078358e-08 1.5991937e-07 -16.612827 0 Loop time of 0.636261 on 1 procs for 356 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 = -16.6127075585 -16.6128267078 -16.6128267078 Force two-norm initial, final = 0.0565119 1.13947e-08 Force max component initial, final = 0.0536068 2.40018e-09 Final line search alpha, max atom move = 0.5 1.20009e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54266 | 0.54266 | 0.54266 | 0.0 | 85.29 Neigh | 0.010414 | 0.010414 | 0.010414 | 0.0 | 1.64 Comm | 0.022152 | 0.022152 | 0.022152 | 0.0 | 3.48 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.06 Other | | 0.06056 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771933 -16.616895 -16.616895 -37.209138 11.000509 -0.52055153 -122.10737 -16.616895 0 772000 -16.617113 -16.617113 -2.2361408 1.4124183 -2.8095737 -5.3112671 -16.617113 0 772100 -16.61712 -16.61712 -0.0017399704 -0.88576173 0.58691176 0.29363006 -16.61712 0 772200 -16.61712 -16.61712 0.13153411 0.036164171 0.29341238 0.065025775 -16.61712 0 772300 -16.61712 -16.61712 0.002838384 0.0066603476 0.0038780974 -0.0020232932 -16.61712 0 772400 -16.61712 -16.61712 0.018940588 0.0062888649 0.020405874 0.030127026 -16.61712 0 772468 -16.61712 -16.61712 0.0042520329 0.0081466068 0.0041479864 0.00046150561 -16.61712 0 Loop time of 0.927625 on 1 procs for 535 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 = -16.616895346 -16.6171196394 -16.6171196394 Force two-norm initial, final = 0.0763207 5.45976e-06 Force max component initial, final = 0.072202 4.81576e-06 Final line search alpha, max atom move = 1 4.81576e-06 Iterations, force evaluations = 535 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78801 | 0.78801 | 0.78801 | 0.0 | 84.95 Neigh | 0.019938 | 0.019938 | 0.019938 | 0.0 | 2.15 Comm | 0.031114 | 0.031114 | 0.031114 | 0.0 | 3.35 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.07 Other | | 0.08784 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772468 -16.622336 -16.622336 -49.069307 10.815709 -1.8394765 -156.18415 -16.622336 0 772500 -16.622683 -16.622683 -0.95603974 -1.6261582 -3.1693309 1.9273699 -16.622683 0 772600 -16.622705 -16.622705 -0.24509548 0.12589633 0.16129839 -1.0224812 -16.622705 0 772700 -16.622706 -16.622706 -0.20723387 0.25205888 -0.7187779 -0.15498258 -16.622706 0 772800 -16.622706 -16.622706 -0.026526805 -0.093815119 -0.011670506 0.025905209 -16.622706 0 772900 -16.622706 -16.622706 -0.0035987423 -0.0015764502 -0.0015220958 -0.007697681 -16.622706 0 772906 -16.622706 -16.622706 3.2773437e-05 0.00024262622 -0.00034857812 0.00020427222 -16.622706 0 Loop time of 0.908336 on 1 procs for 438 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6223356837 -16.6227057236 -16.6227057236 Force two-norm initial, final = 0.0974239 5.93987e-07 Force max component initial, final = 0.0923283 2.06002e-07 Final line search alpha, max atom move = 0.5 1.03001e-07 Iterations, force evaluations = 438 875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76564 | 0.76564 | 0.76564 | 0.0 | 84.29 Neigh | 0.024589 | 0.024589 | 0.024589 | 0.0 | 2.71 Comm | 0.042777 | 0.042777 | 0.042777 | 0.0 | 4.71 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.05 Other | | 0.0747 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62908 ave 62908 max 62908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62908 Ave neighs/atom = 542.31 Neighbor list builds = 21 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 : 772906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772906 -16.629097 -16.629097 -59.84646 11.569639 -2.5398608 -188.56916 -16.629097 0 773000 -16.629647 -16.629647 0.38459373 0.28222473 0.3248847 0.54667175 -16.629647 0 773100 -16.629648 -16.629648 -0.26792172 -0.23785824 -0.31521999 -0.25068693 -16.629648 0 773200 -16.629648 -16.629648 -0.048722165 0.0089871678 -0.031834752 -0.12331891 -16.629648 0 773300 -16.629648 -16.629648 -0.0012370977 -0.0014021091 -0.0052414689 0.0029322849 -16.629648 0 773400 -16.629648 -16.629648 -0.00040216586 0.0034892409 -0.0021151717 -0.0025805668 -16.629648 0 773500 -16.629648 -16.629648 -1.7783978e-05 -4.6937182e-05 0.00010102611 -0.00010744086 -16.629648 0 773600 -16.629648 -16.629648 -6.0967947e-07 -1.787128e-06 8.1591831e-07 -8.5782873e-07 -16.629648 0 773606 -16.629648 -16.629648 -6.6156518e-06 4.1223839e-07 -1.6243096e-05 -4.0160973e-06 -16.629648 0 Loop time of 1.16531 on 1 procs for 700 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 = -16.6290969668 -16.6296476186 -16.6296476186 Force two-norm initial, final = 0.117613 1.01148e-08 Force max component initial, final = 0.111436 9.59558e-09 Final line search alpha, max atom move = 1 9.59558e-09 Iterations, force evaluations = 700 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96272 | 0.96272 | 0.96272 | 0.0 | 82.61 Neigh | 0.020405 | 0.020405 | 0.020405 | 0.0 | 1.75 Comm | 0.042298 | 0.042298 | 0.042298 | 0.0 | 3.63 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.07 Other | | 0.1389 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62908 ave 62908 max 62908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62908 Ave neighs/atom = 542.31 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 : 773606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773606 -16.637246 -16.637246 -69.926684 11.03098 -1.402759 -219.40827 -16.637246 0 773700 -16.638005 -16.638005 2.7095717 3.5141834 1.9416421 2.6728896 -16.638005 0 773800 -16.63801 -16.63801 0.094772546 0.17248772 -0.2996433 0.41147322 -16.63801 0 773900 -16.63801 -16.63801 -0.0018259086 0.00060604506 -0.0028213415 -0.0032624293 -16.63801 0 774000 -16.63801 -16.63801 0.00067457904 0.0015258622 0.0013601915 -0.00086231657 -16.63801 0 774100 -16.63801 -16.63801 -9.8747903e-05 -9.0985074e-05 -0.00012341442 -8.1844218e-05 -16.63801 0 774200 -16.63801 -16.63801 5.616377e-06 1.1566836e-05 -1.3237394e-06 6.606034e-06 -16.63801 0 774300 -16.63801 -16.63801 -4.4749818e-08 5.4062828e-07 -4.6807816e-07 -2.0679958e-07 -16.63801 0 774395 -16.63801 -16.63801 5.374314e-08 3.5615799e-08 9.2549389e-08 3.3064233e-08 -16.63801 0 Loop time of 2.1076 on 1 procs for 789 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6372464915 -16.638010428 -16.638010428 Force two-norm initial, final = 0.136859 6.56553e-11 Force max component initial, final = 0.129609 5.46485e-11 Final line search alpha, max atom move = 1 5.46485e-11 Iterations, force evaluations = 789 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7247 | 1.7247 | 1.7247 | 0.0 | 81.83 Neigh | 0.051641 | 0.051641 | 0.051641 | 0.0 | 2.45 Comm | 0.092045 | 0.092045 | 0.092045 | 0.0 | 4.37 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 0.04 Other | | 0.2381 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62908 ave 62908 max 62908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62908 Ave neighs/atom = 542.31 Neighbor list builds = 25 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774395 -16.646829 -16.646829 -79.537494 9.7349981 -0.00063460715 -248.34684 -16.646829 0 774400 -16.647462 -16.647462 -69.136387 -22.46034 -20.949889 -163.99893 -16.647462 0 774500 -16.64783 -16.64783 1.3143034 -5.1165372 2.3486514 6.710796 -16.64783 0 774600 -16.647833 -16.647833 0.45358527 0.59617558 0.44355198 0.32102826 -16.647833 0 774700 -16.647833 -16.647833 0.39659835 0.44727985 0.39979491 0.34272031 -16.647833 0 774800 -16.647833 -16.647833 -0.01804101 -0.040086577 -0.0374816 0.023445147 -16.647833 0 774900 -16.647833 -16.647833 0.015665897 0.0040700935 0.019350722 0.023576877 -16.647833 0 775000 -16.647833 -16.647833 -2.7521099e-05 0.00024587194 -0.002162834 0.0018343988 -16.647833 0 775100 -16.647833 -16.647833 -5.0818701e-07 -3.1897021e-05 2.6290312e-05 4.0821479e-06 -16.647833 0 775200 -16.647833 -16.647833 -8.1816248e-06 -2.9291254e-05 -2.6184278e-05 3.0930658e-05 -16.647833 0 775300 -16.647833 -16.647833 -1.9940191e-06 -3.0021613e-06 -1.4121649e-06 -1.567731e-06 -16.647833 0 775340 -16.647833 -16.647833 -2.1950419e-07 -3.8878886e-08 -3.632105e-07 -2.5642319e-07 -16.647833 0 Loop time of 2.69689 on 1 procs for 945 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 = -16.6468288436 -16.6478331123 -16.6478331123 Force two-norm initial, final = 0.154964 2.78702e-10 Force max component initial, final = 0.146636 2.14357e-10 Final line search alpha, max atom move = 1 2.14357e-10 Iterations, force evaluations = 945 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2554 | 2.2554 | 2.2554 | 0.0 | 83.63 Neigh | 0.040175 | 0.040175 | 0.040175 | 0.0 | 1.49 Comm | 0.11038 | 0.11038 | 0.11038 | 0.0 | 4.09 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.01 Modify | 0.0010798 | 0.0010798 | 0.0010798 | 0.0 | 0.04 Other | | 0.2896 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 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 : 775340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775340 -16.657846 -16.657846 -90.335107 3.9938165 0.045107284 -275.04424 -16.657846 0 775400 -16.659069 -16.659069 -6.2585379 -2.9509145 -9.1039129 -6.7207862 -16.659069 0 775500 -16.659105 -16.659105 0.27952145 0.071387322 0.48308573 0.28409128 -16.659105 0 775600 -16.659105 -16.659105 -0.0084256902 -0.021369834 -0.00085830892 -0.0030489274 -16.659105 0 775700 -16.659105 -16.659105 -0.0048980675 -0.00349166 -0.0080430533 -0.0031594893 -16.659105 0 775800 -16.659105 -16.659105 0.0050822376 0.0064784134 0.004078617 0.0046896825 -16.659105 0 775801 -16.659105 -16.659105 -0.00071755841 0.0034036369 -0.0059010642 0.00034475203 -16.659105 0 Loop time of 0.992806 on 1 procs for 461 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 = -16.6578461735 -16.6591049746 -16.6591049746 Force two-norm initial, final = 0.171635 4.04309e-06 Force max component initial, final = 0.162315 3.48068e-06 Final line search alpha, max atom move = 1 3.48068e-06 Iterations, force evaluations = 461 921 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77406 | 0.77406 | 0.77406 | 0.0 | 77.97 Neigh | 0.07508 | 0.07508 | 0.07508 | 0.0 | 7.56 Comm | 0.043733 | 0.043733 | 0.043733 | 0.0 | 4.40 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.05 Other | | 0.09936 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775801 -16.670155 -16.670155 -97.195085 -1.8555701 3.8303792 -293.56007 -16.670155 0 775900 -16.671628 -16.671628 1.91071 2.936325 1.0099952 1.7858097 -16.671628 0 776000 -16.671634 -16.671634 0.0055861751 -0.022687683 0.018982218 0.02046399 -16.671634 0 776100 -16.671634 -16.671634 0.00014173663 -0.034291095 -0.043964765 0.07868107 -16.671634 0 776162 -16.671634 -16.671634 0.00018701533 0.00038073169 -6.4747465e-05 0.00024506176 -16.671634 0 Loop time of 0.634809 on 1 procs for 361 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6701549785 -16.6716340645 -16.6716340645 Force two-norm initial, final = 0.183456 1.05092e-06 Force max component initial, final = 0.173142 2.40489e-07 Final line search alpha, max atom move = 0.5 1.20244e-07 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52129 | 0.52129 | 0.52129 | 0.0 | 82.12 Neigh | 0.023729 | 0.023729 | 0.023729 | 0.0 | 3.74 Comm | 0.023243 | 0.023243 | 0.023243 | 0.0 | 3.66 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.01 Modify | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.06 Other | | 0.06608 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63074 ave 63074 max 63074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63074 Ave neighs/atom = 543.741 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 : 776162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776162 -16.683397 -16.683397 -103.70088 -12.038757 6.2765823 -305.34046 -16.683397 0 776200 -16.684941 -16.684941 33.630353 -16.789742 48.655037 69.025765 -16.684941 0 776300 -16.685011 -16.685011 0.22565545 -0.12943988 0.45324555 0.35316069 -16.685011 0 776400 -16.685012 -16.685012 0.050842111 -0.06006572 0.071755497 0.14083656 -16.685012 0 776500 -16.685012 -16.685012 0.029221445 -0.051903979 0.064462438 0.075105876 -16.685012 0 776600 -16.685012 -16.685012 7.6008931e-05 -0.0036060608 -0.00091966061 0.0047537482 -16.685012 0 776700 -16.685012 -16.685012 -0.00012442938 6.3787752e-05 -0.00048052439 4.3448492e-05 -16.685012 0 776800 -16.685012 -16.685012 1.8790771e-05 3.4790091e-05 1.2661518e-05 8.9207038e-06 -16.685012 0 776897 -16.685012 -16.685012 5.5310649e-08 -1.0465066e-06 1.568325e-06 -3.5588647e-07 -16.685012 0 Loop time of 1.26659 on 1 procs for 735 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 = -16.683396998 -16.6850116279 -16.6850116279 Force two-norm initial, final = 0.191041 1.67811e-09 Force max component initial, final = 0.17998 9.23911e-10 Final line search alpha, max atom move = 1 9.23911e-10 Iterations, force evaluations = 735 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0196 | 1.0196 | 1.0196 | 0.0 | 80.50 Neigh | 0.040082 | 0.040082 | 0.040082 | 0.0 | 3.16 Comm | 0.053418 | 0.053418 | 0.053418 | 0.0 | 4.22 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.06 Other | | 0.1526 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 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 : 776897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776897 -16.696857 -16.696857 -102.174 -23.786883 13.587861 -296.32299 -16.696857 0 776900 -16.697218 -16.697218 2.0253793 -131.58825 -270.09883 407.76322 -16.697218 0 777000 -16.698412 -16.698412 0.69706231 0.88020214 0.66418556 0.54679924 -16.698412 0 777100 -16.698415 -16.698415 -0.54196198 -0.81609314 -0.0055231839 -0.80426963 -16.698415 0 777200 -16.698415 -16.698415 -0.033020535 -0.06912314 -0.02405218 -0.0058862852 -16.698415 0 777300 -16.698415 -16.698415 -0.0021264563 0.0039393718 -0.0075747783 -0.0027439624 -16.698415 0 777400 -16.698415 -16.698415 0.00016776428 0.00026629274 8.6852026e-05 0.00015014809 -16.698415 0 777500 -16.698415 -16.698415 -7.3537205e-05 6.8948891e-06 -0.00015279243 -7.4714078e-05 -16.698415 0 777572 -16.698415 -16.698415 1.5464301e-05 1.3781891e-05 1.2369877e-05 2.0241135e-05 -16.698415 0 Loop time of 2.01978 on 1 procs for 675 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 = -16.6968569499 -16.698414979 -16.698414979 Force two-norm initial, final = 0.186284 1.63717e-08 Force max component initial, final = 0.174558 1.19248e-08 Final line search alpha, max atom move = 1 1.19248e-08 Iterations, force evaluations = 675 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6885 | 1.6885 | 1.6885 | 0.0 | 83.60 Neigh | 0.032464 | 0.032464 | 0.032464 | 0.0 | 1.61 Comm | 0.054781 | 0.054781 | 0.054781 | 0.0 | 2.71 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.04 Other | | 0.2431 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 777572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777572 -16.709318 -16.709318 -94.609347 -39.248566 22.851032 -267.43051 -16.709318 0 777600 -16.710461 -16.710461 17.962313 29.252321 25.789854 -1.1552369 -16.710461 0 777700 -16.710575 -16.710575 0.64893941 0.15956269 1.8618033 -0.074547703 -16.710575 0 777800 -16.710577 -16.710577 -0.086773322 -0.040374321 -0.12594502 -0.094000628 -16.710577 0 777900 -16.710577 -16.710577 -0.002548673 0.0020917697 -0.005174663 -0.0045631258 -16.710577 0 777979 -16.710577 -16.710577 -2.5191845e-06 5.204884e-06 -1.0528408e-05 -2.2340301e-06 -16.710577 0 Loop time of 1.14335 on 1 procs for 407 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7093183368 -16.710576666 -16.710576666 Force two-norm initial, final = 0.169634 1.7821e-08 Force max component initial, final = 0.157447 6.19503e-09 Final line search alpha, max atom move = 0.5 3.09751e-09 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86846 | 0.86846 | 0.86846 | 0.0 | 75.96 Neigh | 0.10661 | 0.10661 | 0.10661 | 0.0 | 9.32 Comm | 0.039069 | 0.039069 | 0.039069 | 0.0 | 3.42 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.04 Other | | 0.1286 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63210 ave 63210 max 63210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63210 Ave neighs/atom = 544.914 Neighbor list builds = 25 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 : 777979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777979 -16.719169 -16.719169 -72.734708 -53.090746 37.121063 -202.23444 -16.719169 0 778000 -16.719832 -16.719832 0.35318892 2.3133835 -0.50473349 -0.74908323 -16.719832 0 778100 -16.719902 -16.719902 0.50446238 0.28954794 1.227477 -0.0036377757 -16.719902 0 778200 -16.719902 -16.719902 -0.10004508 0.1500537 -0.21379197 -0.23639696 -16.719902 0 778300 -16.719902 -16.719902 -0.0063110471 0.021806961 -0.064060052 0.02331995 -16.719902 0 778400 -16.719902 -16.719902 -0.0022700051 6.1888337e-06 0.016760032 -0.023576236 -16.719902 0 778500 -16.719902 -16.719902 -1.5861606e-05 0.0019920548 0.0064250704 -0.00846471 -16.719902 0 778600 -16.719902 -16.719902 -0.002418458 -0.0022099323 -0.0035548703 -0.0014905714 -16.719902 0 778689 -16.719902 -16.719902 -3.518679e-07 2.0871733e-05 -0.0001084568 8.6529459e-05 -16.719902 0 Loop time of 1.36808 on 1 procs for 710 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 = -16.7191694013 -16.7199022371 -16.7199022371 Force two-norm initial, final = 0.132617 1.43118e-07 Force max component initial, final = 0.119003 6.37883e-08 Final line search alpha, max atom move = 1 6.37883e-08 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.137 | 1.137 | 1.137 | 0.0 | 83.11 Neigh | 0.016728 | 0.016728 | 0.016728 | 0.0 | 1.22 Comm | 0.046658 | 0.046658 | 0.046658 | 0.0 | 3.41 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.06 Other | | 0.1667 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 Neighbor list builds = 15 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 : 778689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778689 -16.724846 -16.724846 -44.304526 -68.169759 52.167693 -116.91151 -16.724846 0 778700 -16.725021 -16.725021 2.6154265 25.275947 -23.875436 6.4457686 -16.725021 0 778800 -16.725079 -16.725079 0.33951991 0.064509874 0.97536522 -0.021315356 -16.725079 0 778900 -16.725079 -16.725079 -0.00049501728 -0.0003727987 -0.0015759326 0.00046367948 -16.725079 0 779000 -16.725079 -16.725079 -2.4851221e-05 9.7598324e-06 1.2509165e-06 -8.5564413e-05 -16.725079 0 779050 -16.725079 -16.725079 7.2574153e-08 1.4308322e-05 8.4703385e-08 -1.4175302e-05 -16.725079 0 Loop time of 0.701073 on 1 procs for 361 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 = -16.7248464754 -16.7250789477 -16.7250789477 Force two-norm initial, final = 0.0889693 2.58135e-08 Force max component initial, final = 0.0687701 8.41603e-09 Final line search alpha, max atom move = 0.5 4.20802e-09 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54733 | 0.54733 | 0.54733 | 0.0 | 78.07 Neigh | 0.015558 | 0.015558 | 0.015558 | 0.0 | 2.22 Comm | 0.04943 | 0.04943 | 0.04943 | 0.0 | 7.05 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.05 Other | | 0.08829 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779050 -16.725731 -16.725731 -7.0152688 -70.822294 65.02917 -15.252682 -16.725731 0 779100 -16.725743 -16.725743 0.28119291 0.58493943 0.72460641 -0.4659671 -16.725743 0 779200 -16.725743 -16.725743 -0.0021184182 0.0015270221 -0.00046642201 -0.0074158548 -16.725743 0 779293 -16.725743 -16.725743 -0.0014857555 -0.001938861 -0.0022656978 -0.00025270783 -16.725743 0 Loop time of 0.406933 on 1 procs for 243 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 = -16.7257308364 -16.7257433674 -16.7257433674 Force two-norm initial, final = 0.0573356 1.77089e-06 Force max component initial, final = 0.0416507 1.33211e-06 Final line search alpha, max atom move = 1 1.33211e-06 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34902 | 0.34902 | 0.34902 | 0.0 | 85.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014268 | 0.014268 | 0.014268 | 0.0 | 3.51 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.06 Other | | 0.04334 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 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 : 779293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779293 -16.722611 -16.722611 27.635158 -67.230622 75.70722 74.428877 -16.722611 0 779300 -16.722679 -16.722679 -8.2833611 -12.076625 -4.5999822 -8.1734767 -16.722679 0 779400 -16.722705 -16.722705 0.38353126 0.79133559 0.46154145 -0.10228326 -16.722705 0 779500 -16.722705 -16.722705 0.075585623 0.13398179 0.1968326 -0.10405752 -16.722705 0 779600 -16.722705 -16.722705 0.048199946 0.11312955 0.080704849 -0.049234565 -16.722705 0 779700 -16.722705 -16.722705 0.0064251214 0.1075081 -0.036302707 -0.051930029 -16.722705 0 779800 -16.722705 -16.722705 0.00015997658 0.0010771376 -0.00087168822 0.00027448033 -16.722705 0 779900 -16.722705 -16.722705 -1.4764839e-06 -5.4453573e-06 1.0412966e-06 -2.5391027e-08 -16.722705 0 780000 -16.722705 -16.722705 9.0883142e-09 8.8298575e-08 -1.4661456e-07 8.5580928e-08 -16.722705 0 780090 -16.722705 -16.722705 -2.1168652e-09 -1.4532448e-09 -2.7816179e-09 -2.1157328e-09 -16.722705 0 Loop time of 1.75345 on 1 procs for 797 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7226105133 -16.7227053449 -16.7227053449 Force two-norm initial, final = 0.0756606 2.42174e-12 Force max component initial, final = 0.0445221 1.63567e-12 Final line search alpha, max atom move = 1 1.63567e-12 Iterations, force evaluations = 797 1593 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4705 | 1.4705 | 1.4705 | 0.0 | 83.86 Neigh | 0.0242 | 0.0242 | 0.0242 | 0.0 | 1.38 Comm | 0.08119 | 0.08119 | 0.08119 | 0.0 | 4.63 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.01 Modify | 0.001014 | 0.001014 | 0.001014 | 0.0 | 0.06 Other | | 0.1763 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63226 ave 63226 max 63226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63226 Ave neighs/atom = 545.052 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780090 -16.717149 -16.717149 47.334981 -59.956492 73.325496 128.63594 -16.717149 0 780100 -16.717348 -16.717348 -44.198423 -93.184672 -16.161219 -23.249379 -16.717348 0 780200 -16.717408 -16.717408 -0.46491587 -0.31854623 -1.4566229 0.38042147 -16.717408 0 780300 -16.717408 -16.717408 -0.040844472 -0.0055864409 -0.036657706 -0.080289269 -16.717408 0 780400 -16.717408 -16.717408 -0.0094834141 -0.01204107 -0.0084371176 -0.0079720549 -16.717408 0 780446 -16.717408 -16.717408 0.0014925821 0.0015284152 0.0014772952 0.001472036 -16.717408 0 Loop time of 0.760589 on 1 procs for 356 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 = -16.7171485497 -16.7174083559 -16.7174083559 Force two-norm initial, final = 0.0981753 2.45705e-06 Force max component initial, final = 0.0756577 8.99326e-07 Final line search alpha, max atom move = 1 8.99326e-07 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62555 | 0.62555 | 0.62555 | 0.0 | 82.25 Neigh | 0.01246 | 0.01246 | 0.01246 | 0.0 | 1.64 Comm | 0.025651 | 0.025651 | 0.025651 | 0.0 | 3.37 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.07 Other | | 0.09631 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 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 : 780446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780446 -16.7109 -16.7109 56.80097 -50.334755 67.068661 153.669 -16.7109 0 780500 -16.71124 -16.71124 6.5484486 8.7904698 6.5514858 4.30339 -16.71124 0 780600 -16.711251 -16.711251 -0.071774044 -0.38428819 0.34880897 -0.17984291 -16.711251 0 780700 -16.711251 -16.711251 -0.017976579 -0.08224317 0.018673747 0.0096396848 -16.711251 0 780800 -16.711251 -16.711251 5.6924404e-05 0.0025648886 -0.0018701935 -0.00052392197 -16.711251 0 780900 -16.711251 -16.711251 -0.00036252258 0.012661874 -0.0019013247 -0.011848117 -16.711251 0 781000 -16.711251 -16.711251 -0.0004061973 -0.0004504102 -0.00038893042 -0.00037925127 -16.711251 0 781100 -16.711251 -16.711251 -1.1197068e-05 -3.9033857e-05 -1.589556e-05 2.1338213e-05 -16.711251 0 781104 -16.711251 -16.711251 1.0043335e-05 0.00014813371 0.00015209375 -0.00027009745 -16.711251 0 Loop time of 1.39722 on 1 procs for 658 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 = -16.7109004989 -16.7112507816 -16.7112507816 Force two-norm initial, final = 0.10826 2.12354e-07 Force max component initial, final = 0.0903996 1.58882e-07 Final line search alpha, max atom move = 1 1.58882e-07 Iterations, force evaluations = 658 1315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1803 | 1.1803 | 1.1803 | 0.0 | 84.47 Neigh | 0.011484 | 0.011484 | 0.011484 | 0.0 | 0.82 Comm | 0.057547 | 0.057547 | 0.057547 | 0.0 | 4.12 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.01 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.06 Other | | 0.1469 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781104 -16.704924 -16.704924 54.927809 -42.111149 56.882606 150.01197 -16.704924 0 781200 -16.70525 -16.70525 -0.84492084 -3.9164623 1.1296849 0.25201487 -16.70525 0 781300 -16.705253 -16.705253 0.5838867 2.3957863 0.4755827 -1.1197088 -16.705253 0 781400 -16.705254 -16.705254 0.34069512 -0.098240746 -0.052111475 1.1724376 -16.705254 0 781500 -16.705255 -16.705255 0.59404953 0.77680045 0.44733784 0.5580103 -16.705255 0 781600 -16.705255 -16.705255 0.01837555 0.037251604 -0.020596891 0.038471938 -16.705255 0 781700 -16.705255 -16.705255 0.0046717497 0.01012173 -0.0056083107 0.0095018294 -16.705255 0 781800 -16.705255 -16.705255 -0.002129894 0.0095267882 -0.021864532 0.0059480619 -16.705255 0 781900 -16.705255 -16.705255 -0.0010446246 0.00025147218 -0.0022021008 -0.0011832452 -16.705255 0 782000 -16.705255 -16.705255 -2.5112965e-07 4.700544e-07 -1.123182e-06 -1.0026138e-07 -16.705255 0 782057 -16.705255 -16.705255 1.0736836e-08 3.5328278e-09 6.0517571e-09 2.2625923e-08 -16.705255 0 Loop time of 1.85926 on 1 procs for 953 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 = -16.7049236217 -16.7052546667 -16.7052546667 Force two-norm initial, final = 0.102879 2.72202e-11 Force max component initial, final = 0.0882704 1.33129e-11 Final line search alpha, max atom move = 1 1.33129e-11 Iterations, force evaluations = 953 1905 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5451 | 1.5451 | 1.5451 | 0.0 | 83.10 Neigh | 0.017817 | 0.017817 | 0.017817 | 0.0 | 0.96 Comm | 0.086742 | 0.086742 | 0.086742 | 0.0 | 4.67 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.01 Modify | 0.0010767 | 0.0010767 | 0.0010767 | 0.0 | 0.06 Other | | 0.2083 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782057 -16.699806 -16.699806 48.107696 -31.847901 46.348284 129.82271 -16.699806 0 782100 -16.700046 -16.700046 -1.4605895 -2.842783 -1.1895259 -0.34945955 -16.700046 0 782200 -16.700055 -16.700055 0.47472045 0.16262054 0.086432322 1.1751085 -16.700055 0 782300 -16.700055 -16.700055 0.073363285 0.19076792 0.38927904 -0.35995711 -16.700055 0 782400 -16.700055 -16.700055 0.0082290657 0.06194744 -0.20013438 0.16287414 -16.700055 0 782500 -16.700055 -16.700055 0.00034297955 0.00067637424 -0.0007747474 0.0011273118 -16.700055 0 782600 -16.700055 -16.700055 0.00030748668 -0.00019916798 -2.2979599e-05 0.0011446076 -16.700055 0 782700 -16.700055 -16.700055 2.0416956e-06 -2.9851953e-06 3.5944996e-05 -2.6834714e-05 -16.700055 0 782763 -16.700055 -16.700055 8.8168237e-09 3.3068907e-08 -3.6233797e-08 2.9615361e-08 -16.700055 0 Loop time of 1.31564 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 = -16.6998056406 -16.7000549486 -16.7000549486 Force two-norm initial, final = 0.0878898 1.62567e-09 Force max component initial, final = 0.0764095 3.20909e-10 Final line search alpha, max atom move = 0.5 1.60454e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0981 | 1.0981 | 1.0981 | 0.0 | 83.47 Neigh | 0.012298 | 0.012298 | 0.012298 | 0.0 | 0.93 Comm | 0.049331 | 0.049331 | 0.049331 | 0.0 | 3.75 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.0009377 | 0.0009377 | 0.0009377 | 0.0 | 0.07 Other | | 0.1547 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 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 : 782763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782763 -16.695867 -16.695867 36.874338 -22.668937 33.166704 100.12525 -16.695867 0 782800 -16.696009 -16.696009 2.0945736 2.3144664 1.601413 2.3678415 -16.696009 0 782900 -16.696017 -16.696017 -0.010032087 0.033094316 -0.044701244 -0.018489332 -16.696017 0 783000 -16.696017 -16.696017 -0.0055931546 -0.011113502 -0.00011166426 -0.005554298 -16.696017 0 783100 -16.696017 -16.696017 0.00038623128 0.00033234287 0.00044823663 0.00037811434 -16.696017 0 783118 -16.696017 -16.696017 -3.1912859e-08 6.8477857e-06 3.2913183e-06 -1.0234842e-05 -16.696017 0 Loop time of 0.686068 on 1 procs for 355 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 = -16.6958669658 -16.6960170446 -16.6960170446 Force two-norm initial, final = 0.0671132 2.79737e-08 Force max component initial, final = 0.0589437 6.02511e-09 Final line search alpha, max atom move = 0.5 3.01255e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56573 | 0.56573 | 0.56573 | 0.0 | 82.46 Neigh | 0.013709 | 0.013709 | 0.013709 | 0.0 | 2.00 Comm | 0.025938 | 0.025938 | 0.025938 | 0.0 | 3.78 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.06 Other | | 0.08015 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783118 -16.693265 -16.693265 23.667271 -16.247627 21.106744 66.142696 -16.693265 0 783200 -16.693331 -16.693331 -0.063314765 -0.097973183 0.57237343 -0.66434454 -16.693331 0 783300 -16.693332 -16.693332 -0.13014432 -0.027188046 -0.21442771 -0.14881721 -16.693332 0 783400 -16.693332 -16.693332 0.040713136 0.096557063 0.005785828 0.019796518 -16.693332 0 783500 -16.693332 -16.693332 3.9261074e-06 1.0205566e-06 7.3358619e-05 -6.2600854e-05 -16.693332 0 783600 -16.693332 -16.693332 -0.00015076595 0.00045937992 -0.00024702882 -0.00066464894 -16.693332 0 783700 -16.693332 -16.693332 1.8244936e-07 1.0931075e-06 -1.3638881e-06 8.1812865e-07 -16.693332 0 783800 -16.693332 -16.693332 9.8104678e-08 3.1113678e-07 1.7806881e-07 -1.9489156e-07 -16.693332 0 783889 -16.693332 -16.693332 -2.0261365e-09 3.9340383e-09 -1.2068962e-10 -9.8917581e-09 -16.693332 0 Loop time of 1.61348 on 1 procs for 771 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6932648368 -16.6933317931 -16.6933317931 Force two-norm initial, final = 0.0443534 7.12848e-12 Force max component initial, final = 0.038945 5.8242e-12 Final line search alpha, max atom move = 1 5.8242e-12 Iterations, force evaluations = 771 1541 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3568 | 1.3568 | 1.3568 | 0.0 | 84.09 Neigh | 0.018654 | 0.018654 | 0.018654 | 0.0 | 1.16 Comm | 0.058192 | 0.058192 | 0.058192 | 0.0 | 3.61 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.05 Other | | 0.1789 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63058 ave 63058 max 63058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63058 Ave neighs/atom = 543.603 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 : 783889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783889 -16.692083 -16.692083 11.105003 -7.4519419 10.240512 30.526439 -16.692083 0 783900 -16.692094 -16.692094 -2.6306969 -4.0257768 -3.2115639 -0.65474998 -16.692094 0 784000 -16.692097 -16.692097 0.2907341 -0.02680794 0.3594803 0.53952994 -16.692097 0 784100 -16.692097 -16.692097 -0.23729885 -0.29699246 -0.31341668 -0.10148742 -16.692097 0 784200 -16.692097 -16.692097 0.034468292 0.036056124 0.030982841 0.036365911 -16.692097 0 784300 -16.692097 -16.692097 -0.000144441 -0.00031598101 -0.0041392026 0.0040218606 -16.692097 0 784400 -16.692097 -16.692097 0.00031989361 0.00052949389 -0.00020895765 0.0006391446 -16.692097 0 784500 -16.692097 -16.692097 3.0885784e-05 4.2494258e-05 7.3205897e-06 4.2842503e-05 -16.692097 0 784595 -16.692097 -16.692097 -7.2806544e-09 -3.7208638e-08 2.0658043e-07 -1.9121376e-07 -16.692097 0 Loop time of 1.3204 on 1 procs for 706 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 = -16.6920827616 -16.6920972824 -16.6920972824 Force two-norm initial, final = 0.0205514 4.54762e-09 Force max component initial, final = 0.0179762 8.78778e-10 Final line search alpha, max atom move = 0.5 4.39389e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0896 | 1.0896 | 1.0896 | 0.0 | 82.52 Neigh | 0.002409 | 0.002409 | 0.002409 | 0.0 | 0.18 Comm | 0.070739 | 0.070739 | 0.070739 | 0.0 | 5.36 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.05 Other | | 0.1568 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784595 -16.692337 -16.692337 -1.9467828 1.1818828 -1.6361861 -5.3860451 -16.692337 0 784600 -16.692337 -16.692337 0.15386644 0.55245897 0.46545268 -0.55631233 -16.692337 0 784700 -16.692337 -16.692337 -0.0086585224 -0.0075176396 -0.0065559032 -0.011902024 -16.692337 0 784800 -16.692337 -16.692337 -0.0001742402 -0.0003096014 -0.00036698958 0.00015387039 -16.692337 0 784900 -16.692337 -16.692337 -1.4764629e-07 -1.1059183e-06 1.1197632e-06 -4.5678382e-07 -16.692337 0 784956 -16.692337 -16.692337 5.0499419e-09 1.0572087e-08 8.7396864e-09 -4.1619472e-09 -16.692337 0 Loop time of 0.542776 on 1 procs for 361 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 = -16.692336851 -16.6923372784 -16.6923372784 Force two-norm initial, final = 0.00356495 2.43963e-11 Force max component initial, final = 0.00317188 6.22591e-12 Final line search alpha, max atom move = 0.5 3.11295e-12 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46327 | 0.46327 | 0.46327 | 0.0 | 85.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019996 | 0.019996 | 0.019996 | 0.0 | 3.68 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.08 Other | | 0.059 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784956 -16.694024 -16.694024 -15.555247 7.90113 -13.07185 -41.495021 -16.694024 0 785000 -16.694049 -16.694049 2.1826507 -0.20729976 2.5655798 4.1896722 -16.694049 0 785100 -16.69405 -16.69405 -0.11875612 -0.17332037 0.050841865 -0.23378986 -16.69405 0 785200 -16.69405 -16.69405 0.086664391 0.075741111 0.12114865 0.063103412 -16.69405 0 785300 -16.69405 -16.69405 0.0079569555 0.016868577 0.0081783548 -0.0011760652 -16.69405 0 785319 -16.69405 -16.69405 -0.006021867 -0.019351457 -0.0072567798 0.0085426362 -16.69405 0 Loop time of 0.559177 on 1 procs for 363 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 = -16.6940238407 -16.6940498344 -16.6940498344 Force two-norm initial, final = 0.0274324 1.32306e-05 Force max component initial, final = 0.0244365 1.1395e-05 Final line search alpha, max atom move = 1 1.1395e-05 Iterations, force evaluations = 363 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47382 | 0.47382 | 0.47382 | 0.0 | 84.73 Neigh | 0.0062978 | 0.0062978 | 0.0062978 | 0.0 | 1.13 Comm | 0.020381 | 0.020381 | 0.020381 | 0.0 | 3.64 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.07 Other | | 0.0582 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 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 : 785319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785319 -16.697105 -16.697105 -25.409444 18.240433 -22.948938 -71.519828 -16.697105 0 785400 -16.69719 -16.69719 0.38285364 0.1330354 0.27546464 0.74006087 -16.69719 0 785500 -16.69719 -16.69719 -0.051351346 -0.032166048 -0.18428657 0.062398581 -16.69719 0 785600 -16.69719 -16.69719 -0.00077112844 0.0016407283 -0.0012654803 -0.0026886333 -16.69719 0 785700 -16.69719 -16.69719 -0.0031423813 -0.0029892131 -0.0032978105 -0.0031401203 -16.69719 0 785800 -16.69719 -16.69719 -5.0633037e-06 8.5443073e-06 1.1569138e-05 -3.5303357e-05 -16.69719 0 785900 -16.69719 -16.69719 4.1529137e-09 -1.0333266e-09 1.8349359e-08 -4.8572914e-09 -16.69719 0 785994 -16.69719 -16.69719 -2.7698923e-09 -7.6046176e-09 6.0864732e-09 -6.7915325e-09 -16.69719 0 Loop time of 1.03535 on 1 procs for 675 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 = -16.6971046275 -16.6971896746 -16.6971896746 Force two-norm initial, final = 0.0481125 7.02366e-12 Force max component initial, final = 0.0421148 4.47723e-12 Final line search alpha, max atom move = 1 4.47723e-12 Iterations, force evaluations = 675 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87612 | 0.87612 | 0.87612 | 0.0 | 84.62 Neigh | 0.010823 | 0.010823 | 0.010823 | 0.0 | 1.05 Comm | 0.037876 | 0.037876 | 0.037876 | 0.0 | 3.66 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.07 Other | | 0.1097 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63090 ave 63090 max 63090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63090 Ave neighs/atom = 543.879 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 : 785994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785994 -16.70147 -16.70147 -37.780762 23.539717 -34.094495 -102.78751 -16.70147 0 786000 -16.701587 -16.701587 4.7851116 -0.70012111 -0.86539841 15.920854 -16.701587 0 786100 -16.70164 -16.70164 -0.26035007 -0.48094796 -0.3693525 0.069250253 -16.70164 0 786200 -16.70164 -16.70164 -0.04996135 0.031340879 -0.023305972 -0.15791896 -16.70164 0 786300 -16.70164 -16.70164 -0.019283129 0.020577654 -0.0095332769 -0.068893764 -16.70164 0 786397 -16.70164 -16.70164 -0.00021058215 0.0025342811 -0.0036680134 0.00050198589 -16.70164 0 Loop time of 0.873798 on 1 procs for 403 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 = -16.70146981 -16.7016404378 -16.7016404378 Force two-norm initial, final = 0.0688486 2.77527e-06 Force max component initial, final = 0.0605188 2.1593e-06 Final line search alpha, max atom move = 1 2.1593e-06 Iterations, force evaluations = 403 805 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74478 | 0.74478 | 0.74478 | 0.0 | 85.23 Neigh | 0.0066392 | 0.0066392 | 0.0066392 | 0.0 | 0.76 Comm | 0.023828 | 0.023828 | 0.023828 | 0.0 | 2.73 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.05 Other | | 0.09798 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786397 -16.706909 -16.706909 -45.380901 32.347802 -44.001027 -124.48948 -16.706909 0 786400 -16.70696 -16.70696 14.599007 -121.51972 72.861733 92.45501 -16.70696 0 786500 -16.707168 -16.707168 -0.13104045 -0.39433547 0.67349215 -0.67227804 -16.707168 0 786600 -16.707168 -16.707168 0.016204291 -0.10742545 0.057575861 0.098462461 -16.707168 0 786700 -16.707168 -16.707168 0.022285434 0.029167066 -0.018781774 0.056471009 -16.707168 0 786800 -16.707168 -16.707168 -0.00011192107 -0.0010238389 -0.00085277627 0.001540852 -16.707168 0 786900 -16.707168 -16.707168 -2.2951321e-05 -1.5160933e-05 -2.1123102e-05 -3.2569929e-05 -16.707168 0 787000 -16.707168 -16.707168 -1.7773041e-07 -8.8819357e-08 -4.4925944e-07 4.8875577e-09 -16.707168 0 787100 -16.707168 -16.707168 -2.7918057e-09 -1.4703483e-08 -7.6732921e-09 1.4001358e-08 -16.707168 0 787135 -16.707168 -16.707168 -1.9397721e-09 -7.1726452e-10 -2.9843314e-09 -2.1177204e-09 -16.707168 0 Loop time of 1.1942 on 1 procs for 738 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7069092446 -16.7071680235 -16.7071680235 Force two-norm initial, final = 0.0844501 4.29486e-12 Force max component initial, final = 0.0732825 1.75646e-12 Final line search alpha, max atom move = 1 1.75646e-12 Iterations, force evaluations = 738 1475 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98892 | 0.98892 | 0.98892 | 0.0 | 82.81 Neigh | 0.0091746 | 0.0091746 | 0.0091746 | 0.0 | 0.77 Comm | 0.058468 | 0.058468 | 0.058468 | 0.0 | 4.90 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.06 Other | | 0.1367 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 787135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787135 -16.713015 -16.713015 -51.104602 39.795463 -53.823628 -139.28564 -16.713015 0 787200 -16.713328 -16.713328 -0.33648784 1.7467374 -5.4357887 2.6795878 -16.713328 0 787300 -16.713336 -16.713336 -1.2131027 -2.4547121 -0.0023921185 -1.1822038 -16.713336 0 787400 -16.713338 -16.713338 -0.56109784 -1.5572946 -0.23529821 0.1092993 -16.713338 0 787500 -16.713338 -16.713338 0.069958748 -0.11568238 0.056523396 0.26903523 -16.713338 0 787600 -16.713338 -16.713338 -0.00012022057 -0.010516699 0.0051561074 0.00499993 -16.713338 0 787700 -16.713338 -16.713338 -3.5643337e-07 -2.0313826e-06 -7.0633234e-07 1.6684148e-06 -16.713338 0 787800 -16.713338 -16.713338 -2.9030573e-08 -1.7456336e-08 -6.9682873e-08 4.7491608e-11 -16.713338 0 787852 -16.713338 -16.713338 9.4762068e-10 -9.291667e-10 9.043914e-10 2.8676374e-09 -16.713338 0 Loop time of 1.10857 on 1 procs for 717 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 = -16.7130151013 -16.7133380663 -16.7133380663 Force two-norm initial, final = 0.0957518 2.09766e-12 Force max component initial, final = 0.0819737 1.68778e-12 Final line search alpha, max atom move = 1 1.68778e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93894 | 0.93894 | 0.93894 | 0.0 | 84.70 Neigh | 0.012803 | 0.012803 | 0.012803 | 0.0 | 1.15 Comm | 0.040267 | 0.040267 | 0.040267 | 0.0 | 3.63 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.07 Other | | 0.1157 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63074 ave 63074 max 63074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63074 Ave neighs/atom = 543.741 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 : 787852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787852 -16.719098 -16.719098 -49.605223 49.301163 -62.162357 -135.95448 -16.719098 0 787900 -16.719402 -16.719402 2.544816 5.8906913 4.2539897 -2.510233 -16.719402 0 788000 -16.719411 -16.719411 -0.16712521 -0.094402451 -0.22738905 -0.17958412 -16.719411 0 788100 -16.719411 -16.719411 -0.0053188971 -0.0066712528 -0.0051090222 -0.0041764162 -16.719411 0 788200 -16.719411 -16.719411 -0.0025496775 -0.0043558814 0.0055552186 -0.0088483696 -16.719411 0 788207 -16.719411 -16.719411 -7.4030815e-06 -3.7640124e-05 7.4323429e-05 -5.889255e-05 -16.719411 0 Loop time of 0.628355 on 1 procs for 355 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7190980038 -16.7194114798 -16.7194114798 Force two-norm initial, final = 0.097184 8.70674e-07 Force max component initial, final = 0.079993 1.89869e-07 Final line search alpha, max atom move = 0.5 9.49345e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53195 | 0.53195 | 0.53195 | 0.0 | 84.66 Neigh | 0.015411 | 0.015411 | 0.015411 | 0.0 | 2.45 Comm | 0.021173 | 0.021173 | 0.021173 | 0.0 | 3.37 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.06 Other | | 0.05936 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788207 -16.724032 -16.724032 -38.811993 58.303584 -68.031745 -106.70782 -16.724032 0 788300 -16.724234 -16.724234 -0.35025921 -3.2137299 2.3111095 -0.14815716 -16.724234 0 788400 -16.724235 -16.724235 0.11814926 -0.044497441 1.3721319 -0.97318673 -16.724235 0 788500 -16.724235 -16.724235 0.085144305 0.5488853 -0.40287535 0.10942297 -16.724235 0 788600 -16.724235 -16.724235 -0.022302859 0.0034446333 -0.054421967 -0.015931244 -16.724235 0 788632 -16.724235 -16.724235 0.0074885537 0.0096064037 0.0066663454 0.0061929119 -16.724235 0 Loop time of 0.686919 on 1 procs for 425 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7240322377 -16.7242350117 -16.7242350117 Force two-norm initial, final = 0.0853043 8.69993e-06 Force max component initial, final = 0.0627698 5.64851e-06 Final line search alpha, max atom move = 1 5.64851e-06 Iterations, force evaluations = 425 849 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58314 | 0.58314 | 0.58314 | 0.0 | 84.89 Neigh | 0.010789 | 0.010789 | 0.010789 | 0.0 | 1.57 Comm | 0.024006 | 0.024006 | 0.024006 | 0.0 | 3.49 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.06 Other | | 0.06844 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 788632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788632 -16.726296 -16.726296 -16.827041 66.836589 -69.253831 -48.063882 -16.726296 0 788700 -16.726345 -16.726345 -1.9513114 -3.4713665 -3.0448825 0.66231465 -16.726345 0 788800 -16.726345 -16.726345 -0.035409217 -0.12713755 -0.043943543 0.064853447 -16.726345 0 788848 -16.726345 -16.726345 -0.0039210439 -0.0017582033 -0.0040043236 -0.0060006048 -16.726345 0 Loop time of 0.340124 on 1 procs for 216 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7262964627 -16.726345218 -16.726345218 Force two-norm initial, final = 0.0641733 4.90251e-06 Force max component initial, final = 0.0407304 3.52926e-06 Final line search alpha, max atom move = 1 3.52926e-06 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28608 | 0.28608 | 0.28608 | 0.0 | 84.11 Neigh | 0.0028858 | 0.0028858 | 0.0028858 | 0.0 | 0.85 Comm | 0.012844 | 0.012844 | 0.012844 | 0.0 | 3.78 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.02 Modify | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.07 Other | | 0.03802 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788848 -16.724364 -16.724364 17.104802 71.866699 -64.330138 43.777844 -16.724364 0 788900 -16.724403 -16.724403 3.5283902 1.5574563 4.236335 4.7913792 -16.724403 0 789000 -16.724404 -16.724404 0.034948836 0.033631423 0.035745628 0.035469458 -16.724404 0 789100 -16.724404 -16.724404 0.00018603014 0.00034747127 0.00037189056 -0.00016127139 -16.724404 0 789200 -16.724404 -16.724404 5.5611777e-06 1.0471151e-05 1.0880407e-05 -4.6680246e-06 -16.724404 0 789281 -16.724404 -16.724404 5.6994274e-06 8.5427288e-06 7.365817e-06 1.1897363e-06 -16.724404 0 Loop time of 0.724708 on 1 procs for 433 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 = -16.7243641597 -16.724403662 -16.724403662 Force two-norm initial, final = 0.0630544 6.95858e-09 Force max component initial, final = 0.0422639 5.02318e-09 Final line search alpha, max atom move = 1 5.02318e-09 Iterations, force evaluations = 433 865 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62524 | 0.62524 | 0.62524 | 0.0 | 86.28 Neigh | 0.0019426 | 0.0019426 | 0.0019426 | 0.0 | 0.27 Comm | 0.024413 | 0.024413 | 0.024413 | 0.0 | 3.37 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.06 Other | | 0.07254 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789281 -16.717518 -16.717518 57.484553 69.58818 -53.763818 156.6293 -16.717518 0 789300 -16.717863 -16.717863 -15.604731 0.51218717 -31.250512 -16.07587 -16.717863 0 789400 -16.717901 -16.717901 0.032073117 0.066084972 -0.045702447 0.075836827 -16.717901 0 789500 -16.717901 -16.717901 0.17170718 -0.014896453 0.38575332 0.14426468 -16.717901 0 789600 -16.717901 -16.717901 0.016879897 0.023321332 0.017079555 0.010238803 -16.717901 0 789700 -16.717901 -16.717901 -0.0034379054 0.0077351388 0.0047052481 -0.022754103 -16.717901 0 789800 -16.717901 -16.717901 0.0013172815 0.00062931032 0.0039399661 -0.00061743191 -16.717901 0 789900 -16.717901 -16.717901 0.00011129685 7.969295e-05 0.00016692359 8.7273998e-05 -16.717901 0 789966 -16.717901 -16.717901 -3.951704e-06 -2.0692875e-06 2.9045507e-06 -1.2690375e-05 -16.717901 0 Loop time of 1.04701 on 1 procs for 685 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 = -16.717518219 -16.7179010561 -16.7179010561 Force two-norm initial, final = 0.111265 1.41319e-08 Force max component initial, final = 0.0921185 7.46305e-09 Final line search alpha, max atom move = 1 7.46305e-09 Iterations, force evaluations = 685 1369 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86833 | 0.86833 | 0.86833 | 0.0 | 82.93 Neigh | 0.013105 | 0.013105 | 0.013105 | 0.0 | 1.25 Comm | 0.038875 | 0.038875 | 0.038875 | 0.0 | 3.71 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.06 Other | | 0.1259 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 789966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789966 -16.706528 -16.706528 95.101474 60.206897 -39.357317 264.45484 -16.706528 0 790000 -16.707472 -16.707472 -17.602521 -31.500111 -36.098998 14.791546 -16.707472 0 790100 -16.707538 -16.707538 0.18418469 -0.10592722 0.028856513 0.62962477 -16.707538 0 790200 -16.707539 -16.707539 0.005565594 0.025509883 0.019556978 -0.028370078 -16.707539 0 790300 -16.707539 -16.707539 -0.0051875217 -0.004630477 -0.008779482 -0.0021526061 -16.707539 0 790332 -16.707539 -16.707539 -3.5803715e-05 -0.0002252224 8.3188888e-06 0.00010949236 -16.707539 0 Loop time of 0.584011 on 1 procs for 366 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 = -16.7065278261 -16.707538672 -16.707538672 Force two-norm initial, final = 0.171511 3.17692e-07 Force max component initial, final = 0.155573 1.32548e-07 Final line search alpha, max atom move = 0.5 6.6274e-08 Iterations, force evaluations = 366 731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47069 | 0.47069 | 0.47069 | 0.0 | 80.60 Neigh | 0.028219 | 0.028219 | 0.028219 | 0.0 | 4.83 Comm | 0.022566 | 0.022566 | 0.022566 | 0.0 | 3.86 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.06 Other | | 0.06206 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 Neighbor list builds = 25 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 : 790332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790332 -16.69321 -16.69321 121.05182 44.307905 -25.563628 344.41119 -16.69321 0 790400 -16.694797 -16.694797 -19.018257 -19.871806 -33.408192 -3.7747714 -16.694797 0 790500 -16.694808 -16.694808 0.1495657 -0.43701652 0.34558745 0.54012617 -16.694808 0 790600 -16.694808 -16.694808 0.030660406 0.037034474 -0.21714502 0.27209176 -16.694808 0 790700 -16.694808 -16.694808 0.45014971 0.46532524 0.43931281 0.44581108 -16.694808 0 790800 -16.694808 -16.694808 -0.0045446554 -0.0043443217 -0.0027720104 -0.006517634 -16.694808 0 790900 -16.694808 -16.694808 5.4408561e-05 4.7723542e-05 -0.0001025606 0.00021806274 -16.694808 0 790971 -16.694808 -16.694808 1.4702453e-05 1.4320978e-05 1.105315e-05 1.873323e-05 -16.694808 0 Loop time of 1.17308 on 1 procs for 639 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 = -16.693210056 -16.6948081354 -16.6948081354 Force two-norm initial, final = 0.21813 1.54607e-08 Force max component initial, final = 0.202693 1.10237e-08 Final line search alpha, max atom move = 1 1.10237e-08 Iterations, force evaluations = 639 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98274 | 0.98274 | 0.98274 | 0.0 | 83.77 Neigh | 0.021073 | 0.021073 | 0.021073 | 0.0 | 1.80 Comm | 0.048975 | 0.048975 | 0.048975 | 0.0 | 4.17 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.05 Other | | 0.1195 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 Neighbor list builds = 17 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790971 -16.679368 -16.679368 130.65939 26.557573 -14.861073 380.28168 -16.679368 0 791000 -16.681082 -16.681082 -58.370269 -27.575455 -61.042189 -86.493164 -16.681082 0 791100 -16.681245 -16.681245 -0.1846644 -2.6957304 1.0930012 1.048736 -16.681245 0 791200 -16.681251 -16.681251 -1.3173574 -3.2848243 -0.34012111 -0.32712663 -16.681251 0 791300 -16.681253 -16.681253 -0.37747345 0.28644949 -0.39892496 -1.0199449 -16.681253 0 791400 -16.681253 -16.681253 -0.017049952 -0.0092158067 -0.018753784 -0.023180267 -16.681253 0 791500 -16.681253 -16.681253 -0.0021226735 0.0015947881 -0.0040942189 -0.0038685897 -16.681253 0 791600 -16.681253 -16.681253 -8.2280986e-06 2.0923781e-06 -1.2018992e-05 -1.4757682e-05 -16.681253 0 791677 -16.681253 -16.681253 -5.0409462e-10 -3.9471602e-09 1.1137618e-08 -8.7027419e-09 -16.681253 0 Loop time of 1.36249 on 1 procs for 706 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6793679327 -16.6812530207 -16.6812530207 Force two-norm initial, final = 0.239058 3.54847e-10 Force max component initial, final = 0.223923 6.50382e-11 Final line search alpha, max atom move = 0.5 3.25191e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0943 | 1.0943 | 1.0943 | 0.0 | 80.32 Neigh | 0.045136 | 0.045136 | 0.045136 | 0.0 | 3.31 Comm | 0.045162 | 0.045162 | 0.045162 | 0.0 | 3.31 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.06 Other | | 0.1769 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63058 ave 63058 max 63058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63058 Ave neighs/atom = 543.603 Neighbor list builds = 27 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 : 791677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791677 -16.666142 -16.666142 128.93251 9.983044 -7.3136744 384.12817 -16.666142 0 791700 -16.66786 -16.66786 -3.3596892 18.778486 6.1546025 -35.012156 -16.66786 0 791800 -16.668017 -16.668017 -1.1628514 0.51681289 -2.5013484 -1.5040187 -16.668017 0 791900 -16.668018 -16.668018 0.095141504 0.14301035 0.74606969 -0.60365553 -16.668018 0 792000 -16.668018 -16.668018 -0.016730888 -0.36684036 0.15252989 0.16411781 -16.668018 0 792100 -16.668018 -16.668018 0.0024283548 0.0017104086 0.0011521079 0.004422548 -16.668018 0 792200 -16.668018 -16.668018 0.0012888712 0.0012186258 0.0014011168 0.0012468709 -16.668018 0 792300 -16.668018 -16.668018 -1.6904224e-05 2.2738557e-07 -2.7152046e-05 -2.3788012e-05 -16.668018 0 792383 -16.668018 -16.668018 6.8902734e-10 9.2513279e-08 -2.3039767e-08 -6.740643e-08 -16.668018 0 Loop time of 1.47678 on 1 procs for 706 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6661415919 -16.6680182809 -16.6680182809 Force two-norm initial, final = 0.240581 5.57614e-10 Force max component initial, final = 0.226322 1.00919e-10 Final line search alpha, max atom move = 0.5 5.04597e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2512 | 1.2512 | 1.2512 | 0.0 | 84.73 Neigh | 0.032596 | 0.032596 | 0.032596 | 0.0 | 2.21 Comm | 0.04624 | 0.04624 | 0.04624 | 0.0 | 3.13 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.06 Other | | 0.1457 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62986 ave 62986 max 62986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62986 Ave neighs/atom = 542.983 Neighbor list builds = 27 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 : 792383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792383 -16.65413 -16.65413 120.29474 -0.68558308 -2.6238765 364.19367 -16.65413 0 792400 -16.6556 -16.6556 20.712694 -25.610997 34.833431 52.915647 -16.6556 0 792500 -16.655794 -16.655794 0.034849718 -0.1943688 0.11077366 0.1881443 -16.655794 0 792600 -16.655795 -16.655795 -0.30597828 -0.1366336 -0.51873607 -0.26256518 -16.655795 0 792700 -16.655795 -16.655795 -0.18338979 -0.52785329 0.21494403 -0.23726013 -16.655795 0 792800 -16.655795 -16.655795 0.01895752 -0.049455922 0.058364256 0.047964225 -16.655795 0 792900 -16.655795 -16.655795 -0.00036261797 0.0038078811 0.032800189 -0.037695924 -16.655795 0 793000 -16.655795 -16.655795 -0.0019255923 0.00011218871 -0.0045910694 -0.0012978962 -16.655795 0 793089 -16.655795 -16.655795 -1.9410653e-06 1.2783075e-06 -1.7048406e-05 9.9469029e-06 -16.655795 0 Loop time of 1.18424 on 1 procs for 706 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 = -16.6541296949 -16.6557951289 -16.6557951289 Force two-norm initial, final = 0.227729 3.33589e-07 Force max component initial, final = 0.21471 7.17981e-08 Final line search alpha, max atom move = 0.5 3.58991e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98702 | 0.98702 | 0.98702 | 0.0 | 83.35 Neigh | 0.027551 | 0.027551 | 0.027551 | 0.0 | 2.33 Comm | 0.043245 | 0.043245 | 0.043245 | 0.0 | 3.65 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.06 Other | | 0.1255 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 Neighbor list builds = 23 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793089 -16.643528 -16.643528 107.64949 -8.2966036 -0.71866299 331.96372 -16.643528 0 793100 -16.644643 -16.644643 2.1241081 -23.52178 11.536023 18.358081 -16.644643 0 793200 -16.644904 -16.644904 -1.0704871 -1.5194872 -1.3306125 -0.36136146 -16.644904 0 793300 -16.644904 -16.644904 -0.86202262 -0.41001403 -1.2386125 -0.93744137 -16.644904 0 793400 -16.644905 -16.644905 -0.40055071 -0.19256483 -0.29365131 -0.71543597 -16.644905 0 793500 -16.644905 -16.644905 -0.029646946 -0.054455838 -0.03831798 0.0038329815 -16.644905 0 793600 -16.644905 -16.644905 -0.00030598093 0.0022168117 4.1456449e-05 -0.0031762109 -16.644905 0 793700 -16.644905 -16.644905 -1.4867477e-05 -7.8739449e-06 -5.6790284e-05 2.0061798e-05 -16.644905 0 793800 -16.644905 -16.644905 1.8598936e-07 1.2260077e-07 1.3271664e-07 3.0265067e-07 -16.644905 0 793900 -16.644905 -16.644905 1.4704393e-10 3.7261979e-10 -1.10898e-10 1.7940999e-10 -16.644905 0 793911 -16.644905 -16.644905 -1.0239979e-09 -1.922244e-09 -5.6345402e-10 -5.8629573e-10 -16.644905 0 Loop time of 1.4337 on 1 procs for 822 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 = -16.6435279409 -16.64490496 -16.64490496 Force two-norm initial, final = 0.207347 1.38482e-12 Force max component initial, final = 0.195826 1.13467e-12 Final line search alpha, max atom move = 1 1.13467e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1995 | 1.1995 | 1.1995 | 0.0 | 83.66 Neigh | 0.028065 | 0.028065 | 0.028065 | 0.0 | 1.96 Comm | 0.050378 | 0.050378 | 0.050378 | 0.0 | 3.51 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.02 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.07 Other | | 0.1546 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 Neighbor list builds = 22 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 : 793911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793911 -16.646553 -16.646553 -15.421253 -4.5027361 4.5165153 -46.277538 -16.646553 0 794000 -16.646584 -16.646584 -0.018176963 0.58460293 -0.84835382 0.20922 -16.646584 0 794100 -16.646584 -16.646584 0.054785649 0.090973456 0.013762152 0.059621338 -16.646584 0 794200 -16.646584 -16.646584 0.014323112 0.054376689 -0.034672172 0.023264818 -16.646584 0 794300 -16.646584 -16.646584 0.00051570556 -0.00032197019 0.000819913 0.0010491739 -16.646584 0 794400 -16.646584 -16.646584 2.6431706e-05 0.00031917998 -8.4584908e-05 -0.00015529995 -16.646584 0 794500 -16.646584 -16.646584 9.9540723e-07 5.3520303e-07 -2.1791858e-07 2.6689373e-06 -16.646584 0 794600 -16.646584 -16.646584 2.3214451e-06 1.578859e-06 3.421225e-06 1.9642515e-06 -16.646584 0 794700 -16.646584 -16.646584 -2.7269487e-07 -3.1188712e-07 -2.4635612e-07 -2.5984138e-07 -16.646584 0 794800 -16.646584 -16.646584 2.7400294e-09 1.3231026e-09 3.0339305e-09 3.8630551e-09 -16.646584 0 794855 -16.646584 -16.646584 -3.0814151e-11 -6.8229197e-11 -4.7709023e-10 4.5287698e-10 -16.646584 0 Loop time of 1.67512 on 1 procs for 944 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 = -16.6465527711 -16.6465839671 -16.6465839671 Force two-norm initial, final = 0.0291028 5.52071e-13 Force max component initial, final = 0.0273146 2.81567e-13 Final line search alpha, max atom move = 1 2.81567e-13 Iterations, force evaluations = 944 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4285 | 1.4285 | 1.4285 | 0.0 | 85.28 Neigh | 0.0049589 | 0.0049589 | 0.0049589 | 0.0 | 0.30 Comm | 0.05925 | 0.05925 | 0.05925 | 0.0 | 3.54 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.02 Modify | 0.0010176 | 0.0010176 | 0.0010176 | 0.0 | 0.06 Other | | 0.1811 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794855 -16.636093 -16.636093 94.016517 -11.193021 1.4260818 291.81649 -16.636093 0 794900 -16.637126 -16.637126 -3.9150912 -2.8862904 -12.575522 3.7165391 -16.637126 0 795000 -16.637155 -16.637155 0.88842017 0.93616145 -0.46582987 2.1949289 -16.637155 0 795100 -16.637156 -16.637156 0.59405055 0.42297498 0.84089559 0.51828109 -16.637156 0 795200 -16.637157 -16.637157 0.46144489 0.30273381 0.70067718 0.38092369 -16.637157 0 795300 -16.637157 -16.637157 0.0023824841 0.0032987148 0.003570413 0.00027832457 -16.637157 0 795400 -16.637157 -16.637157 5.64366e-06 0.00018205957 -9.0897848e-05 -7.4230738e-05 -16.637157 0 795500 -16.637157 -16.637157 -1.0638624e-06 1.8586059e-06 -2.6062228e-06 -2.4439703e-06 -16.637157 0 795600 -16.637157 -16.637157 2.9627117e-10 -3.0240643e-09 1.2708006e-09 2.6420772e-09 -16.637157 0 795700 -16.637157 -16.637157 -5.1269939e-09 -4.4926053e-09 -1.9743908e-09 -8.9139855e-09 -16.637157 0 795752 -16.637157 -16.637157 -6.6363228e-11 2.2383589e-12 4.8585363e-11 -2.4991341e-10 -16.637157 0 Loop time of 1.61241 on 1 procs for 897 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 = -16.6360929935 -16.6371567038 -16.6371567038 Force two-norm initial, final = 0.182137 2.70014e-13 Force max component initial, final = 0.172224 1.47493e-13 Final line search alpha, max atom move = 1 1.47493e-13 Iterations, force evaluations = 897 1793 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3152 | 1.3152 | 1.3152 | 0.0 | 81.57 Neigh | 0.02184 | 0.02184 | 0.02184 | 0.0 | 1.35 Comm | 0.07309 | 0.07309 | 0.07309 | 0.0 | 4.53 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.02 Modify | 0.0010245 | 0.0010245 | 0.0010245 | 0.0 | 0.06 Other | | 0.201 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 17 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795752 -16.628388 -16.628388 78.564125 -14.775867 1.608982 248.85926 -16.628388 0 795800 -16.629148 -16.629148 -4.2042229 -1.9471664 -11.041772 0.37626995 -16.629148 0 795900 -16.62917 -16.62917 1.8708556 3.5805823 0.85133813 1.1806464 -16.62917 0 796000 -16.629171 -16.629171 0.029504732 -0.093632108 0.032454545 0.14969176 -16.629171 0 796100 -16.629171 -16.629171 0.0020134113 0.00079691166 0.0050154215 0.00022790077 -16.629171 0 796189 -16.629171 -16.629171 0.00057029366 -6.5457074e-05 0.0001081479 0.0016681902 -16.629171 0 Loop time of 0.832652 on 1 procs for 437 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6283877708 -16.6291707757 -16.6291707757 Force two-norm initial, final = 0.155406 9.89689e-07 Force max component initial, final = 0.146946 9.85026e-07 Final line search alpha, max atom move = 1 9.85026e-07 Iterations, force evaluations = 437 873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69332 | 0.69332 | 0.69332 | 0.0 | 83.27 Neigh | 0.024853 | 0.024853 | 0.024853 | 0.0 | 2.98 Comm | 0.029379 | 0.029379 | 0.029379 | 0.0 | 3.53 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.06 Other | | 0.08448 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 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 : 796189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796189 -16.622042 -16.622042 64.776695 -15.067658 2.6865023 206.71124 -16.622042 0 796200 -16.62248 -16.62248 -9.3953061 -8.7017349 -10.667233 -8.8169501 -16.62248 0 796300 -16.622587 -16.622587 0.42151495 0.99096445 1.6314206 -1.3578402 -16.622587 0 796400 -16.622587 -16.622587 -0.019478201 -0.056684488 -0.0038861033 0.0021359878 -16.622587 0 796500 -16.622587 -16.622587 0.0011318474 0.00092618418 0.000697209 0.0017721491 -16.622587 0 796600 -16.622587 -16.622587 -7.0923073e-05 -0.00028763761 0.00013791336 -6.3044969e-05 -16.622587 0 796700 -16.622587 -16.622587 -1.4083125e-06 -1.3739196e-06 -2.905802e-07 -2.5604376e-06 -16.622587 0 796800 -16.622587 -16.622587 -5.6142938e-09 1.3880435e-08 -3.9877281e-08 9.1539655e-09 -16.622587 0 796809 -16.622587 -16.622587 3.9770856e-08 3.8787129e-08 4.2438888e-08 3.8086551e-08 -16.622587 0 Loop time of 1.14134 on 1 procs for 620 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 = -16.6220415697 -16.6225873341 -16.6225873341 Force two-norm initial, final = 0.129111 5.00487e-11 Force max component initial, final = 0.122112 2.50786e-11 Final line search alpha, max atom move = 1 2.50786e-11 Iterations, force evaluations = 620 1239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94918 | 0.94918 | 0.94918 | 0.0 | 83.16 Neigh | 0.031261 | 0.031261 | 0.031261 | 0.0 | 2.74 Comm | 0.040349 | 0.040349 | 0.040349 | 0.0 | 3.54 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.06 Other | | 0.1197 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 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 : 796809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796809 -16.616988 -16.616988 51.564743 -12.878098 2.1387056 165.43362 -16.616988 0 796900 -16.617341 -16.617341 0.5356925 0.98697848 0.79902268 -0.17892366 -16.617341 0 797000 -16.617342 -16.617342 0.082126014 0.31257482 0.068691435 -0.13488822 -16.617342 0 797100 -16.617342 -16.617342 0.13974791 0.1707415 0.21512747 0.033374761 -16.617342 0 797200 -16.617342 -16.617342 0.0078474166 0.015858172 0.0068444498 0.00083962809 -16.617342 0 797300 -16.617342 -16.617342 -0.0019113755 -0.0049099907 0.0050731442 -0.0058972801 -16.617342 0 797400 -16.617342 -16.617342 -0.00017149148 -0.00016411683 -0.0002502515 -0.00010010609 -16.617342 0 797500 -16.617342 -16.617342 6.7717391e-07 4.6250732e-06 -1.3321688e-05 1.0728136e-05 -16.617342 0 797506 -16.617342 -16.617342 -1.443331e-05 -1.0598348e-05 -1.5246937e-05 -1.7454646e-05 -16.617342 0 Loop time of 1.19514 on 1 procs for 697 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6169884157 -16.6173421762 -16.6173421762 Force two-norm initial, final = 0.103296 1.64594e-08 Force max component initial, final = 0.0977646 1.0315e-08 Final line search alpha, max atom move = 1 1.0315e-08 Iterations, force evaluations = 697 1393 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0006 | 1.0006 | 1.0006 | 0.0 | 83.72 Neigh | 0.0092709 | 0.0092709 | 0.0092709 | 0.0 | 0.78 Comm | 0.045727 | 0.045727 | 0.045727 | 0.0 | 3.83 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.07 Other | | 0.1385 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797506 -16.613173 -16.613173 37.147193 -12.813736 0.8832696 123.37204 -16.613173 0 797600 -16.613376 -16.613376 -0.41731937 -1.5620496 -0.06012514 0.37021667 -16.613376 0 797700 -16.613376 -16.613376 0.078479185 0.10304524 0.054245131 0.078147185 -16.613376 0 797800 -16.613376 -16.613376 -0.002854776 -0.00030063824 -0.0035983625 -0.0046653273 -16.613376 0 797893 -16.613376 -16.613376 -5.9028629e-06 -2.3927749e-05 -2.1191243e-05 2.7410404e-05 -16.613376 0 Loop time of 1.04006 on 1 procs for 387 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 = -16.6131731466 -16.6133761504 -16.6133761504 Force two-norm initial, final = 0.0772443 1.82069e-07 Force max component initial, final = 0.0729305 4.42712e-08 Final line search alpha, max atom move = 0.5 2.21356e-08 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85071 | 0.85071 | 0.85071 | 0.0 | 81.79 Neigh | 0.008404 | 0.008404 | 0.008404 | 0.0 | 0.81 Comm | 0.035945 | 0.035945 | 0.035945 | 0.0 | 3.46 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.04 Other | | 0.1445 | | | 13.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 797893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797893 -16.610537 -16.610537 25.907216 -8.1962696 0.10055404 85.817363 -16.610537 0 797900 -16.610602 -16.610602 14.561304 15.4644 11.879891 16.339622 -16.610602 0 798000 -16.610636 -16.610636 -0.56109376 -0.69217827 -0.46001992 -0.53108311 -16.610636 0 798100 -16.610636 -16.610636 -0.04466675 -0.17660727 -0.023273688 0.06588071 -16.610636 0 798200 -16.610636 -16.610636 -0.020995748 -0.0208994 -0.0090068096 -0.033081033 -16.610636 0 798300 -16.610636 -16.610636 -6.1708743e-05 -0.00033103803 -0.00024552339 0.00039143518 -16.610636 0 798323 -16.610636 -16.610636 -0.00042747382 -0.0021551533 0.0024158959 -0.001543164 -16.610636 0 Loop time of 0.912827 on 1 procs for 430 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6105373765 -16.6106356723 -16.6106356723 Force two-norm initial, final = 0.0536297 2.15511e-06 Force max component initial, final = 0.050742 1.42868e-06 Final line search alpha, max atom move = 1 1.42868e-06 Iterations, force evaluations = 430 859 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80223 | 0.80223 | 0.80223 | 0.0 | 87.88 Neigh | 0.0049095 | 0.0049095 | 0.0049095 | 0.0 | 0.54 Comm | 0.024149 | 0.024149 | 0.024149 | 0.0 | 2.65 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.05 Other | | 0.08093 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62986 ave 62986 max 62986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62986 Ave neighs/atom = 542.983 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 : 798323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798323 -16.609041 -16.609041 14.545169 -4.6875063 0.59284527 47.730169 -16.609041 0 798400 -16.609072 -16.609072 0.22388083 0.15987734 -0.10476843 0.61653359 -16.609072 0 798500 -16.609072 -16.609072 0.012243601 0.028831402 0.061051882 -0.05315248 -16.609072 0 798600 -16.609072 -16.609072 0.019723423 0.016090827 0.028523315 0.014556128 -16.609072 0 798691 -16.609072 -16.609072 2.0090922e-05 5.8131465e-07 4.8505101e-05 1.118635e-05 -16.609072 0 Loop time of 0.680161 on 1 procs for 368 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6090407238 -16.6090723677 -16.6090723677 Force two-norm initial, final = 0.0298766 5.92692e-07 Force max component initial, final = 0.0282265 1.26821e-07 Final line search alpha, max atom move = 0.5 6.34104e-08 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56687 | 0.56687 | 0.56687 | 0.0 | 83.34 Neigh | 0.032869 | 0.032869 | 0.032869 | 0.0 | 4.83 Comm | 0.020573 | 0.020573 | 0.020573 | 0.0 | 3.02 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.01 Modify | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.06 Other | | 0.0594 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 798691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798691 -16.608671 -16.608671 4.9617747 1.0692736 0.99197448 12.824076 -16.608671 0 798700 -16.608673 -16.608673 -0.43298732 -0.82541579 -0.72273338 0.24918721 -16.608673 0 798800 -16.608673 -16.608673 -0.07803108 0.00097777457 -0.16483213 -0.070238888 -16.608673 0 798900 -16.608673 -16.608673 -0.056426824 -0.011979976 -0.13922391 -0.018076588 -16.608673 0 799000 -16.608673 -16.608673 -0.011381834 -0.026162908 0.0040511002 -0.012033693 -16.608673 0 799100 -16.608673 -16.608673 0.00090908354 0.0012162088 0.00070631838 0.00080472339 -16.608673 0 799200 -16.608673 -16.608673 0.0001679235 0.00029542648 3.1242553e-05 0.00017710147 -16.608673 0 799300 -16.608673 -16.608673 2.0938674e-05 -3.2562169e-05 8.1955536e-05 1.3422655e-05 -16.608673 0 799397 -16.608673 -16.608673 -5.1610319e-09 2.739653e-07 -9.0956756e-08 -1.9849164e-07 -16.608673 0 Loop time of 1.27275 on 1 procs for 706 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 = -16.6086707466 -16.6086729891 -16.6086729891 Force two-norm initial, final = 0.00801672 5.56427e-09 Force max component initial, final = 0.00758456 1.19935e-09 Final line search alpha, max atom move = 0.5 5.99677e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0394 | 1.0394 | 1.0394 | 0.0 | 81.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068712 | 0.068712 | 0.068712 | 0.0 | 5.40 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.06 Other | | 0.1638 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 799397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799397 -16.609423 -16.609423 -6.8112822 2.1604926 -0.72022476 -21.874115 -16.609423 0 799400 -16.609425 -16.609425 5.8764808 -15.829476 -0.59302385 34.051942 -16.609425 0 799500 -16.60943 -16.60943 0.027234244 0.13171691 -0.14933472 0.099320541 -16.60943 0 799588 -16.60943 -16.60943 -0.00082875535 -0.00072495082 -0.0001198811 -0.0016414341 -16.60943 0 Loop time of 0.340414 on 1 procs for 191 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 = -16.6094229777 -16.6094300703 -16.6094300703 Force two-norm initial, final = 0.0137241 1.06868e-06 Force max component initial, final = 0.0129374 9.70823e-07 Final line search alpha, max atom move = 1 9.70823e-07 Iterations, force evaluations = 191 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28948 | 0.28948 | 0.28948 | 0.0 | 85.04 Neigh | 0.0019648 | 0.0019648 | 0.0019648 | 0.0 | 0.58 Comm | 0.012205 | 0.012205 | 0.012205 | 0.0 | 3.59 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.07 Other | | 0.03648 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799588 -16.611297 -16.611297 -17.639853 5.0854686 -0.84196886 -57.16306 -16.611297 0 799600 -16.611334 -16.611334 -4.4369485 -0.29661003 -4.8311044 -8.1831311 -16.611334 0 799700 -16.611343 -16.611343 -1.2373003 -1.8060651 -0.43710774 -1.4687282 -16.611343 0 799800 -16.611343 -16.611343 0.18422593 0.34177868 0.21168628 -0.00078716771 -16.611343 0 799900 -16.611343 -16.611343 0.048461649 0.071121907 -0.18445602 0.25871906 -16.611343 0 800000 -16.611343 -16.611343 0.0015315685 -0.0032843077 0.0017427424 0.0061362709 -16.611343 0 800100 -16.611343 -16.611343 -0.00044068814 -0.00079697351 0.00025406757 -0.00077915848 -16.611343 0 800190 -16.611343 -16.611343 -0.00050492314 -0.00099875535 -0.00017058246 -0.00034543161 -16.611343 0 Loop time of 0.893805 on 1 procs for 602 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6112965367 -16.6113431823 -16.6113431823 Force two-norm initial, final = 0.0356853 6.54791e-07 Force max component initial, final = 0.0338075 5.90613e-07 Final line search alpha, max atom move = 1 5.90613e-07 Iterations, force evaluations = 602 1203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76078 | 0.76078 | 0.76078 | 0.0 | 85.12 Neigh | 0.0039742 | 0.0039742 | 0.0039742 | 0.0 | 0.44 Comm | 0.033149 | 0.033149 | 0.033149 | 0.0 | 3.71 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.07 Other | | 0.09516 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800190 -16.614323 -16.614323 -28.133412 7.1715498 -0.71629013 -90.855495 -16.614323 0 800200 -16.614413 -16.614413 4.1987322 -45.149821 15.593335 42.152683 -16.614413 0 800300 -16.614443 -16.614443 -0.43082122 -0.56267678 -0.15698599 -0.57280087 -16.614443 0 800400 -16.614443 -16.614443 -0.14300037 -0.11592897 -0.31392994 0.00085780776 -16.614443 0 800494 -16.614443 -16.614443 0.00043984969 0.0004035203 -0.00038379437 0.0012998231 -16.614443 0 Loop time of 0.488494 on 1 procs for 304 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6143226891 -16.6144429318 -16.6144429318 Force two-norm initial, final = 0.0566826 1.23773e-06 Force max component initial, final = 0.0537277 7.68652e-07 Final line search alpha, max atom move = 1 7.68652e-07 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40219 | 0.40219 | 0.40219 | 0.0 | 82.33 Neigh | 0.015348 | 0.015348 | 0.015348 | 0.0 | 3.14 Comm | 0.018574 | 0.018574 | 0.018574 | 0.0 | 3.80 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.06 Other | | 0.052 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 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 : 800494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800494 -16.61855 -16.61855 -38.610729 10.111891 -1.9119511 -124.03213 -16.61855 0 800500 -16.618701 -16.618701 -38.371103 -30.638577 -54.857702 -29.617031 -16.618701 0 800600 -16.618777 -16.618777 3.4119736 0.050602605 4.9457785 5.2395396 -16.618777 0 800700 -16.618778 -16.618778 -0.519589 -0.14288389 -0.2752987 -1.1405844 -16.618778 0 800800 -16.618778 -16.618778 -0.29637763 -0.042854553 -0.59593755 -0.25034078 -16.618778 0 800900 -16.618779 -16.618779 0.0010961881 0.0018591676 0.0069289453 -0.0054995486 -16.618779 0 801000 -16.618779 -16.618779 6.4078713e-06 2.7524374e-05 -2.3510377e-05 1.5209617e-05 -16.618779 0 801100 -16.618779 -16.618779 -6.8846928e-09 -2.0341784e-08 1.2398628e-08 -1.2710923e-08 -16.618779 0 801146 -16.618779 -16.618779 -1.5185656e-09 2.8603376e-09 -6.3556811e-09 -1.0603533e-09 -16.618779 0 Loop time of 1.009 on 1 procs for 652 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6185497039 -16.6187785008 -16.6187785008 Force two-norm initial, final = 0.0774208 4.36334e-12 Force max component initial, final = 0.0733331 3.75689e-12 Final line search alpha, max atom move = 1 3.75689e-12 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83999 | 0.83999 | 0.83999 | 0.0 | 83.25 Neigh | 0.023032 | 0.023032 | 0.023032 | 0.0 | 2.28 Comm | 0.038216 | 0.038216 | 0.038216 | 0.0 | 3.79 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.07 Other | | 0.1069 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62891 ave 62891 max 62891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62891 Ave neighs/atom = 542.164 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 : 801146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801146 -16.624037 -16.624037 -48.432387 12.100696 -1.7090296 -155.68883 -16.624037 0 801200 -16.6244 -16.6244 -2.2634209 -0.043352566 -4.0647369 -2.6821732 -16.6244 0 801300 -16.624408 -16.624408 -0.019460525 -0.026725584 -0.05640974 0.024753748 -16.624408 0 801400 -16.624408 -16.624408 -0.057309965 -0.031898734 -0.044931614 -0.095099548 -16.624408 0 801415 -16.624408 -16.624408 0.0004996571 -0.00057538096 0.0011559177 0.00091843454 -16.624408 0 Loop time of 0.424477 on 1 procs for 269 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6240370091 -16.6244082407 -16.6244082407 Force two-norm initial, final = 0.097237 2.53812e-06 Force max component initial, final = 0.0920262 6.83054e-07 Final line search alpha, max atom move = 1 6.83054e-07 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34415 | 0.34415 | 0.34415 | 0.0 | 81.08 Neigh | 0.01967 | 0.01967 | 0.01967 | 0.0 | 4.63 Comm | 0.016372 | 0.016372 | 0.016372 | 0.0 | 3.86 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.06 Other | | 0.04393 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62868 ave 62868 max 62868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62868 Ave neighs/atom = 541.966 Neighbor list builds = 15 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 : 801415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801415 -16.630844 -16.630844 -59.854002 11.658839 -2.5459757 -188.67487 -16.630844 0 801500 -16.631394 -16.631394 -2.3659935 3.709453 -12.770439 1.9630055 -16.631394 0 801600 -16.631397 -16.631397 0.27024061 0.39235135 0.33800692 0.080363572 -16.631397 0 801700 -16.631397 -16.631397 0.088679731 0.14341754 0.0071595332 0.11546212 -16.631397 0 801800 -16.631397 -16.631397 0.00022206001 0.005300926 -0.005293685 0.00065893902 -16.631397 0 801900 -16.631397 -16.631397 -0.00018175165 -0.00015307096 -0.00039329837 1.1143701e-06 -16.631397 0 802000 -16.631397 -16.631397 2.4715788e-06 0.00016195842 -7.2769291e-05 -8.1774393e-05 -16.631397 0 802100 -16.631397 -16.631397 2.2053644e-06 2.0091201e-06 4.3532071e-06 2.53766e-07 -16.631397 0 802121 -16.631397 -16.631397 -9.6343064e-09 9.5892194e-08 -4.8843506e-08 -7.5951608e-08 -16.631397 0 Loop time of 1.10153 on 1 procs for 706 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6308439837 -16.6313969235 -16.6313969235 Force two-norm initial, final = 0.117712 7.33057e-10 Force max component initial, final = 0.111488 1.88057e-10 Final line search alpha, max atom move = 0.5 9.40284e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93112 | 0.93112 | 0.93112 | 0.0 | 84.53 Neigh | 0.01952 | 0.01952 | 0.01952 | 0.0 | 1.77 Comm | 0.039199 | 0.039199 | 0.039199 | 0.0 | 3.56 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.06 Other | | 0.1108 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62916 ave 62916 max 62916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62916 Ave neighs/atom = 542.379 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 : 802121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802121 -16.639031 -16.639031 -70.052817 11.375488 -2.128519 -219.40542 -16.639031 0 802200 -16.639793 -16.639793 -1.6983533 -0.81379873 -2.38714 -1.8941213 -16.639793 0 802300 -16.639797 -16.639797 -0.021290532 -0.025079578 -0.042622553 0.003830536 -16.639797 0 802400 -16.639797 -16.639797 -0.0077799347 -0.018623102 0.017292477 -0.022009179 -16.639797 0 802500 -16.639797 -16.639797 -8.6644163e-05 0.00055980613 -0.0012176239 0.0003978853 -16.639797 0 802552 -16.639797 -16.639797 -5.5246754e-05 -3.1978362e-05 -8.4671063e-05 -4.9090837e-05 -16.639797 0 Loop time of 0.727455 on 1 procs for 431 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 = -16.6390312982 -16.6397973877 -16.6397973877 Force two-norm initial, final = 0.13689 9.93937e-08 Force max component initial, final = 0.129595 4.99918e-08 Final line search alpha, max atom move = 1 4.99918e-08 Iterations, force evaluations = 431 861 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58319 | 0.58319 | 0.58319 | 0.0 | 80.17 Neigh | 0.027874 | 0.027874 | 0.027874 | 0.0 | 3.83 Comm | 0.025284 | 0.025284 | 0.025284 | 0.0 | 3.48 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.06 Other | | 0.09057 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62892 ave 62892 max 62892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62892 Ave neighs/atom = 542.172 Neighbor list builds = 23 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 : 802552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802552 -16.648632 -16.648632 -80.604219 8.5734227 -2.027476 -248.35861 -16.648632 0 802600 -16.64959 -16.64959 -7.7605983 -9.6107767 -12.355539 -1.3154795 -16.64959 0 802700 -16.649636 -16.649636 -0.18161141 -1.4800041 2.6840826 -1.7489127 -16.649636 0 802800 -16.649636 -16.649636 -0.065562109 0.62199253 -0.020549873 -0.79812899 -16.649636 0 802900 -16.649636 -16.649636 0.02655425 0.054508911 -0.0056180315 0.030771869 -16.649636 0 803000 -16.649636 -16.649636 0.0046450098 -1.342596e-05 0.0021173195 0.011831136 -16.649636 0 803100 -16.649636 -16.649636 0.0018376915 0.0034866387 0.0026300207 -0.00060358502 -16.649636 0 803200 -16.649636 -16.649636 -0.00060479712 0.00039479171 -0.00015914613 -0.0020500369 -16.649636 0 803238 -16.649636 -16.649636 -0.00016329638 -0.00038316194 -0.00032408584 0.00021735862 -16.649636 0 Loop time of 1.16617 on 1 procs for 686 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6486320017 -16.6496360758 -16.6496360758 Force two-norm initial, final = 0.154947 3.27734e-07 Force max component initial, final = 0.146629 2.26081e-07 Final line search alpha, max atom move = 1 2.26081e-07 Iterations, force evaluations = 686 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97689 | 0.97689 | 0.97689 | 0.0 | 83.77 Neigh | 0.034242 | 0.034242 | 0.034242 | 0.0 | 2.94 Comm | 0.040104 | 0.040104 | 0.040104 | 0.0 | 3.44 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.06 Other | | 0.1141 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62978 ave 62978 max 62978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62978 Ave neighs/atom = 542.914 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803238 -16.659628 -16.659628 -88.739684 6.0862533 0.2977469 -272.60305 -16.659628 0 803300 -16.660828 -16.660828 -3.1477292 -1.4400186 -2.1241681 -5.8790009 -16.660828 0 803400 -16.660867 -16.660867 0.036611897 0.42099699 -0.28318504 -0.027976263 -16.660867 0 803500 -16.660867 -16.660867 0.017035189 0.04460534 0.016301884 -0.0098016567 -16.660867 0 803600 -16.660867 -16.660867 0.00052035231 -0.0028826277 -0.0021614785 0.0066051631 -16.660867 0 803684 -16.660867 -16.660867 2.1781457e-05 0.00014737719 3.5728295e-05 -0.00011776111 -16.660867 0 Loop time of 0.750404 on 1 procs for 446 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6596279589 -16.6608671078 -16.6608671078 Force two-norm initial, final = 0.17019 4.01523e-07 Force max component initial, final = 0.160859 8.69078e-08 Final line search alpha, max atom move = 0.5 4.34539e-08 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6175 | 0.6175 | 0.6175 | 0.0 | 82.29 Neigh | 0.037496 | 0.037496 | 0.037496 | 0.0 | 5.00 Comm | 0.026339 | 0.026339 | 0.026339 | 0.0 | 3.51 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.06 Other | | 0.06854 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803684 -16.671816 -16.671816 -97.385304 -1.4932292 0.8989562 -291.56164 -16.671816 0 803700 -16.67307 -16.67307 -10.62279 19.242799 -16.713969 -34.3972 -16.67307 0 803800 -16.673263 -16.673263 0.38554658 0.039825419 0.32498527 0.79182907 -16.673263 0 803900 -16.673264 -16.673264 -0.13653795 -0.07854296 -0.18450195 -0.14656894 -16.673264 0 804000 -16.673264 -16.673264 -0.037756046 -0.025057011 -0.08029487 -0.0079162574 -16.673264 0 804100 -16.673264 -16.673264 0.0023526781 0.0010736482 0.0024918634 0.0034925227 -16.673264 0 804200 -16.673264 -16.673264 -1.0458729e-05 -0.00014401773 0.00013344274 -2.0801202e-05 -16.673264 0 804300 -16.673264 -16.673264 -1.2161238e-06 -2.0850404e-06 -1.5421654e-06 -2.1165602e-08 -16.673264 0 804378 -16.673264 -16.673264 2.1514122e-07 2.4169441e-07 1.6021462e-07 2.4351463e-07 -16.673264 0 Loop time of 1.13924 on 1 procs for 694 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6718157016 -16.6732639486 -16.6732639486 Force two-norm initial, final = 0.182104 2.23999e-10 Force max component initial, final = 0.171949 1.43621e-10 Final line search alpha, max atom move = 1 1.43621e-10 Iterations, force evaluations = 694 1387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96203 | 0.96203 | 0.96203 | 0.0 | 84.44 Neigh | 0.020607 | 0.020607 | 0.020607 | 0.0 | 1.81 Comm | 0.040564 | 0.040564 | 0.040564 | 0.0 | 3.56 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.06 Other | | 0.1152 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 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 : 804378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804378 -16.684787 -16.684787 -100.4352 -10.55012 5.8828085 -296.63828 -16.684787 0 804400 -16.686185 -16.686185 -9.5427647 7.4759099 -26.391103 -9.7131006 -16.686185 0 804500 -16.686318 -16.686318 -2.1225232 -5.5974799 0.23831943 -1.0084091 -16.686318 0 804600 -16.68632 -16.68632 -0.28758521 -0.34447636 0.078781307 -0.59706058 -16.68632 0 804700 -16.68632 -16.68632 -0.20644027 -0.24566713 -0.24460175 -0.12905193 -16.68632 0 804800 -16.68632 -16.68632 -0.0071811453 -0.018499977 0.041536218 -0.044579676 -16.68632 0 804900 -16.68632 -16.68632 0.041916706 0.047073079 0.044472848 0.034204191 -16.68632 0 804909 -16.68632 -16.68632 0.0060899974 0.0058569374 0.0057958689 0.0066171859 -16.68632 0 Loop time of 0.911529 on 1 procs for 531 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6847874455 -16.6863198999 -16.6863198999 Force two-norm initial, final = 0.185693 7.21053e-06 Force max component initial, final = 0.174838 3.90044e-06 Final line search alpha, max atom move = 1 3.90044e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7611 | 0.7611 | 0.7611 | 0.0 | 83.50 Neigh | 0.01193 | 0.01193 | 0.01193 | 0.0 | 1.31 Comm | 0.047892 | 0.047892 | 0.047892 | 0.0 | 5.25 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.06 Other | | 0.08988 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63114 ave 63114 max 63114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63114 Ave neighs/atom = 544.086 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 : 804909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804909 -16.697701 -16.697701 -97.970754 -22.563067 12.561728 -283.91092 -16.697701 0 805000 -16.699124 -16.699124 -1.8711001 0.1931626 -0.5102196 -5.2962432 -16.699124 0 805100 -16.69913 -16.69913 0.75154297 0.28913216 -0.47842641 2.4439232 -16.69913 0 805200 -16.69913 -16.69913 0.0013234551 0.039110356 0.026737353 -0.061877344 -16.69913 0 805300 -16.69913 -16.69913 -0.00066471877 -0.0033134664 0.0020213656 -0.00070205549 -16.69913 0 805400 -16.69913 -16.69913 -0.00051505167 -0.0010554071 -0.00080851573 0.00031876783 -16.69913 0 805500 -16.69913 -16.69913 0.00020347278 0.00031949281 -0.00036562668 0.0006565522 -16.69913 0 805600 -16.69913 -16.69913 0.00057343212 0.00073732539 0.00036819565 0.00061477533 -16.69913 0 805615 -16.69913 -16.69913 7.7317133e-07 -3.6158548e-07 1.1409977e-05 -8.7288777e-06 -16.69913 0 Loop time of 1.19861 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 = -16.6977007667 -16.6991301636 -16.6991301636 Force two-norm initial, final = 0.178486 1.58677e-07 Force max component initial, final = 0.167237 2.87852e-08 Final line search alpha, max atom move = 0.5 1.43926e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98831 | 0.98831 | 0.98831 | 0.0 | 82.45 Neigh | 0.037992 | 0.037992 | 0.037992 | 0.0 | 3.17 Comm | 0.054207 | 0.054207 | 0.054207 | 0.0 | 4.52 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.06 Other | | 0.1172 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805615 -16.709264 -16.709264 -86.802263 -37.175951 23.230888 -246.46173 -16.709264 0 805700 -16.710321 -16.710321 -1.8436838 1.9214271 11.750759 -19.203237 -16.710321 0 805800 -16.710334 -16.710334 -0.46188222 -2.2406746 0.29759295 0.55743499 -16.710334 0 805900 -16.710334 -16.710334 -0.18353701 -0.5550482 0.56234516 -0.55790799 -16.710334 0 806000 -16.710335 -16.710335 -0.24206354 0.094544892 -0.51654918 -0.30418632 -16.710335 0 806100 -16.710335 -16.710335 -0.002744109 -0.0034581361 -0.0030157172 -0.0017584737 -16.710335 0 806200 -16.710335 -16.710335 -3.2347606e-05 4.7333165e-05 -8.8751068e-05 -5.5624914e-05 -16.710335 0 806274 -16.710335 -16.710335 -6.8103099e-06 -1.5996254e-06 -3.7257493e-06 -1.5105555e-05 -16.710335 0 Loop time of 1.59471 on 1 procs for 659 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 = -16.7092640837 -16.7103346338 -16.7103346338 Force two-norm initial, final = 0.156639 9.42396e-09 Force max component initial, final = 0.145097 8.89388e-09 Final line search alpha, max atom move = 1 8.89388e-09 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3742 | 1.3742 | 1.3742 | 0.0 | 86.17 Neigh | 0.017146 | 0.017146 | 0.017146 | 0.0 | 1.08 Comm | 0.051836 | 0.051836 | 0.051836 | 0.0 | 3.25 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.04 Other | | 0.1507 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 Neighbor list builds = 15 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 : 806274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806274 -16.717799 -16.717799 -62.124023 -49.781888 37.797014 -174.3872 -16.717799 0 806300 -16.718292 -16.718292 -34.064088 -23.375074 -47.087126 -31.730066 -16.718292 0 806400 -16.71834 -16.71834 -1.9775681 -0.86095071 -1.3192135 -3.7525401 -16.71834 0 806500 -16.71834 -16.71834 -0.22675688 -0.17330757 -0.39509397 -0.11186912 -16.71834 0 806600 -16.71834 -16.71834 0.089051901 0.061908562 0.053460775 0.15178637 -16.71834 0 806700 -16.71834 -16.71834 -0.0021075089 -0.0038309587 0.0013959373 -0.0038875052 -16.71834 0 Loop time of 0.656871 on 1 procs for 426 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7177990909 -16.7183402954 -16.7183402954 Force two-norm initial, final = 0.115617 3.84429e-06 Force max component initial, final = 0.102618 2.28779e-06 Final line search alpha, max atom move = 1 2.28779e-06 Iterations, force evaluations = 426 851 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54439 | 0.54439 | 0.54439 | 0.0 | 82.88 Neigh | 0.01946 | 0.01946 | 0.01946 | 0.0 | 2.96 Comm | 0.024488 | 0.024488 | 0.024488 | 0.0 | 3.73 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.06 Other | | 0.06803 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806700 -16.721907 -16.721907 -33.173249 -63.497496 50.400456 -86.422707 -16.721907 0 806800 -16.722029 -16.722029 0.43661564 -1.5026302 -0.12180798 2.9342851 -16.722029 0 806900 -16.722029 -16.722029 -0.041162373 -0.11123768 -0.15582781 0.14357837 -16.722029 0 807000 -16.722029 -16.722029 0.12364868 0.039424237 0.036441463 0.29508034 -16.722029 0 807100 -16.722029 -16.722029 -0.0021075105 0.001019121 0.00074473727 -0.0080863897 -16.722029 0 807200 -16.722029 -16.722029 -0.00022465604 -0.00030063498 -0.00033302687 -4.0306271e-05 -16.722029 0 807300 -16.722029 -16.722029 3.0861164e-05 2.2946237e-05 2.6745252e-05 4.2892004e-05 -16.722029 0 807400 -16.722029 -16.722029 -1.1802808e-06 -2.4918757e-07 8.489446e-07 -4.1405995e-06 -16.722029 0 807451 -16.722029 -16.722029 -1.3944958e-09 9.8493488e-09 -1.2119902e-08 -1.912934e-09 -16.722029 0 Loop time of 1.22481 on 1 procs for 751 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 = -16.7219065054 -16.7220288761 -16.7220288761 Force two-norm initial, final = 0.0720328 2.64516e-11 Force max component initial, final = 0.0508393 7.12721e-12 Final line search alpha, max atom move = 0.5 3.56361e-12 Iterations, force evaluations = 751 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0295 | 1.0295 | 1.0295 | 0.0 | 84.05 Neigh | 0.0077348 | 0.0077348 | 0.0077348 | 0.0 | 0.63 Comm | 0.058865 | 0.058865 | 0.058865 | 0.0 | 4.81 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.06 Other | | 0.1278 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807451 -16.721328 -16.721328 5.7068615 -63.770231 62.842753 18.048062 -16.721328 0 807500 -16.721341 -16.721341 0.64562003 1.4748126 1.1692151 -0.70716759 -16.721341 0 807600 -16.721342 -16.721342 0.081407902 0.22681309 0.085985771 -0.068575152 -16.721342 0 807700 -16.721342 -16.721342 0.027178704 0.029101298 -0.0029334066 0.055368219 -16.721342 0 807800 -16.721342 -16.721342 0.0027961227 -0.0021853637 0.0005637616 0.01000997 -16.721342 0 807900 -16.721342 -16.721342 -0.00013506358 0.00016304938 -0.00023297521 -0.00033526491 -16.721342 0 808000 -16.721342 -16.721342 -1.5905635e-05 3.2455165e-05 7.9954489e-05 -0.00016012656 -16.721342 0 808100 -16.721342 -16.721342 -3.7779047e-06 -2.46003e-06 -9.9502279e-07 -7.8786614e-06 -16.721342 0 808163 -16.721342 -16.721342 -7.2348806e-09 -9.5781633e-09 1.1898242e-08 -2.402472e-08 -16.721342 0 Loop time of 1.08644 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 = -16.7213283975 -16.7213416868 -16.7213416868 Force two-norm initial, final = 0.0538653 5.78582e-10 Force max component initial, final = 0.0375079 1.36854e-10 Final line search alpha, max atom move = 0.5 6.84272e-11 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92736 | 0.92736 | 0.92736 | 0.0 | 85.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039992 | 0.039992 | 0.039992 | 0.0 | 3.68 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.07 Other | | 0.1181 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63218 ave 63218 max 63218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63218 Ave neighs/atom = 544.983 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 : 808163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808163 -16.717147 -16.717147 34.577005 -62.071143 67.757706 98.044453 -16.717147 0 808200 -16.717298 -16.717298 -1.0104027 3.5801373 -10.776339 4.1649938 -16.717298 0 808300 -16.717305 -16.717305 -0.0078951996 0.0325544 0.046341009 -0.10258101 -16.717305 0 808400 -16.717305 -16.717305 0.00017620368 -0.0016686364 0.010916762 -0.0087195144 -16.717305 0 808500 -16.717305 -16.717305 0.00019087306 0.00024399126 0.0002295656 9.9062324e-05 -16.717305 0 808600 -16.717305 -16.717305 4.1679756e-06 7.9285175e-06 -5.6708051e-07 5.1424898e-06 -16.717305 0 808700 -16.717305 -16.717305 1.0336314e-07 -1.9290207e-06 3.4949939e-06 -1.2558838e-06 -16.717305 0 808800 -16.717305 -16.717305 8.5113869e-07 -1.0085675e-06 1.07921e-06 2.4827736e-06 -16.717305 0 808869 -16.717305 -16.717305 4.9618348e-10 5.9305181e-09 -2.2698548e-09 -2.1721129e-09 -16.717305 0 Loop time of 1.08394 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7171471131 -16.7173049268 -16.7173049268 Force two-norm initial, final = 0.0819901 8.90639e-11 Force max component initial, final = 0.0576685 1.52023e-11 Final line search alpha, max atom move = 0.5 7.60115e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9169 | 0.9169 | 0.9169 | 0.0 | 84.59 Neigh | 0.0096042 | 0.0096042 | 0.0096042 | 0.0 | 0.89 Comm | 0.040022 | 0.040022 | 0.040022 | 0.0 | 3.69 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.07 Other | | 0.1165 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 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 : 808869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808869 -16.711058 -16.711058 52.862581 -54.959343 66.774996 146.77209 -16.711058 0 808900 -16.711367 -16.711367 2.3421086 2.1707317 2.5215184 2.3340757 -16.711367 0 809000 -16.711387 -16.711387 0.72033993 0.35114837 0.43974206 1.3701294 -16.711387 0 809100 -16.711388 -16.711388 0.32274218 0.39025737 0.44188754 0.13608164 -16.711388 0 809200 -16.711388 -16.711388 0.03831644 -0.0012028275 -0.017810218 0.13396237 -16.711388 0 809300 -16.711388 -16.711388 -0.00075564631 -0.0058753611 -0.0033286043 0.0069370265 -16.711388 0 809400 -16.711388 -16.711388 -3.2013429e-05 -0.00054972787 0.00047473458 -2.1047003e-05 -16.711388 0 809500 -16.711388 -16.711388 -7.0928973e-05 3.5733298e-05 -0.00019737151 -5.1148707e-05 -16.711388 0 809571 -16.711388 -16.711388 -5.3581615e-07 -2.3885712e-07 -1.2175062e-06 -1.5108516e-07 -16.711388 0 Loop time of 1.05217 on 1 procs for 702 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7110583589 -16.7113875926 -16.7113875926 Force two-norm initial, final = 0.105292 1.7109e-09 Force max component initial, final = 0.0863427 7.16303e-10 Final line search alpha, max atom move = 1 7.16303e-10 Iterations, force evaluations = 702 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88996 | 0.88996 | 0.88996 | 0.0 | 84.58 Neigh | 0.0096812 | 0.0096812 | 0.0096812 | 0.0 | 0.92 Comm | 0.039057 | 0.039057 | 0.039057 | 0.0 | 3.71 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.02 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.06 Other | | 0.1126 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809571 -16.704516 -16.704516 58.299589 -46.809122 59.635914 162.07198 -16.704516 0 809600 -16.704879 -16.704879 -10.685575 16.719873 -33.919887 -14.856712 -16.704879 0 809700 -16.704908 -16.704908 -1.0030796 -0.68572094 0.72004273 -3.0435607 -16.704908 0 809800 -16.704909 -16.704909 0.37115422 0.18848453 -0.38779997 1.3127781 -16.704909 0 809900 -16.704909 -16.704909 -0.35782355 -0.10930872 -0.19852928 -0.76563264 -16.704909 0 810000 -16.704909 -16.704909 0.026149643 0.057840386 0.023951358 -0.0033428157 -16.704909 0 810100 -16.704909 -16.704909 -0.00066268193 -0.00067054811 -0.00095314177 -0.0003643559 -16.704909 0 810200 -16.704909 -16.704909 -6.5153796e-08 4.022537e-07 1.0590172e-07 -7.0361682e-07 -16.704909 0 810300 -16.704909 -16.704909 -3.6896689e-09 -1.5148157e-09 -4.6055549e-09 -4.9486361e-09 -16.704909 0 810316 -16.704909 -16.704909 -1.542645e-09 -1.5774758e-09 -2.8379581e-09 -2.1250117e-10 -16.704909 0 Loop time of 1.14823 on 1 procs for 745 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 = -16.7045160482 -16.7049093022 -16.7049093022 Force two-norm initial, final = 0.111125 8.30726e-12 Force max component initial, final = 0.095366 1.67019e-12 Final line search alpha, max atom move = 0.5 8.35095e-13 Iterations, force evaluations = 745 1489 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95838 | 0.95838 | 0.95838 | 0.0 | 83.47 Neigh | 0.015256 | 0.015256 | 0.015256 | 0.0 | 1.33 Comm | 0.042443 | 0.042443 | 0.042443 | 0.0 | 3.70 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.06 Other | | 0.1312 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810316 -16.69843 -16.69843 55.821184 -38.079305 49.994572 155.54829 -16.69843 0 810400 -16.698781 -16.698781 -6.4343872 -6.682006 -3.6168952 -9.0042604 -16.698781 0 810500 -16.698783 -16.698783 0.27817047 0.31451615 0.50745856 0.012536692 -16.698783 0 810600 -16.698783 -16.698783 -0.18080609 -0.19790455 -0.16801932 -0.17649439 -16.698783 0 810700 -16.698783 -16.698783 0.0038834786 -0.028815988 0.0416003 -0.0011338763 -16.698783 0 810771 -16.698783 -16.698783 0.00046551987 -0.0019349136 0.0011478363 0.002183637 -16.698783 0 Loop time of 0.705634 on 1 procs for 455 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 = -16.6984297892 -16.6987825991 -16.6987825991 Force two-norm initial, final = 0.10432 2.60342e-06 Force max component initial, final = 0.091552 1.28518e-06 Final line search alpha, max atom move = 1 1.28518e-06 Iterations, force evaluations = 455 909 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5842 | 0.5842 | 0.5842 | 0.0 | 82.79 Neigh | 0.020617 | 0.020617 | 0.020617 | 0.0 | 2.92 Comm | 0.026463 | 0.026463 | 0.026463 | 0.0 | 3.75 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.06 Other | | 0.07383 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810771 -16.693295 -16.693295 47.326523 -29.785896 39.783767 131.9817 -16.693295 0 810800 -16.693533 -16.693533 -0.56877961 1.4399756 0.25560022 -3.4019147 -16.693533 0 810900 -16.693551 -16.693551 -0.064132513 0.65978983 0.070459827 -0.92264719 -16.693551 0 811000 -16.693551 -16.693551 0.33600789 0.42494053 0.17355073 0.40953239 -16.693551 0 811100 -16.693551 -16.693551 -0.055688152 -0.11258947 -0.12525354 0.070778553 -16.693551 0 811200 -16.693551 -16.693551 0.0014746327 0.0034382823 0.00089922695 8.638876e-05 -16.693551 0 811300 -16.693551 -16.693551 -2.9528791e-07 -4.9534237e-08 2.5926083e-07 -1.0955903e-06 -16.693551 0 811341 -16.693551 -16.693551 3.5998541e-07 -5.9205762e-08 6.8391028e-07 4.5525171e-07 -16.693551 0 Loop time of 0.910001 on 1 procs for 570 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 = -16.6932954117 -16.6935514731 -16.6935514731 Force two-norm initial, final = 0.0878078 5.02318e-10 Force max component initial, final = 0.0777015 4.02712e-10 Final line search alpha, max atom move = 1 4.02712e-10 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76029 | 0.76029 | 0.76029 | 0.0 | 83.55 Neigh | 0.014118 | 0.014118 | 0.014118 | 0.0 | 1.55 Comm | 0.036514 | 0.036514 | 0.036514 | 0.0 | 4.01 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.07 Other | | 0.09832 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 811341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811341 -16.689382 -16.689382 36.997128 -20.40711 29.720987 101.67751 -16.689382 0 811400 -16.689533 -16.689533 1.0844955 1.6657593 0.55616366 1.0315636 -16.689533 0 811500 -16.689535 -16.689535 0.059384298 0.04017332 0.071048338 0.066931237 -16.689535 0 811600 -16.689535 -16.689535 0.00020651347 -0.00017320458 0.00015944078 0.0006333042 -16.689535 0 811700 -16.689535 -16.689535 1.4578253e-05 3.1434038e-06 -1.4160371e-05 5.4751727e-05 -16.689535 0 811800 -16.689535 -16.689535 -2.3113993e-06 -1.7879935e-06 -1.2895273e-06 -3.856677e-06 -16.689535 0 811900 -16.689535 -16.689535 6.0069696e-08 1.6907963e-07 1.2363212e-08 -1.2337592e-09 -16.689535 0 811963 -16.689535 -16.689535 -5.5002278e-11 -9.2619605e-10 2.1246924e-09 -1.3635031e-09 -16.689535 0 Loop time of 0.964583 on 1 procs for 622 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6893823458 -16.6895348399 -16.6895348399 Force two-norm initial, final = 0.0671845 2.44604e-12 Force max component initial, final = 0.059874 1.25134e-12 Final line search alpha, max atom move = 1 1.25134e-12 Iterations, force evaluations = 622 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81359 | 0.81359 | 0.81359 | 0.0 | 84.35 Neigh | 0.0082474 | 0.0082474 | 0.0082474 | 0.0 | 0.86 Comm | 0.035783 | 0.035783 | 0.035783 | 0.0 | 3.71 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.07 Other | | 0.1062 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63098 ave 63098 max 63098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63098 Ave neighs/atom = 543.948 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811963 -16.686815 -16.686815 22.957417 -15.99605 18.467696 66.400606 -16.686815 0 812000 -16.686877 -16.686877 0.90330368 -0.53676086 4.2117402 -0.96506834 -16.686877 0 812100 -16.686881 -16.686881 -0.081102556 -0.10735436 -0.056316705 -0.0796366 -16.686881 0 812200 -16.686881 -16.686881 0.052460382 0.18122693 0.18197869 -0.20582447 -16.686881 0 812300 -16.686881 -16.686881 0.018830052 0.0022207203 0.015741768 0.038527669 -16.686881 0 812400 -16.686881 -16.686881 0.0016162965 0.0066805643 -0.0091552589 0.0073235842 -16.686881 0 812500 -16.686881 -16.686881 -9.2269711e-06 -3.6972762e-06 8.1617353e-06 -3.2145373e-05 -16.686881 0 812600 -16.686881 -16.686881 7.6703293e-08 2.6073355e-08 7.9091884e-08 1.2494464e-07 -16.686881 0 812632 -16.686881 -16.686881 6.3492055e-08 2.1854807e-07 2.0825947e-08 -4.8897849e-08 -16.686881 0 Loop time of 1.02453 on 1 procs for 669 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6868150608 -16.6868811599 -16.6868811599 Force two-norm initial, final = 0.0440511 1.33584e-10 Force max component initial, final = 0.0391078 1.28737e-10 Final line search alpha, max atom move = 1 1.28737e-10 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86842 | 0.86842 | 0.86842 | 0.0 | 84.76 Neigh | 0.0069458 | 0.0069458 | 0.0069458 | 0.0 | 0.68 Comm | 0.037763 | 0.037763 | 0.037763 | 0.0 | 3.69 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.07 Other | | 0.1105 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 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 : 812632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812632 -16.685659 -16.685659 11.345587 -5.243333 8.4894275 30.790667 -16.685659 0 812700 -16.685673 -16.685673 0.16138352 -0.22158347 0.41580946 0.28992455 -16.685673 0 812800 -16.685673 -16.685673 0.19539295 0.021892988 0.16680862 0.39747724 -16.685673 0 812900 -16.685673 -16.685673 0.015933257 0.0063179422 0.026740486 0.014741342 -16.685673 0 813000 -16.685673 -16.685673 -0.0079234009 -0.006400128 -0.0076975407 -0.0096725341 -16.685673 0 813098 -16.685673 -16.685673 2.2653397e-07 1.973981e-05 -3.9179009e-05 2.0118801e-05 -16.685673 0 Loop time of 0.702378 on 1 procs for 466 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6856586185 -16.6856728685 -16.6856728685 Force two-norm initial, final = 0.0201613 3.97474e-08 Force max component initial, final = 0.0181368 2.3079e-08 Final line search alpha, max atom move = 1 2.3079e-08 Iterations, force evaluations = 466 931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5957 | 0.5957 | 0.5957 | 0.0 | 84.81 Neigh | 0.0048788 | 0.0048788 | 0.0048788 | 0.0 | 0.69 Comm | 0.025919 | 0.025919 | 0.025919 | 0.0 | 3.69 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.07 Other | | 0.07526 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63066 ave 63066 max 63066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63066 Ave neighs/atom = 543.672 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 : 813098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813098 -16.685921 -16.685921 -0.90919757 1.6013441 0.22182216 -4.550759 -16.685921 0 813100 -16.685921 -16.685921 -1.6019563 -2.5530475 -1.9767628 -0.27605854 -16.685921 0 813200 -16.685921 -16.685921 -0.00033013114 -0.0012942876 0.002707246 -0.0024033518 -16.685921 0 813300 -16.685921 -16.685921 9.9370523e-05 0.00013499161 0.00018288789 -1.9767929e-05 -16.685921 0 813400 -16.685921 -16.685921 -5.6814817e-05 -4.3559448e-05 -5.1805588e-05 -7.5079414e-05 -16.685921 0 813438 -16.685921 -16.685921 1.0550929e-07 -2.2840864e-07 4.3364231e-07 1.1129418e-07 -16.685921 0 Loop time of 0.505448 on 1 procs for 340 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6859209971 -16.685921413 -16.685921413 Force two-norm initial, final = 0.00307205 6.71365e-10 Force max component initial, final = 0.00268071 2.55443e-10 Final line search alpha, max atom move = 1 2.55443e-10 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43234 | 0.43234 | 0.43234 | 0.0 | 85.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018606 | 0.018606 | 0.018606 | 0.0 | 3.68 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.07 Other | | 0.05406 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63090 ave 63090 max 63090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63090 Ave neighs/atom = 543.879 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 : 813438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813438 -16.687608 -16.687608 -15.589032 7.3758802 -11.804134 -42.338843 -16.687608 0 813500 -16.687634 -16.687634 0.65843299 0.53627072 0.038554567 1.4004737 -16.687634 0 813600 -16.687635 -16.687635 -0.045822143 0.13474752 -0.088591734 -0.18362222 -16.687635 0 813700 -16.687635 -16.687635 -0.0011249146 -0.0060575763 0.0017229445 0.00095988796 -16.687635 0 813800 -16.687635 -16.687635 0.00018396621 0.00031606542 7.6478318e-06 0.00022818537 -16.687635 0 813900 -16.687635 -16.687635 2.7938218e-05 5.9919362e-06 4.0372001e-05 3.7450715e-05 -16.687635 0 814000 -16.687635 -16.687635 4.1283567e-09 1.8633206e-10 4.8109431e-09 7.3877951e-09 -16.687635 0 814083 -16.687635 -16.687635 -4.9345641e-11 5.4009289e-11 3.130757e-10 -5.1512192e-10 -16.687635 0 Loop time of 1.02024 on 1 procs for 645 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 = -16.6876078604 -16.6876345658 -16.6876345658 Force two-norm initial, final = 0.0276706 4.34816e-13 Force max component initial, final = 0.0249404 3.03442e-13 Final line search alpha, max atom move = 1 3.03442e-13 Iterations, force evaluations = 645 1289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8621 | 0.8621 | 0.8621 | 0.0 | 84.50 Neigh | 0.0074451 | 0.0074451 | 0.0074451 | 0.0 | 0.73 Comm | 0.037706 | 0.037706 | 0.037706 | 0.0 | 3.70 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.07 Other | | 0.1121 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 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 : 814083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814083 -16.690687 -16.690687 -25.882955 17.137542 -20.758485 -74.02792 -16.690687 0 814100 -16.690763 -16.690763 5.4536028 6.5352552 9.6104644 0.21508886 -16.690763 0 814200 -16.690773 -16.690773 0.0081773104 0.23903064 0.15965711 -0.37415582 -16.690773 0 814289 -16.690773 -16.690773 0.00070790372 0.003161272 -0.00033146653 -0.00070609429 -16.690773 0 Loop time of 0.319661 on 1 procs for 206 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 = -16.6906865066 -16.6907733942 -16.6907733942 Force two-norm initial, final = 0.0490119 3.96689e-06 Force max component initial, final = 0.0436038 1.86173e-06 Final line search alpha, max atom move = 1 1.86173e-06 Iterations, force evaluations = 206 412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.269 | 0.269 | 0.269 | 0.0 | 84.15 Neigh | 0.003911 | 0.003911 | 0.003911 | 0.0 | 1.22 Comm | 0.012024 | 0.012024 | 0.012024 | 0.0 | 3.76 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.02 Modify | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.07 Other | | 0.03446 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63026 ave 63026 max 63026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63026 Ave neighs/atom = 543.328 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814289 -16.695063 -16.695063 -37.240949 22.501489 -30.1269 -104.09744 -16.695063 0 814300 -16.695205 -16.695205 3.6064066 3.5475714 1.1584515 6.1131968 -16.695205 0 814400 -16.695237 -16.695237 -0.94496668 -1.4559087 -0.93792008 -0.44107126 -16.695237 0 814500 -16.695238 -16.695238 0.042370906 0.054578879 0.86034335 -0.78780952 -16.695238 0 814600 -16.695238 -16.695238 -0.32416581 -0.35997752 -0.023163968 -0.58935595 -16.695238 0 814700 -16.695238 -16.695238 0.068055451 0.095238832 0.034493389 0.074434133 -16.695238 0 814800 -16.695238 -16.695238 -0.009065898 -0.024498686 0.0010793074 -0.0037783157 -16.695238 0 814900 -16.695238 -16.695238 -0.00053975436 0.00039167716 0.0034228589 -0.0054337991 -16.695238 0 814907 -16.695238 -16.695238 0.0017105957 0.0028328122 -0.00054178639 0.0028407614 -16.695238 0 Loop time of 0.986904 on 1 procs for 618 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 = -16.6950630353 -16.6952378668 -16.6952378668 Force two-norm initial, final = 0.0688777 2.41092e-06 Force max component initial, final = 0.061307 1.67308e-06 Final line search alpha, max atom move = 1 1.67308e-06 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82473 | 0.82473 | 0.82473 | 0.0 | 83.57 Neigh | 0.015967 | 0.015967 | 0.015967 | 0.0 | 1.62 Comm | 0.037138 | 0.037138 | 0.037138 | 0.0 | 3.76 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.06 Other | | 0.1083 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 814907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814907 -16.70056 -16.70056 -46.618276 29.055554 -39.69987 -129.21051 -16.70056 0 815000 -16.700831 -16.700831 1.2977346 0.75489429 3.4491058 -0.31079643 -16.700831 0 815100 -16.700832 -16.700832 0.76630484 0.80787446 -0.01933611 1.5103762 -16.700832 0 815200 -16.700832 -16.700832 0.021218235 -0.099830525 0.13236732 0.03111791 -16.700832 0 815298 -16.700832 -16.700832 0.00012627554 -0.00033011574 0.0011576951 -0.00044875272 -16.700832 0 Loop time of 0.621251 on 1 procs for 391 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 = -16.7005597424 -16.7008323543 -16.7008323543 Force two-norm initial, final = 0.085963 1.88949e-06 Force max component initial, final = 0.0760824 6.81549e-07 Final line search alpha, max atom move = 0.5 3.40775e-07 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52113 | 0.52113 | 0.52113 | 0.0 | 83.88 Neigh | 0.0068097 | 0.0068097 | 0.0068097 | 0.0 | 1.10 Comm | 0.02345 | 0.02345 | 0.02345 | 0.0 | 3.77 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.07 Other | | 0.06935 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63114 ave 63114 max 63114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63114 Ave neighs/atom = 544.086 Neighbor list builds = 7 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 : 815298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815298 -16.706837 -16.706837 -52.534562 36.261122 -48.190001 -145.67481 -16.706837 0 815300 -16.706863 -16.706863 -29.010321 -55.09376 -33.293498 1.3562956 -16.706863 0 815400 -16.707186 -16.707186 -2.5870823 -1.7798575 -4.2641425 -1.7172469 -16.707186 0 815500 -16.707186 -16.707186 -0.0068591097 -0.038315134 0.027402731 -0.0096649259 -16.707186 0 815600 -16.707186 -16.707186 -0.003456644 -0.012665781 0.0015576369 0.00073821193 -16.707186 0 815680 -16.707186 -16.707186 -0.0003361453 -0.00015687028 -0.00020927727 -0.00064228836 -16.707186 0 Loop time of 0.608723 on 1 procs for 382 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7068371822 -16.7071863225 -16.7071863225 Force two-norm initial, final = 0.0978855 2.08528e-06 Force max component initial, final = 0.0857564 3.9553e-07 Final line search alpha, max atom move = 0.5 1.97765e-07 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51011 | 0.51011 | 0.51011 | 0.0 | 83.80 Neigh | 0.008522 | 0.008522 | 0.008522 | 0.0 | 1.40 Comm | 0.02274 | 0.02274 | 0.02274 | 0.0 | 3.74 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.02 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.06 Other | | 0.06686 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63074 ave 63074 max 63074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63074 Ave neighs/atom = 543.741 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 : 815680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815680 -16.713285 -16.713285 -51.626226 45.094198 -55.766178 -144.2067 -16.713285 0 815700 -16.713602 -16.713602 -4.9881605 -10.458907 -2.4454632 -2.0601111 -16.713602 0 815800 -16.713645 -16.713645 0.20368223 0.57417219 0.036350448 0.00052407011 -16.713645 0 815900 -16.713645 -16.713645 0.49140909 0.550513 0.43105438 0.49265991 -16.713645 0 816000 -16.713645 -16.713645 -0.078424485 -0.17345998 -0.033141614 -0.028671857 -16.713645 0 816100 -16.713645 -16.713645 0.00095079595 0.002783966 0.0017334728 -0.001665051 -16.713645 0 816126 -16.713645 -16.713645 0.0023697321 0.001927818 0.0029837234 0.0021976548 -16.713645 0 Loop time of 0.718027 on 1 procs for 446 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 = -16.7132848252 -16.7136448354 -16.7136448354 Force two-norm initial, final = 0.0998755 2.58312e-06 Force max component initial, final = 0.0848695 1.75573e-06 Final line search alpha, max atom move = 1 1.75573e-06 Iterations, force evaluations = 446 891 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59118 | 0.59118 | 0.59118 | 0.0 | 82.33 Neigh | 0.01495 | 0.01495 | 0.01495 | 0.0 | 2.08 Comm | 0.025279 | 0.025279 | 0.025279 | 0.0 | 3.52 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.06 Other | | 0.08605 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816126 -16.718893 -16.718893 -44.099683 52.436488 -61.484048 -123.25149 -16.718893 0 816200 -16.719158 -16.719158 3.4495778 8.5305085 -1.8745875 3.6928125 -16.719158 0 816300 -16.719158 -16.719158 0.19529827 0.11743927 0.21142057 0.25703497 -16.719158 0 816380 -16.719158 -16.719158 0.0022105772 0.0025723491 0.0027304933 0.0013288892 -16.719158 0 Loop time of 0.442417 on 1 procs for 254 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 = -16.7188931741 -16.7191583156 -16.7191583156 Force two-norm initial, final = 0.0908554 3.56713e-06 Force max component initial, final = 0.0725176 1.60645e-06 Final line search alpha, max atom move = 1 1.60645e-06 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37073 | 0.37073 | 0.37073 | 0.0 | 83.80 Neigh | 0.0062883 | 0.0062883 | 0.0062883 | 0.0 | 1.42 Comm | 0.022746 | 0.022746 | 0.022746 | 0.0 | 5.14 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.06 Other | | 0.04232 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816380 -16.722221 -16.722221 -24.883696 60.354609 -62.915722 -72.089974 -16.722221 0 816400 -16.722308 -16.722308 1.2278294 3.1684196 -0.3627984 0.87786704 -16.722308 0 816500 -16.722317 -16.722317 -0.1887999 -0.21657847 0.24959618 -0.59941741 -16.722317 0 816600 -16.722317 -16.722317 -0.010973605 0.002055742 -0.014560651 -0.020415908 -16.722317 0 816700 -16.722317 -16.722317 -0.00014008945 -9.4440981e-05 -0.00021790019 -0.00010792717 -16.722317 0 816800 -16.722317 -16.722317 -7.6782749e-06 -7.7215824e-06 -1.0158148e-05 -5.1550944e-06 -16.722317 0 816893 -16.722317 -16.722317 7.5276264e-09 1.4733666e-08 -6.5059484e-09 1.4355162e-08 -16.722317 0 Loop time of 0.797436 on 1 procs for 513 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7222210568 -16.722317023 -16.722317023 Force two-norm initial, final = 0.0684391 2.29889e-11 Force max component initial, final = 0.0424066 8.66393e-12 Final line search alpha, max atom move = 0.5 4.33196e-12 Iterations, force evaluations = 513 1025 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6752 | 0.6752 | 0.6752 | 0.0 | 84.67 Neigh | 0.0025508 | 0.0025508 | 0.0025508 | 0.0 | 0.32 Comm | 0.029732 | 0.029732 | 0.029732 | 0.0 | 3.73 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.07 Other | | 0.08931 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816893 -16.721691 -16.721691 5.7759135 64.204926 -59.51766 12.640474 -16.721691 0 816900 -16.7217 -16.7217 0.88940708 0.70337274 1.2386864 0.72616209 -16.7217 0 817000 -16.721701 -16.721701 0.037834958 0.059475744 -0.039061576 0.093090706 -16.721701 0 817100 -16.721701 -16.721701 0.00068020874 0.00038031388 0.00074221351 0.00091809882 -16.721701 0 817200 -16.721701 -16.721701 6.9069131e-06 9.9039638e-06 -1.6523374e-05 2.734015e-05 -16.721701 0 817248 -16.721701 -16.721701 -3.6796001e-09 -1.2496407e-09 -1.5739632e-08 5.9504722e-09 -16.721701 0 Loop time of 0.550429 on 1 procs for 355 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 = -16.7216911407 -16.7217011609 -16.7217011609 Force two-norm initial, final = 0.0521027 1.04273e-10 Force max component initial, final = 0.0377638 2.88121e-11 Final line search alpha, max atom move = 0.5 1.44061e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46763 | 0.46763 | 0.46763 | 0.0 | 84.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020711 | 0.020711 | 0.020711 | 0.0 | 3.76 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.07 Other | | 0.06163 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 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 : 817248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817248 -16.716331 -16.716331 46.032771 63.427497 -49.876798 124.54761 -16.716331 0 817300 -16.716566 -16.716566 2.8920587 3.5470431 1.7271669 3.4019662 -16.716566 0 817400 -16.71657 -16.71657 -0.31092712 -0.27123659 -0.55944379 -0.10210099 -16.71657 0 817500 -16.716571 -16.716571 -0.43244214 -0.43893008 -0.90522775 0.046831416 -16.716571 0 817600 -16.716571 -16.716571 -0.01445808 0.11738133 -0.0081493798 -0.15260619 -16.716571 0 817700 -16.716571 -16.716571 -0.017514806 -0.010881059 0.014059301 -0.05572266 -16.716571 0 817800 -16.716571 -16.716571 0.00046804908 0.00019914325 0.00065921962 0.00054578438 -16.716571 0 817900 -16.716571 -16.716571 -1.9812655e-06 -3.0932762e-06 -1.700354e-06 -1.1501662e-06 -16.716571 0 818000 -16.716571 -16.716571 2.0116288e-09 3.9397622e-09 -2.5316081e-10 2.3482849e-09 -16.716571 0 818049 -16.716571 -16.716571 -6.9853261e-10 -9.2294053e-10 -5.3895696e-10 -6.3370035e-10 -16.716571 0 Loop time of 1.20449 on 1 procs for 801 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.716331005 -16.7165710259 -16.7165710259 Force two-norm initial, final = 0.0914326 9.79747e-13 Force max component initial, final = 0.0732578 5.42913e-13 Final line search alpha, max atom move = 1 5.42913e-13 Iterations, force evaluations = 801 1601 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0144 | 1.0144 | 1.0144 | 0.0 | 84.22 Neigh | 0.011565 | 0.011565 | 0.011565 | 0.0 | 0.96 Comm | 0.045507 | 0.045507 | 0.045507 | 0.0 | 3.78 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.02 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.07 Other | | 0.1321 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818049 -16.706567 -16.706567 83.604638 54.839939 -36.988554 232.96253 -16.706567 0 818100 -16.707334 -16.707334 -5.2064635 -3.086015 -6.7679636 -5.765412 -16.707334 0 818200 -16.707358 -16.707358 1.4101785 -1.380427 2.9897169 2.6212456 -16.707358 0 818300 -16.707358 -16.707358 -0.014517717 -0.014577339 0.0067688715 -0.035744685 -16.707358 0 818400 -16.707358 -16.707358 -3.9444423e-05 -4.7307422e-05 -3.8593615e-05 -3.2432233e-05 -16.707358 0 818404 -16.707358 -16.707358 5.6415329e-08 -7.6413406e-06 9.5936309e-06 -1.7830442e-06 -16.707358 0 Loop time of 0.548238 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7065672073 -16.7073584613 -16.7073584613 Force two-norm initial, final = 0.151479 3.49024e-08 Force max component initial, final = 0.137055 8.73594e-09 Final line search alpha, max atom move = 0.5 4.36797e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44778 | 0.44778 | 0.44778 | 0.0 | 81.68 Neigh | 0.020101 | 0.020101 | 0.020101 | 0.0 | 3.67 Comm | 0.021191 | 0.021191 | 0.021191 | 0.0 | 3.87 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.06 Other | | 0.05872 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 818404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818404 -16.694039 -16.694039 112.59037 42.133407 -23.411527 319.04923 -16.694039 0 818500 -16.695434 -16.695434 1.2361349 2.219568 -4.4335957 5.9224322 -16.695434 0 818600 -16.695436 -16.695436 0.56965105 0.21055643 1.0291845 0.46921221 -16.695436 0 818700 -16.695436 -16.695436 0.056603003 0.23503607 0.024797908 -0.090024974 -16.695436 0 818800 -16.695436 -16.695436 0.037316535 0.19811782 -0.22175148 0.13558327 -16.695436 0 818900 -16.695436 -16.695436 -0.0044700076 0.0053763393 -0.001337843 -0.017448519 -16.695436 0 819000 -16.695436 -16.695436 0.00015637327 -0.00015948717 -0.00010006985 0.00072867683 -16.695436 0 819100 -16.695436 -16.695436 -7.2071104e-07 9.030598e-06 -5.9182449e-06 -5.2744862e-06 -16.695436 0 819173 -16.695436 -16.695436 -8.7268618e-07 -5.8774899e-07 1.0738239e-07 -2.1376919e-06 -16.695436 0 Loop time of 1.17268 on 1 procs for 769 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6940390635 -16.6954361186 -16.6954361186 Force two-norm initial, final = 0.202213 1.44983e-09 Force max component initial, final = 0.187769 1.25796e-09 Final line search alpha, max atom move = 1 1.25796e-09 Iterations, force evaluations = 769 1537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97846 | 0.97846 | 0.97846 | 0.0 | 83.44 Neigh | 0.02139 | 0.02139 | 0.02139 | 0.0 | 1.82 Comm | 0.044547 | 0.044547 | 0.044547 | 0.0 | 3.80 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.07 Other | | 0.1273 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 Neighbor list builds = 19 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819173 -16.680633 -16.680633 125.14376 24.533564 -13.152026 364.04975 -16.680633 0 819200 -16.682249 -16.682249 49.346993 -62.652082 78.434805 132.25826 -16.682249 0 819300 -16.682373 -16.682373 -2.6111369 3.1357222 -11.128333 0.15920019 -16.682373 0 819400 -16.682376 -16.682376 -0.95801664 -1.6652484 -2.3462488 1.1374472 -16.682376 0 819500 -16.682376 -16.682376 0.22880034 -0.37116808 0.45293292 0.60463619 -16.682376 0 819600 -16.682376 -16.682376 0.028789629 0.033549335 0.040894901 0.011924652 -16.682376 0 819700 -16.682376 -16.682376 0.0027839941 0.0045348459 0.0020838555 0.001733281 -16.682376 0 819800 -16.682376 -16.682376 6.4726271e-05 8.3874793e-05 4.901558e-05 6.128844e-05 -16.682376 0 819900 -16.682376 -16.682376 -3.1617261e-07 -1.5421675e-07 -2.7390153e-07 -5.2039954e-07 -16.682376 0 819969 -16.682376 -16.682376 -4.9645992e-09 -8.2267115e-09 -2.1905813e-08 1.5238727e-08 -16.682376 0 Loop time of 1.57419 on 1 procs for 796 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 = -16.6806333363 -16.682375983 -16.682375983 Force two-norm initial, final = 0.228815 2.00179e-11 Force max component initial, final = 0.21436 1.29057e-11 Final line search alpha, max atom move = 1 1.29057e-11 Iterations, force evaluations = 796 1591 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2761 | 1.2761 | 1.2761 | 0.0 | 81.06 Neigh | 0.032542 | 0.032542 | 0.032542 | 0.0 | 2.07 Comm | 0.074333 | 0.074333 | 0.074333 | 0.0 | 4.72 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.05 Other | | 0.1902 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63026 ave 63026 max 63026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63026 Ave neighs/atom = 543.328 Neighbor list builds = 27 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 : 819969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819969 -16.667617 -16.667617 125.7066 8.6833533 -5.7523044 374.18875 -16.667617 0 820000 -16.669293 -16.669293 2.285793 16.041112 -25.020196 15.836463 -16.669293 0 820100 -16.669405 -16.669405 -2.6818035 -2.8157893 -2.4967728 -2.7328485 -16.669405 0 820200 -16.669407 -16.669407 0.097106263 0.20173592 0.24830198 -0.15871911 -16.669407 0 820300 -16.669407 -16.669407 0.004031332 0.0039097321 0.0044573531 0.0037269109 -16.669407 0 820332 -16.669407 -16.669407 0.00061887125 0.0011212684 -8.4865638e-05 0.00082021096 -16.669407 0 Loop time of 0.64658 on 1 procs for 363 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 = -16.6676168123 -16.6694069604 -16.6694069604 Force two-norm initial, final = 0.234356 9.68476e-07 Force max component initial, final = 0.220455 6.61075e-07 Final line search alpha, max atom move = 1 6.61075e-07 Iterations, force evaluations = 363 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53671 | 0.53671 | 0.53671 | 0.0 | 83.01 Neigh | 0.035124 | 0.035124 | 0.035124 | 0.0 | 5.43 Comm | 0.021011 | 0.021011 | 0.021011 | 0.0 | 3.25 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.01 Modify | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.05 Other | | 0.05334 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 Neighbor list builds = 31 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 : 820332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820332 -16.655687 -16.655687 118.82548 -2.5895675 -1.4892472 360.55524 -16.655687 0 820400 -16.657289 -16.657289 -1.615004 -1.8630831 0.73130628 -3.7132353 -16.657289 0 820500 -16.657313 -16.657313 0.10711647 0.074813284 0.2043669 0.04216923 -16.657313 0 820600 -16.657313 -16.657313 0.029742054 0.074415234 0.012335957 0.0024749702 -16.657313 0 820700 -16.657313 -16.657313 -0.00062189924 -0.0019963978 0.002191628 -0.0020609279 -16.657313 0 820800 -16.657313 -16.657313 0.00015344456 2.4463842e-05 0.00030908034 0.0001267895 -16.657313 0 820806 -16.657313 -16.657313 0.00047416635 0.00082988486 0.00024994354 0.00034267065 -16.657313 0 Loop time of 0.837003 on 1 procs for 474 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 = -16.6556867665 -16.657312964 -16.657312964 Force two-norm initial, final = 0.225353 5.54837e-07 Force max component initial, final = 0.212551 4.89566e-07 Final line search alpha, max atom move = 1 4.89566e-07 Iterations, force evaluations = 474 947 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68693 | 0.68693 | 0.68693 | 0.0 | 82.07 Neigh | 0.0316 | 0.0316 | 0.0316 | 0.0 | 3.78 Comm | 0.028781 | 0.028781 | 0.028781 | 0.0 | 3.44 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.06 Other | | 0.08909 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 29 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 : 820806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820806 -16.645118 -16.645118 106.78711 -8.97852 0.52081893 328.81902 -16.645118 0 820900 -16.646468 -16.646468 0.70694884 0.65396946 0.30310843 1.1637686 -16.646468 0 821000 -16.646472 -16.646472 0.13987966 0.096807209 -0.13048118 0.45331295 -16.646472 0 821100 -16.646473 -16.646473 0.19842847 0.15021105 0.33979651 0.10527785 -16.646473 0 821200 -16.646473 -16.646473 0.050424843 0.021619673 0.058355199 0.071299655 -16.646473 0 821300 -16.646473 -16.646473 0.0020480993 0.00037564037 0.0019036212 0.0038650362 -16.646473 0 821400 -16.646473 -16.646473 6.1419722e-05 4.4013073e-05 -0.00019316134 0.00033340744 -16.646473 0 821500 -16.646473 -16.646473 -1.3385628e-06 -7.1257763e-07 -5.9860911e-06 2.6829802e-06 -16.646473 0 821600 -16.646473 -16.646473 1.0035879e-07 3.2205931e-07 2.3530655e-07 -2.562895e-07 -16.646473 0 821658 -16.646473 -16.646473 7.8488642e-10 -2.6859349e-09 4.7896684e-09 2.5092581e-10 -16.646473 0 Loop time of 1.6332 on 1 procs for 852 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 = -16.6451178583 -16.64647262 -16.64647262 Force two-norm initial, final = 0.205423 5.49425e-12 Force max component initial, final = 0.193956 2.82662e-12 Final line search alpha, max atom move = 1 2.82662e-12 Iterations, force evaluations = 852 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3457 | 1.3457 | 1.3457 | 0.0 | 82.40 Neigh | 0.027188 | 0.027188 | 0.027188 | 0.0 | 1.66 Comm | 0.071696 | 0.071696 | 0.071696 | 0.0 | 4.39 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.05 Other | | 0.1876 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 23 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 : 821658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821658 -16.64853 -16.64853 -18.827631 -4.4607537 5.3494835 -57.371624 -16.64853 0 821700 -16.648575 -16.648575 -1.8976948 -1.1668043 -5.9423662 1.416086 -16.648575 0 821800 -16.648578 -16.648578 0.85524773 0.22831882 2.1518773 0.18554703 -16.648578 0 821900 -16.648578 -16.648578 -0.033816161 -0.27951807 -0.078548245 0.25661783 -16.648578 0 822000 -16.648578 -16.648578 -0.007487451 0.072749175 -0.11596958 0.020758052 -16.648578 0 822100 -16.648578 -16.648578 0.011994165 0.018832565 -0.0025212022 0.019671134 -16.648578 0 822200 -16.648578 -16.648578 -0.0025139188 -0.0012425396 -0.0038736025 -0.0024256143 -16.648578 0 822267 -16.648578 -16.648578 -3.0903421e-05 -8.327915e-05 -6.9434653e-05 6.0003542e-05 -16.648578 0 Loop time of 1.22884 on 1 procs for 609 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 = -16.648529953 -16.6485783055 -16.6485783055 Force two-norm initial, final = 0.0360201 7.68182e-08 Force max component initial, final = 0.0338598 4.91448e-08 Final line search alpha, max atom move = 1 4.91448e-08 Iterations, force evaluations = 609 1217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0709 | 1.0709 | 1.0709 | 0.0 | 87.15 Neigh | 0.0057359 | 0.0057359 | 0.0057359 | 0.0 | 0.47 Comm | 0.034392 | 0.034392 | 0.034392 | 0.0 | 2.80 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.05 Other | | 0.117 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822267 -16.638107 -16.638107 94.023927 -11.635184 3.6315729 290.07539 -16.638107 0 822300 -16.639086 -16.639086 -13.229175 -9.4038026 -18.251553 -12.032169 -16.639086 0 822400 -16.63916 -16.63916 -0.30679518 -0.10620609 -0.38029038 -0.43388908 -16.63916 0 822500 -16.63916 -16.63916 0.02151806 0.035505916 -0.0020635161 0.031111781 -16.63916 0 822600 -16.63916 -16.63916 0.00037342724 -0.00035605557 0.00092961787 0.00054671941 -16.63916 0 822700 -16.63916 -16.63916 0.001202224 0.0019730738 0.00044820692 0.0011853914 -16.63916 0 822766 -16.63916 -16.63916 0.00025232254 0.00011389435 0.00040359317 0.0002394801 -16.63916 0 Loop time of 0.834192 on 1 procs for 499 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6381071096 -16.6391603262 -16.6391603262 Force two-norm initial, final = 0.181089 2.94747e-07 Force max component initial, final = 0.171179 2.38274e-07 Final line search alpha, max atom move = 1 2.38274e-07 Iterations, force evaluations = 499 997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70311 | 0.70311 | 0.70311 | 0.0 | 84.29 Neigh | 0.017291 | 0.017291 | 0.017291 | 0.0 | 2.07 Comm | 0.029215 | 0.029215 | 0.029215 | 0.0 | 3.50 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.07 Other | | 0.08389 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 15 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 : 822766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822766 -16.63038 -16.63038 78.433636 -16.087774 3.5244991 247.86418 -16.63038 0 822800 -16.63112 -16.63112 36.973382 30.822282 37.241512 42.856353 -16.63112 0 822900 -16.631158 -16.631158 -0.7039862 -4.2489783 1.1078814 1.0291382 -16.631158 0 823000 -16.631159 -16.631159 0.43157967 0.72313293 0.5556174 0.015988678 -16.631159 0 823100 -16.631159 -16.631159 -0.035293706 0.053959691 -0.28523355 0.12539274 -16.631159 0 823200 -16.631159 -16.631159 -0.021564603 -0.025534429 -0.0084557564 -0.030703623 -16.631159 0 823300 -16.631159 -16.631159 3.2703263e-05 -0.00048869953 0.00039892679 0.00018788252 -16.631159 0 823400 -16.631159 -16.631159 1.133912e-06 1.1513615e-06 1.3632983e-06 8.8707615e-07 -16.631159 0 823465 -16.631159 -16.631159 -2.663043e-08 1.7103929e-07 -2.4111428e-08 -2.2681916e-07 -16.631159 0 Loop time of 1.13047 on 1 procs for 699 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 = -16.630380119 -16.6311591609 -16.6311591609 Force two-norm initial, final = 0.15487 1.9365e-10 Force max component initial, final = 0.146343 1.33916e-10 Final line search alpha, max atom move = 1 1.33916e-10 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94891 | 0.94891 | 0.94891 | 0.0 | 83.94 Neigh | 0.023757 | 0.023757 | 0.023757 | 0.0 | 2.10 Comm | 0.040709 | 0.040709 | 0.040709 | 0.0 | 3.60 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.06 Other | | 0.1162 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823465 -16.624009 -16.624009 65.46816 -14.559243 3.7915031 207.17222 -16.624009 0 823500 -16.624529 -16.624529 1.2934154 17.856701 -8.2742933 -5.7021618 -16.624529 0 823600 -16.624556 -16.624556 0.88116091 -0.17629739 1.0285674 1.7912127 -16.624556 0 823700 -16.624556 -16.624556 0.32886735 0.80343498 -0.062552579 0.24571965 -16.624556 0 823800 -16.624556 -16.624556 0.0093490486 -0.015099483 0.038029131 0.0051174986 -16.624556 0 823900 -16.624556 -16.624556 0.0014428618 0.002766496 0.0025535159 -0.00099142659 -16.624556 0 824000 -16.624556 -16.624556 0.00011021619 0.00013815041 0.00026234461 -6.9846471e-05 -16.624556 0 824100 -16.624556 -16.624556 1.3374425e-05 5.2401204e-06 6.7626923e-06 2.8120463e-05 -16.624556 0 824200 -16.624556 -16.624556 -1.7960789e-07 -2.1199928e-07 -1.600512e-07 -1.667732e-07 -16.624556 0 824224 -16.624556 -16.624556 -6.0096696e-07 -6.8839594e-07 -6.6821225e-07 -4.4629269e-07 -16.624556 0 Loop time of 1.39013 on 1 procs for 759 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6240092607 -16.6245557716 -16.6245557716 Force two-norm initial, final = 0.12936 6.27786e-10 Force max component initial, final = 0.122371 4.06785e-10 Final line search alpha, max atom move = 1 4.06785e-10 Iterations, force evaluations = 759 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1915 | 1.1915 | 1.1915 | 0.0 | 85.71 Neigh | 0.025031 | 0.025031 | 0.025031 | 0.0 | 1.80 Comm | 0.043921 | 0.043921 | 0.043921 | 0.0 | 3.16 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.06 Other | | 0.1287 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62898 ave 62898 max 62898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62898 Ave neighs/atom = 542.224 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 : 824224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824224 -16.618936 -16.618936 50.688952 -14.137543 2.1339656 164.07043 -16.618936 0 824300 -16.619286 -16.619286 -0.099560693 -0.39748604 -0.35695901 0.45576297 -16.619286 0 824400 -16.619288 -16.619288 0.25171197 -0.12743189 0.57357815 0.30898966 -16.619288 0 824500 -16.619288 -16.619288 0.083611932 -0.03698119 0.31564817 -0.027831188 -16.619288 0 824600 -16.619288 -16.619288 -0.0025062915 -0.0075001646 -0.0055914846 0.0055727747 -16.619288 0 824692 -16.619288 -16.619288 0.0023968068 0.0041666709 -0.0017301081 0.0047538578 -16.619288 0 Loop time of 0.935724 on 1 procs for 468 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 = -16.6189364186 -16.619288409 -16.619288409 Force two-norm initial, final = 0.10258 3.90125e-06 Force max component initial, final = 0.0969483 2.80903e-06 Final line search alpha, max atom move = 1 2.80903e-06 Iterations, force evaluations = 468 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77346 | 0.77346 | 0.77346 | 0.0 | 82.66 Neigh | 0.0075896 | 0.0075896 | 0.0075896 | 0.0 | 0.81 Comm | 0.034337 | 0.034337 | 0.034337 | 0.0 | 3.67 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.05 Other | | 0.1198 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 824692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824692 -16.615106 -16.615106 37.413777 -12.453003 1.4560081 123.23833 -16.615106 0 824700 -16.615251 -16.615251 -24.948158 -3.4160043 -87.057166 15.628695 -16.615251 0 824800 -16.615308 -16.615308 0.078167306 0.06662733 0.45455933 -0.28668474 -16.615308 0 824900 -16.615308 -16.615308 0.012920426 0.013679984 0.022652962 0.0024283315 -16.615308 0 825000 -16.615308 -16.615308 0.010462492 -0.0017734926 0.017679731 0.015481239 -16.615308 0 825100 -16.615308 -16.615308 -0.00021583948 -0.00053182396 -0.0001670737 5.1379211e-05 -16.615308 0 825200 -16.615308 -16.615308 -5.2669604e-05 -8.8524405e-05 2.6495256e-06 -7.2133932e-05 -16.615308 0 825248 -16.615308 -16.615308 -6.9484513e-06 -1.2340247e-05 -6.5089753e-06 -1.9961312e-06 -16.615308 0 Loop time of 1.11772 on 1 procs for 556 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 = -16.6151060952 -16.615308492 -16.615308492 Force two-norm initial, final = 0.0771569 1.23214e-08 Force max component initial, final = 0.072843 7.29584e-09 Final line search alpha, max atom move = 1 7.29584e-09 Iterations, force evaluations = 556 1111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92729 | 0.92729 | 0.92729 | 0.0 | 82.96 Neigh | 0.012904 | 0.012904 | 0.012904 | 0.0 | 1.15 Comm | 0.047521 | 0.047521 | 0.047521 | 0.0 | 4.25 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.06 Other | | 0.1292 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62978 ave 62978 max 62978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62978 Ave neighs/atom = 542.914 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 : 825248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825248 -16.61246 -16.61246 26.37973 -8.3954884 1.5765136 85.958164 -16.61246 0 825300 -16.612557 -16.612557 -0.56141411 -1.8690831 0.01182291 0.17301788 -16.612557 0 825400 -16.612558 -16.612558 0.16080492 -0.22032483 0.60333657 0.099403012 -16.612558 0 825500 -16.612558 -16.612558 0.015222526 -0.013986481 0.035515907 0.024138153 -16.612558 0 825600 -16.612558 -16.612558 0.026878092 0.040215001 0.069061928 -0.028642654 -16.612558 0 825700 -16.612558 -16.612558 -0.0036613621 -0.0031140043 -0.007919173 4.9091066e-05 -16.612558 0 825800 -16.612558 -16.612558 -0.00033834109 -0.00058016826 -0.00021490848 -0.00021994653 -16.612558 0 825900 -16.612558 -16.612558 -1.4914026e-06 -8.1723051e-07 -2.0854637e-06 -1.5715137e-06 -16.612558 0 825954 -16.612558 -16.612558 -7.1562272e-11 -6.7983432e-09 1.6624018e-08 -1.0040362e-08 -16.612558 0 Loop time of 1.28076 on 1 procs for 706 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6124598708 -16.612558329 -16.612558329 Force two-norm initial, final = 0.0537298 1.04112e-10 Force max component initial, final = 0.0508193 2.55047e-11 Final line search alpha, max atom move = 0.5 1.27524e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0926 | 1.0926 | 1.0926 | 0.0 | 85.31 Neigh | 0.0091956 | 0.0091956 | 0.0091956 | 0.0 | 0.72 Comm | 0.044253 | 0.044253 | 0.044253 | 0.0 | 3.46 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.07 Other | | 0.1336 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63026 ave 63026 max 63026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63026 Ave neighs/atom = 543.328 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 : 825954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825954 -16.610962 -16.610962 15.423958 -3.7388891 1.456322 48.554441 -16.610962 0 826000 -16.610993 -16.610993 0.91587131 1.6529372 0.44796664 0.64671005 -16.610993 0 826100 -16.610994 -16.610994 0.071451909 0.13202917 0.13049153 -0.048164973 -16.610994 0 826200 -16.610994 -16.610994 0.021239412 0.018314764 0.043221432 0.0021820407 -16.610994 0 826300 -16.610994 -16.610994 0.0041696723 4.9590431e-05 0.009864246 0.0025951806 -16.610994 0 826400 -16.610994 -16.610994 3.1695392e-05 8.5196217e-05 -2.9941314e-05 3.9831274e-05 -16.610994 0 826500 -16.610994 -16.610994 6.1418105e-06 5.8440726e-06 5.7758765e-06 6.8054825e-06 -16.610994 0 826600 -16.610994 -16.610994 -4.7848498e-09 -6.3558983e-09 -3.5388487e-09 -4.4598024e-09 -16.610994 0 826633 -16.610994 -16.610994 3.4910128e-09 2.8552407e-09 1.2176338e-09 6.4001639e-09 -16.610994 0 Loop time of 1.12805 on 1 procs for 679 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 = -16.6109619532 -16.6109939185 -16.6109939185 Force two-norm initial, final = 0.0303009 4.25759e-12 Force max component initial, final = 0.0287106 3.78449e-12 Final line search alpha, max atom move = 1 3.78449e-12 Iterations, force evaluations = 679 1357 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95271 | 0.95271 | 0.95271 | 0.0 | 84.46 Neigh | 0.0054963 | 0.0054963 | 0.0054963 | 0.0 | 0.49 Comm | 0.041644 | 0.041644 | 0.041644 | 0.0 | 3.69 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.07 Other | | 0.1273 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 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 : 826633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826633 -16.610603 -16.610603 3.9432301 -0.69213882 0.1828742 12.338955 -16.610603 0 826700 -16.610605 -16.610605 0.13100322 0.031159899 0.33327269 0.028577085 -16.610605 0 826800 -16.610605 -16.610605 -0.00018247012 -0.0003623945 -0.0004316911 0.00024667526 -16.610605 0 826900 -16.610605 -16.610605 -3.556741e-05 0.0002494999 -1.8580703e-05 -0.00033762143 -16.610605 0 826988 -16.610605 -16.610605 1.0000004e-09 2.3735494e-09 -3.0214908e-09 3.6479426e-09 -16.610605 0 Loop time of 0.702551 on 1 procs for 355 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 = -16.6106025789 -16.6106046328 -16.6106046328 Force two-norm initial, final = 0.00767488 1.45893e-10 Force max component initial, final = 0.00729683 3.92613e-11 Final line search alpha, max atom move = 0.5 1.96306e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61428 | 0.61428 | 0.61428 | 0.0 | 87.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021693 | 0.021693 | 0.021693 | 0.0 | 3.09 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.06 Other | | 0.06611 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 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 : 826988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826988 -16.611374 -16.611374 -7.1996525 1.8439179 -0.16367292 -23.279202 -16.611374 0 827000 -16.611381 -16.611381 -0.11579049 -0.39259135 0.50759027 -0.46237037 -16.611381 0 827100 -16.611382 -16.611382 -0.044445017 -0.092930044 -0.074340969 0.033935961 -16.611382 0 827200 -16.611382 -16.611382 -0.13758087 -0.014881509 -0.083982839 -0.31387827 -16.611382 0 827300 -16.611382 -16.611382 -0.0099090416 -0.0072414706 -0.070255132 0.047769477 -16.611382 0 827400 -16.611382 -16.611382 0.00085614732 0.00050364385 0.0012058515 0.00085894665 -16.611382 0 827500 -16.611382 -16.611382 -3.5200033e-05 -0.00011023767 8.557846e-05 -8.0940892e-05 -16.611382 0 827560 -16.611382 -16.611382 -9.1651589e-05 -0.00018711986 -4.7620563e-05 -4.0214349e-05 -16.611382 0 Loop time of 0.994863 on 1 procs for 572 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6113740313 -16.6113816152 -16.6113816152 Force two-norm initial, final = 0.0145196 1.18189e-07 Force max component initial, final = 0.0137669 1.10654e-07 Final line search alpha, max atom move = 1 1.10654e-07 Iterations, force evaluations = 572 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83409 | 0.83409 | 0.83409 | 0.0 | 83.84 Neigh | 0.0019557 | 0.0019557 | 0.0019557 | 0.0 | 0.20 Comm | 0.033742 | 0.033742 | 0.033742 | 0.0 | 3.39 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.06 Other | | 0.1243 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 827560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827560 -16.613278 -16.613278 -17.85932 5.6701539 -1.5343128 -57.713801 -16.613278 0 827600 -16.613321 -16.613321 -5.4697484 -5.3250848 -8.6132485 -2.4709119 -16.613321 0 827700 -16.613325 -16.613325 -1.4217739 -0.76869533 -1.4506163 -2.0460099 -16.613325 0 827800 -16.613326 -16.613326 -0.15296879 -0.44217372 -0.23416673 0.21743408 -16.613326 0 827900 -16.613326 -16.613326 0.014701023 0.1167711 -0.048290804 -0.024377226 -16.613326 0 828000 -16.613326 -16.613326 -0.0030370035 -0.0031623216 -0.0040041595 -0.0019445295 -16.613326 0 828082 -16.613326 -16.613326 6.4025851e-06 -3.8110202e-06 1.8441047e-05 4.5777284e-06 -16.613326 0 Loop time of 1.06161 on 1 procs for 522 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6132779097 -16.6133255417 -16.6133255417 Force two-norm initial, final = 0.0360704 2.23381e-08 Force max component initial, final = 0.0341292 1.0904e-08 Final line search alpha, max atom move = 0.5 5.45201e-09 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91293 | 0.91293 | 0.91293 | 0.0 | 85.99 Neigh | 0.0085251 | 0.0085251 | 0.0085251 | 0.0 | 0.80 Comm | 0.047435 | 0.047435 | 0.047435 | 0.0 | 4.47 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.05 Other | | 0.09208 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 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 : 828082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828082 -16.616344 -16.616344 -28.17354 7.9175695 -1.237452 -91.200736 -16.616344 0 828100 -16.616448 -16.616448 18.966811 21.233639 15.095029 20.571766 -16.616448 0 828200 -16.616466 -16.616466 0.0052311516 -1.4963579 1.0324059 0.47964551 -16.616466 0 828300 -16.616466 -16.616466 -0.079033373 -0.031064508 -0.096538438 -0.10949717 -16.616466 0 828400 -16.616466 -16.616466 -0.0033946254 -0.013384191 0.0082250307 -0.0050247156 -16.616466 0 828449 -16.616466 -16.616466 1.4856901e-06 1.0965585e-05 -6.7062763e-06 1.9776185e-07 -16.616466 0 Loop time of 1.28198 on 1 procs for 367 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 = -16.6163441267 -16.616465876 -16.616465876 Force two-norm initial, final = 0.056957 6.98824e-07 Force max component initial, final = 0.0539254 1.70634e-07 Final line search alpha, max atom move = 0.5 8.53172e-08 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0727 | 1.0727 | 1.0727 | 0.0 | 83.68 Neigh | 0.026387 | 0.026387 | 0.026387 | 0.0 | 2.06 Comm | 0.056341 | 0.056341 | 0.056341 | 0.0 | 4.39 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.03 Other | | 0.126 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 13 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 : 828449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828449 -16.620618 -16.620618 -38.905279 10.121556 -2.183317 -124.65408 -16.620618 0 828500 -16.620842 -16.620842 -2.2577759 -5.7055455 -0.038169628 -1.0296124 -16.620842 0 828600 -16.620849 -16.620849 0.11338069 0.30785777 0.060809515 -0.028525212 -16.620849 0 828700 -16.620849 -16.620849 0.071754941 -0.040541457 0.063261347 0.19254493 -16.620849 0 828800 -16.620849 -16.620849 0.0038160782 0.0047042887 0.00131133 0.005432616 -16.620849 0 828900 -16.620849 -16.620849 -0.00065646703 -0.00039779645 -0.00099669418 -0.00057491044 -16.620849 0 829000 -16.620849 -16.620849 1.4064209e-05 1.7876504e-05 1.706421e-05 7.2519115e-06 -16.620849 0 829100 -16.620849 -16.620849 -4.6584882e-07 -1.5397278e-06 -2.9109429e-07 4.3327564e-07 -16.620849 0 829200 -16.620849 -16.620849 1.5672887e-09 1.2530888e-09 1.8321351e-09 1.6166422e-09 -16.620849 0 829223 -16.620849 -16.620849 -2.6786039e-11 -1.5389635e-10 3.7425155e-10 -3.0071332e-10 -16.620849 0 Loop time of 1.59493 on 1 procs for 774 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6206178128 -16.6208492829 -16.6208492829 Force two-norm initial, final = 0.0778217 4.52873e-13 Force max component initial, final = 0.0736921 2.21196e-13 Final line search alpha, max atom move = 1 2.21196e-13 Iterations, force evaluations = 774 1547 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3714 | 1.3714 | 1.3714 | 0.0 | 85.99 Neigh | 0.023657 | 0.023657 | 0.023657 | 0.0 | 1.48 Comm | 0.043751 | 0.043751 | 0.043751 | 0.0 | 2.74 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.01 Modify | 0.0030828 | 0.0030828 | 0.0030828 | 0.0 | 0.19 Other | | 0.1528 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62899 ave 62899 max 62899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62899 Ave neighs/atom = 542.233 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 : 829223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829223 -16.626155 -16.626155 -48.946679 12.131065 -2.483912 -156.48719 -16.626155 0 829300 -16.626525 -16.626525 0.33416424 0.28296907 0.51391235 0.2056113 -16.626525 0 829400 -16.62653 -16.62653 -0.27030658 -0.16890499 -0.31525209 -0.32676265 -16.62653 0 829500 -16.626531 -16.626531 -0.55285184 -0.97004364 -0.087336818 -0.60117506 -16.626531 0 829600 -16.626531 -16.626531 0.074213129 0.050582831 0.020687854 0.1513687 -16.626531 0 829700 -16.626531 -16.626531 1.2213394e-07 -0.00039817389 0.00029769504 0.00010084525 -16.626531 0 829800 -16.626531 -16.626531 -1.4842262e-07 1.9707656e-06 4.0630553e-06 -6.4790887e-06 -16.626531 0 829900 -16.626531 -16.626531 -9.7925174e-08 2.898738e-08 -1.2920291e-07 -1.9355999e-07 -16.626531 0 829929 -16.626531 -16.626531 -5.7642063e-10 -1.0325175e-09 -3.1377766e-09 2.4410322e-09 -16.626531 0 Loop time of 1.48777 on 1 procs for 706 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6261547137 -16.6265305578 -16.6265305578 Force two-norm initial, final = 0.0977428 4.43304e-11 Force max component initial, final = 0.092487 9.44599e-12 Final line search alpha, max atom move = 0.5 4.72299e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2584 | 1.2584 | 1.2584 | 0.0 | 84.59 Neigh | 0.019166 | 0.019166 | 0.019166 | 0.0 | 1.29 Comm | 0.062795 | 0.062795 | 0.062795 | 0.0 | 4.22 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.05 Other | | 0.1465 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62876 ave 62876 max 62876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62876 Ave neighs/atom = 542.034 Neighbor list builds = 17 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829929 -16.633018 -16.633018 -59.432977 12.80959 -3.0633378 -188.04518 -16.633018 0 830000 -16.633561 -16.633561 -1.9571541 -5.4289588 4.0311733 -4.4736766 -16.633561 0 830100 -16.633571 -16.633571 -0.14121299 0.5445724 -0.23892013 -0.72929125 -16.633571 0 830200 -16.633571 -16.633571 -0.13663709 -0.12890236 0.75490337 -1.0359123 -16.633571 0 830300 -16.633571 -16.633571 -0.0047582018 -0.11532189 0.14745871 -0.046411426 -16.633571 0 830400 -16.633571 -16.633571 -4.3543682e-05 -0.00028791484 0.00013709932 2.0184477e-05 -16.633571 0 830500 -16.633571 -16.633571 -1.1865998e-06 -3.8251927e-06 -6.1388774e-07 8.7928095e-07 -16.633571 0 830508 -16.633571 -16.633571 -4.3249002e-08 -3.6672328e-08 -7.5218033e-08 -1.7856646e-08 -16.633571 0 Loop time of 1.02369 on 1 procs for 579 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 = -16.6330175796 -16.6335714216 -16.6335714216 Force two-norm initial, final = 0.117443 1.46866e-10 Force max component initial, final = 0.111102 4.44252e-11 Final line search alpha, max atom move = 1 4.44252e-11 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86079 | 0.86079 | 0.86079 | 0.0 | 84.09 Neigh | 0.019114 | 0.019114 | 0.019114 | 0.0 | 1.87 Comm | 0.03343 | 0.03343 | 0.03343 | 0.0 | 3.27 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.06 Other | | 0.1096 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62900 ave 62900 max 62900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62900 Ave neighs/atom = 542.241 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830508 -16.641247 -16.641247 -70.174051 11.839467 -3.0900555 -219.27157 -16.641247 0 830600 -16.642 -16.642 3.5127066 0.33803021 5.7352647 4.4648247 -16.642 0 830700 -16.642007 -16.642007 1.460059 1.2240886 2.7310324 0.42505609 -16.642007 0 830800 -16.642011 -16.642011 0.45051963 -0.93492774 0.27819654 2.0082901 -16.642011 0 830900 -16.642013 -16.642013 0.10593598 0.16556965 -0.29097032 0.44320862 -16.642013 0 831000 -16.642013 -16.642013 0.0050441176 0.016660205 -0.008227437 0.0066995854 -16.642013 0 831100 -16.642013 -16.642013 0.00045202076 0.0016064829 -0.00076993708 0.00051951646 -16.642013 0 831200 -16.642013 -16.642013 3.3080457e-06 1.3739516e-06 6.4392688e-06 2.1109166e-06 -16.642013 0 831215 -16.642013 -16.642013 2.9582403e-08 2.1351398e-08 5.2968952e-08 1.4426857e-08 -16.642013 0 Loop time of 1.316 on 1 procs for 707 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6412474687 -16.6420129481 -16.6420129481 Force two-norm initial, final = 0.136852 5.0036e-09 Force max component initial, final = 0.129501 8.5585e-10 Final line search alpha, max atom move = 0.5 4.27925e-10 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1226 | 1.1226 | 1.1226 | 0.0 | 85.31 Neigh | 0.027387 | 0.027387 | 0.027387 | 0.0 | 2.08 Comm | 0.042368 | 0.042368 | 0.042368 | 0.0 | 3.22 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.06 Other | | 0.1226 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62876 ave 62876 max 62876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62876 Ave neighs/atom = 542.034 Neighbor list builds = 21 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 : 831215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831215 -16.650863 -16.650863 -79.980145 9.1774626 -2.1246622 -246.99323 -16.650863 0 831300 -16.651848 -16.651848 -4.1201011 -7.908668 2.9293069 -7.3809422 -16.651848 0 831400 -16.651861 -16.651861 -0.012306107 -0.064497544 -0.0080635179 0.035642742 -16.651861 0 831500 -16.651861 -16.651861 -0.0040287428 -0.0069436057 -0.022344733 0.01720211 -16.651861 0 831600 -16.651861 -16.651861 -0.0015905884 -0.014770557 0.04647545 -0.036476657 -16.651861 0 831700 -16.651861 -16.651861 -0.0023138791 -0.00170882 -0.0011196596 -0.0041131578 -16.651861 0 831717 -16.651861 -16.651861 -0.008231288 0.0039568157 -0.01100174 -0.01764894 -16.651861 0 Loop time of 1.2198 on 1 procs for 502 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6508627574 -16.651861004 -16.651861004 Force two-norm initial, final = 0.154153 1.26314e-05 Force max component initial, final = 0.145806 1.04188e-05 Final line search alpha, max atom move = 1 1.04188e-05 Iterations, force evaluations = 502 1003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0454 | 1.0454 | 1.0454 | 0.0 | 85.70 Neigh | 0.035279 | 0.035279 | 0.035279 | 0.0 | 2.89 Comm | 0.049001 | 0.049001 | 0.049001 | 0.0 | 4.02 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.05 Other | | 0.08944 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 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 : 831717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831717 -16.66181 -16.66181 -88.513084 6.4517522 -1.2519593 -270.73904 -16.66181 0 831800 -16.663021 -16.663021 0.94901511 0.54004519 1.0732751 1.233725 -16.663021 0 831900 -16.66303 -16.66303 -0.37946473 -0.054080011 -0.47099638 -0.61331781 -16.66303 0 832000 -16.66303 -16.66303 0.17010809 0.25058774 -0.092157054 0.35189357 -16.66303 0 832100 -16.66303 -16.66303 0.25455668 0.27657068 0.35896399 0.12813536 -16.66303 0 832200 -16.66303 -16.66303 -0.00074129058 -0.0014154951 -0.0027983178 0.0019899411 -16.66303 0 832300 -16.66303 -16.66303 6.7456028e-07 2.1679824e-06 4.1824824e-06 -4.326784e-06 -16.66303 0 832328 -16.66303 -16.66303 -9.234693e-08 -4.8986368e-06 7.3283785e-06 -2.7067825e-06 -16.66303 0 Loop time of 1.26042 on 1 procs for 611 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 = -16.6618101542 -16.6630303831 -16.6630303831 Force two-norm initial, final = 0.169023 6.97765e-09 Force max component initial, final = 0.159741 4.3217e-09 Final line search alpha, max atom move = 1 4.3217e-09 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0391 | 1.0391 | 1.0391 | 0.0 | 82.44 Neigh | 0.039148 | 0.039148 | 0.039148 | 0.0 | 3.11 Comm | 0.044129 | 0.044129 | 0.044129 | 0.0 | 3.50 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.06 Other | | 0.1371 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832328 -16.673848 -16.673848 -94.038327 0.55938015 2.2554543 -284.92982 -16.673848 0 832400 -16.675228 -16.675228 16.878961 32.903094 15.848483 1.8853054 -16.675228 0 832500 -16.675235 -16.675235 1.0777099 0.29577807 1.8618091 1.0755425 -16.675235 0 832600 -16.675235 -16.675235 -0.095591623 0.46193083 -0.59579714 -0.15290855 -16.675235 0 832700 -16.675235 -16.675235 -0.0088828867 -0.010222613 -0.0074751505 -0.008950897 -16.675235 0 832754 -16.675235 -16.675235 2.4099454e-05 1.485677e-05 4.9313522e-05 8.1280695e-06 -16.675235 0 Loop time of 0.913941 on 1 procs for 426 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 = -16.6738480322 -16.6752350077 -16.6752350077 Force two-norm initial, final = 0.178087 3.42401e-07 Force max component initial, final = 0.168019 7.1323e-08 Final line search alpha, max atom move = 0.5 3.56615e-08 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75247 | 0.75247 | 0.75247 | 0.0 | 82.33 Neigh | 0.032697 | 0.032697 | 0.032697 | 0.0 | 3.58 Comm | 0.031165 | 0.031165 | 0.031165 | 0.0 | 3.41 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.06 Other | | 0.09698 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63066 ave 63066 max 63066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63066 Ave neighs/atom = 543.672 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 : 832754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832754 -16.686434 -16.686434 -97.310154 -9.4280116 4.5360754 -287.03853 -16.686434 0 832800 -16.687827 -16.687827 -8.8721948 -3.5239717 -26.650858 3.5582454 -16.687827 0 832900 -16.687867 -16.687867 -0.0032107246 -0.012520558 -0.11971581 0.1226042 -16.687867 0 833000 -16.687867 -16.687867 -0.00091400915 0.0024294919 -0.0099120845 0.0047405652 -16.687867 0 833100 -16.687867 -16.687867 -0.00046653645 -0.010498647 0.013918349 -0.0048193116 -16.687867 0 833200 -16.687867 -16.687867 -0.00044684083 -0.0014881127 5.6412302e-05 9.1177963e-05 -16.687867 0 833300 -16.687867 -16.687867 -7.5161446e-06 -9.4634393e-07 6.1357851e-06 -2.7737875e-05 -16.687867 0 833355 -16.687867 -16.687867 -7.8010352e-07 -8.3873792e-07 -1.855711e-06 3.5413831e-07 -16.687867 0 Loop time of 1.19792 on 1 procs for 601 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6864344688 -16.6878673989 -16.6878673989 Force two-norm initial, final = 0.179693 1.2282e-09 Force max component initial, final = 0.169165 1.09308e-09 Final line search alpha, max atom move = 1 1.09308e-09 Iterations, force evaluations = 601 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0123 | 1.0123 | 1.0123 | 0.0 | 84.50 Neigh | 0.014405 | 0.014405 | 0.014405 | 0.0 | 1.20 Comm | 0.041451 | 0.041451 | 0.041451 | 0.0 | 3.46 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.06 Other | | 0.1289 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63114 ave 63114 max 63114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63114 Ave neighs/atom = 544.086 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 : 833355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833355 -16.698644 -16.698644 -93.698831 -22.115266 10.220063 -269.20129 -16.698644 0 833400 -16.699859 -16.699859 -9.4802649 -17.190644 -32.639857 21.389707 -16.699859 0 833500 -16.699914 -16.699914 0.24937033 0.27238887 0.28574878 0.18997333 -16.699914 0 833600 -16.699914 -16.699914 -0.040070365 -0.024954461 -0.060618245 -0.034638388 -16.699914 0 833700 -16.699914 -16.699914 0.0060171956 0.0047434469 0.0047850853 0.0085230547 -16.699914 0 833800 -16.699914 -16.699914 3.6131255e-05 5.6985969e-05 1.209106e-06 5.0198691e-05 -16.699914 0 833900 -16.699914 -16.699914 1.926847e-07 2.1384698e-07 2.4803399e-07 1.1617314e-07 -16.699914 0 834000 -16.699914 -16.699914 1.2477126e-09 1.9702024e-09 1.7353247e-09 3.7610705e-11 -16.699914 0 834036 -16.699914 -16.699914 -2.4272288e-11 1.978279e-11 1.1071547e-09 -1.1997544e-09 -16.699914 0 Loop time of 1.37628 on 1 procs for 681 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 = -16.6986435243 -16.6999139441 -16.6999139441 Force two-norm initial, final = 0.169182 1.04407e-12 Force max component initial, final = 0.158563 7.06735e-13 Final line search alpha, max atom move = 1 7.06735e-13 Iterations, force evaluations = 681 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1319 | 1.1319 | 1.1319 | 0.0 | 82.25 Neigh | 0.039407 | 0.039407 | 0.039407 | 0.0 | 2.86 Comm | 0.051465 | 0.051465 | 0.051465 | 0.0 | 3.74 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.07 Other | | 0.1523 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834036 -16.709069 -16.709069 -78.151612 -34.406086 21.00188 -221.05063 -16.709069 0 834100 -16.709915 -16.709915 -21.70592 -4.2361633 -16.044005 -44.837593 -16.709915 0 834200 -16.709927 -16.709927 -0.66602658 -1.3507636 1.1317867 -1.7791029 -16.709927 0 834300 -16.709928 -16.709928 -0.20332562 -0.78122826 -0.076524976 0.24777637 -16.709928 0 834400 -16.709928 -16.709928 -0.066376348 -0.32596171 0.058770874 0.068061795 -16.709928 0 834493 -16.709928 -16.709928 0.0018931595 0.0016538647 0.007065385 -0.0030397712 -16.709928 0 Loop time of 0.882457 on 1 procs for 457 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 = -16.7090690472 -16.7099277597 -16.7099277597 Force two-norm initial, final = 0.140683 4.67221e-06 Force max component initial, final = 0.130133 4.15749e-06 Final line search alpha, max atom move = 1 4.15749e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72583 | 0.72583 | 0.72583 | 0.0 | 82.25 Neigh | 0.025897 | 0.025897 | 0.025897 | 0.0 | 2.93 Comm | 0.032619 | 0.032619 | 0.032619 | 0.0 | 3.70 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.07 Other | | 0.09742 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 Neighbor list builds = 19 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 : 834493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834493 -16.716019 -16.716019 -51.770822 -46.130203 34.040187 -143.22245 -16.716019 0 834500 -16.716264 -16.716264 4.2337894 15.08315 -4.1565193 1.7747374 -16.716264 0 834600 -16.716375 -16.716375 -0.10983475 0.75436996 -0.79002632 -0.29384789 -16.716375 0 834700 -16.716376 -16.716376 -0.011749173 -0.023878805 -0.11874582 0.1073771 -16.716376 0 834800 -16.716376 -16.716376 0.0050828503 0.00043760534 0.0072327203 0.0075782254 -16.716376 0 834848 -16.716376 -16.716376 1.3071964e-06 -9.3186302e-05 2.5081039e-06 9.4599787e-05 -16.716376 0 Loop time of 0.67126 on 1 procs for 355 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 = -16.7160194373 -16.7163761902 -16.7163761902 Force two-norm initial, final = 0.0960723 6.08157e-07 Force max component initial, final = 0.0842811 1.15908e-07 Final line search alpha, max atom move = 0.5 5.79541e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5447 | 0.5447 | 0.5447 | 0.0 | 81.15 Neigh | 0.024683 | 0.024683 | 0.024683 | 0.0 | 3.68 Comm | 0.025461 | 0.025461 | 0.025461 | 0.0 | 3.79 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.06 Other | | 0.07586 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 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 : 834848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834848 -16.718355 -16.718355 -17.290729 -55.411282 48.129699 -44.590603 -16.718355 0 834900 -16.718393 -16.718393 -0.20929596 0.61635557 -0.49181078 -0.75243268 -16.718393 0 835000 -16.718393 -16.718393 0.43220912 0.3771803 0.34024308 0.57920398 -16.718393 0 835100 -16.718393 -16.718393 0.02795115 0.1898711 0.10483774 -0.21085539 -16.718393 0 835200 -16.718393 -16.718393 0.01756772 -0.2262549 0.098311299 0.18064676 -16.718393 0 835300 -16.718393 -16.718393 -0.00014563564 -0.00024538379 -0.00033862969 0.00014710655 -16.718393 0 835400 -16.718393 -16.718393 -2.4842558e-07 -1.5502813e-07 -3.2932744e-07 -2.6092118e-07 -16.718393 0 835455 -16.718393 -16.718393 1.2490709e-07 -4.7543909e-08 -2.7673769e-08 4.4993896e-07 -16.718393 0 Loop time of 1.45061 on 1 procs for 607 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 = -16.7183551215 -16.7183933259 -16.7183933259 Force two-norm initial, final = 0.0514818 2.70406e-10 Force max component initial, final = 0.0325991 2.64708e-10 Final line search alpha, max atom move = 1 2.64708e-10 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2801 | 1.2801 | 1.2801 | 0.0 | 88.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044447 | 0.044447 | 0.044447 | 0.0 | 3.06 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.05 Other | | 0.1252 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 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 : 835455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835455 -16.716225 -16.716225 16.70393 -58.73431 57.997847 50.848254 -16.716225 0 835500 -16.716273 -16.716273 0.58072815 -0.45501664 1.5668089 0.63039222 -16.716273 0 835600 -16.716275 -16.716275 0.00054566933 0.30924141 0.012775668 -0.32038007 -16.716275 0 835700 -16.716275 -16.716275 0.0037788122 0.0045209472 0.01919532 -0.01237983 -16.716275 0 835746 -16.716275 -16.716275 0.00064798913 0.00026736233 0.0054168301 -0.0037402251 -16.716275 0 Loop time of 0.593588 on 1 procs for 291 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 = -16.716224657 -16.7162745887 -16.7162745887 Force two-norm initial, final = 0.0581953 4.09984e-06 Force max component initial, final = 0.0345512 3.18617e-06 Final line search alpha, max atom move = 1 3.18617e-06 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52718 | 0.52718 | 0.52718 | 0.0 | 88.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016551 | 0.016551 | 0.016551 | 0.0 | 2.79 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.06 Other | | 0.04945 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63226 ave 63226 max 63226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63226 Ave neighs/atom = 545.052 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 : 835746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835746 -16.710976 -16.710976 43.751711 -55.67918 61.685722 125.24859 -16.710976 0 835800 -16.711215 -16.711215 2.0397468 0.84333087 3.158 2.1179095 -16.711215 0 835900 -16.711221 -16.711221 0.1574493 -0.21461052 -0.13643473 0.82339316 -16.711221 0 836000 -16.711221 -16.711221 0.060496633 0.10870801 0.26110749 -0.1883256 -16.711221 0 836100 -16.711221 -16.711221 0.0014461925 -0.0038724436 -0.0093253084 0.01753633 -16.711221 0 836200 -16.711221 -16.711221 0.00074290239 0.00043308578 0.00085255755 0.00094306384 -16.711221 0 836300 -16.711221 -16.711221 0.00010312228 -0.00015255851 0.00046165539 2.6995378e-07 -16.711221 0 836400 -16.711221 -16.711221 2.7753558e-08 -1.2748024e-06 1.8731836e-06 -5.1512052e-07 -16.711221 0 836500 -16.711221 -16.711221 1.3390936e-07 6.0815424e-07 -4.270785e-06 4.0643589e-06 -16.711221 0 836600 -16.711221 -16.711221 -1.3295988e-08 -3.914441e-09 1.7524904e-08 -5.3498428e-08 -16.711221 0 836648 -16.711221 -16.711221 -7.2529746e-10 2.2154899e-09 -7.6759289e-10 -3.6237894e-09 -16.711221 0 Loop time of 1.49779 on 1 procs for 902 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7109757413 -16.7112207988 -16.7112207988 Force two-norm initial, final = 0.0926553 4.23733e-12 Force max component initial, final = 0.0736846 2.13177e-12 Final line search alpha, max atom move = 1 2.13177e-12 Iterations, force evaluations = 902 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2447 | 1.2447 | 1.2447 | 0.0 | 83.10 Neigh | 0.0093603 | 0.0093603 | 0.0093603 | 0.0 | 0.62 Comm | 0.063161 | 0.063161 | 0.063161 | 0.0 | 4.22 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.02 Modify | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.06 Other | | 0.1794 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836648 -16.704304 -16.704304 58.794327 -49.269226 59.243343 166.40886 -16.704304 0 836700 -16.7047 -16.7047 1.1071378 0.70750558 0.65850131 1.9554065 -16.7047 0 836800 -16.704709 -16.704709 0.071787601 -0.009712348 0.62469709 -0.39962194 -16.704709 0 836900 -16.704709 -16.704709 0.0020033315 0.0047842419 -0.0048501211 0.0060758738 -16.704709 0 837000 -16.704709 -16.704709 1.8262705e-06 1.4784263e-05 1.8130888e-05 -2.743634e-05 -16.704709 0 837014 -16.704709 -16.704709 9.0790396e-07 1.0596443e-06 1.0341238e-06 6.2994377e-07 -16.704709 0 Loop time of 0.657648 on 1 procs for 366 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7043038591 -16.7047090384 -16.7047090384 Force two-norm initial, final = 0.113781 3.35879e-08 Force max component initial, final = 0.0979186 6.90613e-09 Final line search alpha, max atom move = 0.5 3.45307e-09 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54862 | 0.54862 | 0.54862 | 0.0 | 83.42 Neigh | 0.014043 | 0.014043 | 0.014043 | 0.0 | 2.14 Comm | 0.021577 | 0.021577 | 0.021577 | 0.0 | 3.28 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.06 Other | | 0.07291 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837014 -16.697499 -16.697499 61.737499 -42.131532 53.487753 173.85628 -16.697499 0 837100 -16.697935 -16.697935 0.52983566 1.3882549 -1.7541135 1.9553656 -16.697935 0 837200 -16.697938 -16.697938 -1.222704 -2.0522849 -1.0606815 -0.55514569 -16.697938 0 837300 -16.697938 -16.697938 0.051159715 -0.022338808 -0.10125875 0.2770767 -16.697938 0 837400 -16.697938 -16.697938 0.015293519 -0.11459779 -0.1327678 0.29324615 -16.697938 0 837500 -16.697938 -16.697938 0.0010834418 0.0023334572 0.0020797877 -0.0011629194 -16.697938 0 837600 -16.697938 -16.697938 9.1865808e-06 1.0340064e-05 9.827159e-06 7.3925197e-06 -16.697938 0 837700 -16.697938 -16.697938 6.1440436e-07 5.2905761e-07 4.9605398e-07 8.181015e-07 -16.697938 0 837744 -16.697938 -16.697938 8.4818791e-08 2.0681882e-07 -1.2224596e-07 1.6988351e-07 -16.697938 0 Loop time of 1.58286 on 1 procs for 730 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 = -16.6974986126 -16.6979382522 -16.6979382522 Force two-norm initial, final = 0.116185 1.97777e-10 Force max component initial, final = 0.102328 1.21781e-10 Final line search alpha, max atom move = 1 1.21781e-10 Iterations, force evaluations = 730 1459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2879 | 1.2879 | 1.2879 | 0.0 | 81.37 Neigh | 0.015543 | 0.015543 | 0.015543 | 0.0 | 0.98 Comm | 0.09967 | 0.09967 | 0.09967 | 0.0 | 6.30 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.05 Other | | 0.1787 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837744 -16.69133 -16.69133 56.808665 -34.924022 44.910916 160.4391 -16.69133 0 837800 -16.691692 -16.691692 2.2219145 4.0140102 4.3424656 -1.6907324 -16.691692 0 837900 -16.691702 -16.691702 -0.17433802 -0.46675555 -0.70495056 0.64869205 -16.691702 0 838000 -16.691702 -16.691702 -0.23653657 -0.47629688 -0.040461866 -0.19285095 -16.691702 0 838100 -16.691702 -16.691702 -0.0010798491 -0.0027655088 -0.0032898125 0.002815774 -16.691702 0 838200 -16.691702 -16.691702 -5.2714628e-05 -0.00015693707 -7.3993895e-05 7.2787078e-05 -16.691702 0 838300 -16.691702 -16.691702 1.0093309e-06 -1.3501895e-05 4.6436542e-06 1.1886233e-05 -16.691702 0 838400 -16.691702 -16.691702 2.8743319e-06 3.1492733e-06 -1.9285383e-06 7.4022608e-06 -16.691702 0 838457 -16.691702 -16.691702 -9.539521e-10 -1.0031196e-07 -1.3721964e-07 2.3466974e-07 -16.691702 0 Loop time of 1.26663 on 1 procs for 713 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 = -16.6913299907 -16.6917022113 -16.6917022113 Force two-norm initial, final = 0.106055 4.08821e-10 Force max component initial, final = 0.0944582 1.38156e-10 Final line search alpha, max atom move = 0.5 6.90778e-11 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.075 | 1.075 | 1.075 | 0.0 | 84.87 Neigh | 0.011952 | 0.011952 | 0.011952 | 0.0 | 0.94 Comm | 0.044468 | 0.044468 | 0.044468 | 0.0 | 3.51 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.06 Other | | 0.1342 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 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 : 838457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838457 -16.686194 -16.686194 47.604459 -27.67135 35.310456 135.17427 -16.686194 0 838500 -16.686448 -16.686448 -4.5870753 -1.5680121 -7.1742656 -5.0189481 -16.686448 0 838600 -16.686458 -16.686458 0.0012040651 -0.073864259 0.01416626 0.063310195 -16.686458 0 838700 -16.686458 -16.686458 -0.0020467376 -0.015370472 -0.0040671031 0.013297362 -16.686458 0 838764 -16.686458 -16.686458 0.0012777512 -0.00043739596 0.00179976 0.0024708897 -16.686458 0 Loop time of 0.563489 on 1 procs for 307 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 = -16.6861939732 -16.686458443 -16.686458443 Force two-norm initial, final = 0.0887478 3.62822e-06 Force max component initial, final = 0.079605 1.45508e-06 Final line search alpha, max atom move = 1 1.45508e-06 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46596 | 0.46596 | 0.46596 | 0.0 | 82.69 Neigh | 0.012707 | 0.012707 | 0.012707 | 0.0 | 2.26 Comm | 0.02145 | 0.02145 | 0.02145 | 0.0 | 3.81 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.07 Other | | 0.0629 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 838764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838764 -16.682317 -16.682317 37.063713 -18.604472 26.376413 103.4192 -16.682317 0 838800 -16.682466 -16.682466 0.2155232 10.987746 0.023759073 -10.364936 -16.682466 0 838900 -16.682471 -16.682471 -0.078683522 -0.65584756 0.26395349 0.15584351 -16.682471 0 839000 -16.682471 -16.682471 -0.0014595322 -0.0056469289 -0.0019201434 0.0031884756 -16.682471 0 839100 -16.682471 -16.682471 -2.8717839e-05 -4.5587504e-05 -7.9591843e-05 3.9025829e-05 -16.682471 0 839126 -16.682471 -16.682471 1.1986227e-07 6.457112e-08 -5.4756193e-07 8.4257763e-07 -16.682471 0 Loop time of 0.652051 on 1 procs for 362 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6823167726 -16.6824714076 -16.6824714076 Force two-norm initial, final = 0.0674919 9.25717e-09 Force max component initial, final = 0.0609185 1.74918e-09 Final line search alpha, max atom move = 0.5 8.74591e-10 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52496 | 0.52496 | 0.52496 | 0.0 | 80.51 Neigh | 0.023357 | 0.023357 | 0.023357 | 0.0 | 3.58 Comm | 0.034814 | 0.034814 | 0.034814 | 0.0 | 5.34 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.06 Other | | 0.06844 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839126 -16.67979 -16.67979 22.901694 -14.254054 16.082739 66.876398 -16.67979 0 839200 -16.679855 -16.679855 -0.14672447 -0.47780803 -1.1959508 1.2335854 -16.679855 0 839300 -16.679856 -16.679856 0.16569787 -0.47211314 -0.048588977 1.0177957 -16.679856 0 839400 -16.679856 -16.679856 0.04569775 -0.022827239 0.15882837 0.0010921195 -16.679856 0 839500 -16.679856 -16.679856 -0.014240169 -0.0076930221 -0.015268973 -0.019758512 -16.679856 0 839529 -16.679856 -16.679856 0.0032823905 0.00089653879 0.0019856816 0.0069649511 -16.679856 0 Loop time of 0.72698 on 1 procs for 403 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 = -16.6797896929 -16.6798557191 -16.6798557191 Force two-norm initial, final = 0.0437704 4.52926e-06 Force max component initial, final = 0.0394004 4.10336e-06 Final line search alpha, max atom move = 1 4.10336e-06 Iterations, force evaluations = 403 805 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62494 | 0.62494 | 0.62494 | 0.0 | 85.96 Neigh | 0.002054 | 0.002054 | 0.002054 | 0.0 | 0.28 Comm | 0.024454 | 0.024454 | 0.024454 | 0.0 | 3.36 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.06 Other | | 0.07498 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 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 : 839529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839529 -16.67866 -16.67866 10.888785 -5.3435371 7.3322778 30.677613 -16.67866 0 839600 -16.678674 -16.678674 0.72606236 1.2903185 -0.63464169 1.5225103 -16.678674 0 839700 -16.678674 -16.678674 0.15360183 -0.044895365 0.20551372 0.30018712 -16.678674 0 839800 -16.678674 -16.678674 0.0048904936 0.003434462 0.009651545 0.0015854739 -16.678674 0 839900 -16.678674 -16.678674 0.0013843373 0.0021268367 0.0027466096 -0.00072043436 -16.678674 0 840000 -16.678674 -16.678674 0.00050536567 0.0013915162 0.00046570363 -0.00034112278 -16.678674 0 840100 -16.678674 -16.678674 9.2169424e-05 0.00017067054 0.00021910004 -0.00011326231 -16.678674 0 840200 -16.678674 -16.678674 5.9618498e-05 8.8915144e-05 0.00011749934 -2.7558992e-05 -16.678674 0 840300 -16.678674 -16.678674 -8.2085483e-07 -1.2912468e-06 -6.5422978e-07 -5.1708794e-07 -16.678674 0 840366 -16.678674 -16.678674 -3.6662174e-07 -1.1534962e-08 -6.8351091e-07 -4.0481935e-07 -16.678674 0 Loop time of 1.99591 on 1 procs for 837 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 = -16.6786603884 -16.6786743179 -16.6786743179 Force two-norm initial, final = 0.0199286 4.69075e-10 Force max component initial, final = 0.0180759 4.0276e-10 Final line search alpha, max atom move = 1 4.0276e-10 Iterations, force evaluations = 837 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6096 | 1.6096 | 1.6096 | 0.0 | 80.65 Neigh | 0.0042133 | 0.0042133 | 0.0042133 | 0.0 | 0.21 Comm | 0.10815 | 0.10815 | 0.10815 | 0.0 | 5.42 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.00095844 | 0.00095844 | 0.00095844 | 0.0 | 0.05 Other | | 0.2727 | | | 13.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 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 : 840366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840366 -16.678931 -16.678931 -2.1629528 1.1507995 -1.4240852 -6.2155728 -16.678931 0 840400 -16.678931 -16.678931 -0.11530329 0.22987257 -0.51697296 -0.058809484 -16.678931 0 840500 -16.678931 -16.678931 -0.0021315397 -0.0024928126 -0.0071695358 0.0032677293 -16.678931 0 840600 -16.678931 -16.678931 -3.9937125e-06 -9.2147592e-06 -3.1610522e-06 3.9467383e-07 -16.678931 0 840700 -16.678931 -16.678931 -4.4562945e-09 -2.5968621e-08 3.9641054e-09 8.6356316e-09 -16.678931 0 840768 -16.678931 -16.678931 -6.2503451e-10 -7.5983059e-11 -1.5786972e-09 -2.2042333e-10 -16.678931 0 Loop time of 0.638871 on 1 procs for 402 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 = -16.6789308838 -16.6789314489 -16.6789314489 Force two-norm initial, final = 0.00402726 1.13515e-12 Force max component initial, final = 0.00366255 9.30245e-13 Final line search alpha, max atom move = 1 9.30245e-13 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54226 | 0.54226 | 0.54226 | 0.0 | 84.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023812 | 0.023812 | 0.023812 | 0.0 | 3.73 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.07 Other | | 0.07224 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 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 : 840768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840768 -16.680609 -16.680609 -14.662286 8.0426423 -9.5204095 -42.509091 -16.680609 0 840800 -16.680634 -16.680634 1.0580969 4.2265862 0.25508625 -1.3073817 -16.680634 0 840900 -16.680636 -16.680636 -0.13387829 -0.729715 -0.89622897 1.2243091 -16.680636 0 841000 -16.680636 -16.680636 -0.022355952 -0.022204223 0.12686429 -0.17172792 -16.680636 0 841100 -16.680636 -16.680636 -0.0021223772 0.056183944 -0.020268677 -0.042282399 -16.680636 0 841200 -16.680636 -16.680636 -0.0082422076 -0.01050691 0.0075838082 -0.021803521 -16.680636 0 841287 -16.680636 -16.680636 0.00065957308 -0.0020080593 0.003769132 0.00021764652 -16.680636 0 Loop time of 0.934861 on 1 procs for 519 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 = -16.6806091938 -16.6806361376 -16.6806361376 Force two-norm initial, final = 0.0275453 3.25136e-06 Force max component initial, final = 0.0250484 2.2208e-06 Final line search alpha, max atom move = 1 2.2208e-06 Iterations, force evaluations = 519 1037 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79351 | 0.79351 | 0.79351 | 0.0 | 84.88 Neigh | 0.0038848 | 0.0038848 | 0.0038848 | 0.0 | 0.42 Comm | 0.041346 | 0.041346 | 0.041346 | 0.0 | 4.42 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.06 Other | | 0.09543 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 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 : 841287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841287 -16.683676 -16.683676 -26.310748 15.18139 -18.53763 -75.576005 -16.683676 0 841300 -16.68375 -16.68375 2.579903 -10.231097 21.146615 -3.1758089 -16.68375 0 841400 -16.683765 -16.683765 -0.11508092 -0.18755606 -0.059478449 -0.09820825 -16.683765 0 841500 -16.683765 -16.683765 -0.007945257 -0.026289363 -0.04703662 0.049490212 -16.683765 0 841600 -16.683765 -16.683765 -9.2625652e-05 4.0587106e-05 0.00017297862 -0.00049144269 -16.683765 0 841700 -16.683765 -16.683765 -0.0001060858 -0.00021836934 -6.4458964e-06 -9.3442169e-05 -16.683765 0 841800 -16.683765 -16.683765 -4.1593969e-07 1.7095858e-07 -1.6308723e-06 2.1209465e-07 -16.683765 0 841827 -16.683765 -16.683765 6.8611102e-07 1.1797546e-06 1.5225315e-07 7.263253e-07 -16.683765 0 Loop time of 0.932838 on 1 procs for 540 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 = -16.6836762359 -16.6837652698 -16.6837652698 Force two-norm initial, final = 0.0493584 8.2507e-10 Force max component initial, final = 0.0445295 6.94994e-10 Final line search alpha, max atom move = 1 6.94994e-10 Iterations, force evaluations = 540 1079 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78224 | 0.78224 | 0.78224 | 0.0 | 83.86 Neigh | 0.0086606 | 0.0086606 | 0.0086606 | 0.0 | 0.93 Comm | 0.035513 | 0.035513 | 0.035513 | 0.0 | 3.81 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.07 Other | | 0.1056 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62986 ave 62986 max 62986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62986 Ave neighs/atom = 542.983 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 : 841827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841827 -16.688054 -16.688054 -37.336146 20.716063 -26.491961 -106.23254 -16.688054 0 841900 -16.688233 -16.688233 -0.54146418 -0.49657684 -0.38647422 -0.74134148 -16.688233 0 842000 -16.688234 -16.688234 -0.041378807 -0.053387098 -0.036355604 -0.03439372 -16.688234 0 842100 -16.688234 -16.688234 -0.0083932909 -0.010908287 -0.0072215395 -0.0070500462 -16.688234 0 842125 -16.688234 -16.688234 0.00035777232 0.0005381128 -0.00053518036 0.0010703845 -16.688234 0 Loop time of 0.496635 on 1 procs for 298 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6880537879 -16.6882335107 -16.6882335107 Force two-norm initial, final = 0.069398 9.69841e-07 Force max component initial, final = 0.0625837 6.30599e-07 Final line search alpha, max atom move = 1 6.30599e-07 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40605 | 0.40605 | 0.40605 | 0.0 | 81.76 Neigh | 0.01603 | 0.01603 | 0.01603 | 0.0 | 3.23 Comm | 0.019 | 0.019 | 0.019 | 0.0 | 3.83 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.07 Other | | 0.05511 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63098 ave 63098 max 63098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63098 Ave neighs/atom = 543.948 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842125 -16.693594 -16.693594 -46.416471 27.212027 -34.560162 -131.90128 -16.693594 0 842200 -16.69387 -16.69387 -2.9885604 -4.5453231 0.74433437 -5.1646925 -16.69387 0 842300 -16.693876 -16.693876 -1.6660812 -1.8985806 -1.1611439 -1.938519 -16.693876 0 842400 -16.693877 -16.693877 -0.234317 -0.75793362 -0.45551413 0.51049675 -16.693877 0 842500 -16.693878 -16.693878 -0.31979434 -0.44920409 -0.16420549 -0.34597342 -16.693878 0 842597 -16.693878 -16.693878 0.0003262716 0.0015439175 0.0016289027 -0.0021940055 -16.693878 0 Loop time of 0.851177 on 1 procs for 472 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 = -16.6935943214 -16.6938782851 -16.6938782851 Force two-norm initial, final = 0.0865908 4.27095e-06 Force max component initial, final = 0.0776902 1.29232e-06 Final line search alpha, max atom move = 1 1.29232e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72439 | 0.72439 | 0.72439 | 0.0 | 85.10 Neigh | 0.011347 | 0.011347 | 0.011347 | 0.0 | 1.33 Comm | 0.029179 | 0.029179 | 0.029179 | 0.0 | 3.43 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.06 Other | | 0.08563 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63106 ave 63106 max 63106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63106 Ave neighs/atom = 544.017 Neighbor list builds = 10 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842597 -16.700025 -16.700025 -52.972633 33.213271 -42.418367 -149.7128 -16.700025 0 842600 -16.700102 -16.700102 13.390861 -155.65861 67.421428 128.40976 -16.700102 0 842700 -16.700398 -16.700398 -0.26801137 -0.15087857 -0.45085112 -0.2023044 -16.700398 0 842800 -16.700399 -16.700399 -0.30811866 -0.37968207 -0.42042654 -0.12424737 -16.700399 0 842900 -16.700399 -16.700399 -0.012536969 -0.028777384 -0.0078288527 -0.0010046697 -16.700399 0 842952 -16.700399 -16.700399 -9.4331419e-07 -0.00013977173 0.00013149716 5.444628e-06 -16.700399 0 Loop time of 0.695664 on 1 procs for 355 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7000248437 -16.7003988489 -16.7003988489 Force two-norm initial, final = 0.0990558 2.53903e-07 Force max component initial, final = 0.0881593 8.22732e-08 Final line search alpha, max atom move = 0.5 4.11366e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57428 | 0.57428 | 0.57428 | 0.0 | 82.55 Neigh | 0.016916 | 0.016916 | 0.016916 | 0.0 | 2.43 Comm | 0.023513 | 0.023513 | 0.023513 | 0.0 | 3.38 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.06 Other | | 0.08043 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63066 ave 63066 max 63066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63066 Ave neighs/atom = 543.672 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 : 842952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842952 -16.706822 -16.706822 -54.521181 40.420495 -49.261006 -154.72303 -16.706822 0 843000 -16.707214 -16.707214 3.4088361 6.4283028 -0.0064037862 3.8046092 -16.707214 0 843100 -16.707227 -16.707227 0.61874409 0.53910583 1.0729252 0.24420124 -16.707227 0 843200 -16.707227 -16.707227 -0.13343252 0.20212921 0.23859849 -0.84102526 -16.707227 0 843300 -16.707227 -16.707227 -0.097125358 -0.044817363 -0.063385016 -0.1831737 -16.707227 0 843400 -16.707227 -16.707227 -1.9002643e-05 0.00016764655 -0.00042974772 0.00020509324 -16.707227 0 843500 -16.707227 -16.707227 -5.9498527e-07 -9.3215068e-07 -1.09877e-06 2.4596487e-07 -16.707227 0 843600 -16.707227 -16.707227 4.5481367e-08 2.1062278e-07 -7.8909713e-08 4.7310317e-09 -16.707227 0 843687 -16.707227 -16.707227 5.328221e-09 4.1431035e-09 4.3868456e-09 7.4547138e-09 -16.707227 0 Loop time of 1.46819 on 1 procs for 735 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 = -16.7068220756 -16.7072274785 -16.7072274785 Force two-norm initial, final = 0.104044 1.57463e-11 Force max component initial, final = 0.091084 4.38878e-12 Final line search alpha, max atom move = 1 4.38878e-12 Iterations, force evaluations = 735 1469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2356 | 1.2356 | 1.2356 | 0.0 | 84.16 Neigh | 0.023795 | 0.023795 | 0.023795 | 0.0 | 1.62 Comm | 0.045169 | 0.045169 | 0.045169 | 0.0 | 3.08 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.05 Other | | 0.1626 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 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 : 843687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843687 -16.713089 -16.713089 -50.06613 46.515912 -54.526534 -142.18777 -16.713089 0 843700 -16.713369 -16.713369 1.2664896 -24.22715 54.29404 -26.267421 -16.713369 0 843800 -16.713428 -16.713428 -0.19133034 -0.19942173 0.78992651 -1.1644958 -16.713428 0 843900 -16.713429 -16.713429 0.003759394 0.18433645 -0.055349168 -0.1177091 -16.713429 0 844000 -16.713429 -16.713429 -0.017456745 -0.039699064 -0.037317431 0.02464626 -16.713429 0 844061 -16.713429 -16.713429 8.0156269e-05 0.0011383155 -5.3084627e-05 -0.00084476211 -16.713429 0 Loop time of 0.619518 on 1 procs for 374 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 = -16.7130891595 -16.7134290409 -16.7134290409 Force two-norm initial, final = 0.0985761 1.65806e-06 Force max component initial, final = 0.0836812 6.69629e-07 Final line search alpha, max atom move = 0.5 3.34815e-07 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51198 | 0.51198 | 0.51198 | 0.0 | 82.64 Neigh | 0.013952 | 0.013952 | 0.013952 | 0.0 | 2.25 Comm | 0.033172 | 0.033172 | 0.033172 | 0.0 | 5.35 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.06 Other | | 0.05994 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844061 -16.717516 -16.717516 -33.689569 52.700246 -56.459189 -97.309765 -16.717516 0 844100 -16.717676 -16.717676 0.34029726 0.83301336 0.073202091 0.11467633 -16.717676 0 844200 -16.717682 -16.717682 -0.30953547 -0.83716438 -0.35015524 0.25871321 -16.717682 0 844300 -16.717682 -16.717682 0.0021842356 0.019322083 0.0026893511 -0.015458727 -16.717682 0 844400 -16.717682 -16.717682 -9.3925512e-05 -0.00036448655 -0.00094339258 0.0010261026 -16.717682 0 844500 -16.717682 -16.717682 3.0067233e-05 9.1444163e-05 6.2847909e-05 -6.4090373e-05 -16.717682 0 844600 -16.717682 -16.717682 -3.7090741e-07 -2.1617761e-06 -1.5805184e-05 1.6854238e-05 -16.717682 0 844700 -16.717682 -16.717682 -8.4311502e-06 -7.8758789e-06 3.7361944e-06 -2.1153766e-05 -16.717682 0 844800 -16.717682 -16.717682 1.313174e-06 1.9198627e-06 -2.6567007e-06 4.67636e-06 -16.717682 0 844900 -16.717682 -16.717682 6.440014e-07 6.3811003e-07 6.7386867e-07 6.2002549e-07 -16.717682 0 845000 -16.717682 -16.717682 9.5622614e-09 4.3226258e-08 4.8582838e-08 -6.3122312e-08 -16.717682 0 845100 -16.717682 -16.717682 6.4565116e-09 1.0434919e-08 2.7748159e-08 -1.8813544e-08 -16.717682 0 845183 -16.717682 -16.717682 -1.2921264e-11 2.2427388e-09 -1.2972953e-09 -9.8420729e-10 -16.717682 0 Loop time of 2.30139 on 1 procs for 1122 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 = -16.7175159662 -16.7176824175 -16.7176824175 Force two-norm initial, final = 0.076169 1.64611e-12 Force max component initial, final = 0.057255 1.31907e-12 Final line search alpha, max atom move = 1 1.31907e-12 Iterations, force evaluations = 1122 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9947 | 1.9947 | 1.9947 | 0.0 | 86.67 Neigh | 0.0058367 | 0.0058367 | 0.0058367 | 0.0 | 0.25 Comm | 0.082994 | 0.082994 | 0.082994 | 0.0 | 3.61 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.01 Modify | 0.0012426 | 0.0012426 | 0.0012426 | 0.0 | 0.05 Other | | 0.2164 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 845183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845183 -16.718508 -16.718508 -5.2769491 56.806549 -53.676751 -18.960645 -16.718508 0 845200 -16.718521 -16.718521 1.008692 -1.9952475 0.36153361 4.6597899 -16.718521 0 845300 -16.718522 -16.718522 -0.010737617 -0.044035571 0.017386625 -0.0055639051 -16.718522 0 845400 -16.718522 -16.718522 -0.00046775312 -0.0013248143 0.00099046272 -0.0010689077 -16.718522 0 845500 -16.718522 -16.718522 -6.5184672e-06 -9.1902539e-06 2.9755041e-06 -1.3340652e-05 -16.718522 0 845600 -16.718522 -16.718522 4.4295859e-06 8.2587904e-06 1.4039423e-06 3.6260251e-06 -16.718522 0 845700 -16.718522 -16.718522 -1.9300223e-07 -1.2133955e-06 8.8870489e-07 -2.5431608e-07 -16.718522 0 845800 -16.718522 -16.718522 -2.3429504e-07 1.6113313e-07 -5.6279268e-07 -3.0122558e-07 -16.718522 0 845900 -16.718522 -16.718522 -5.2107626e-09 -3.3215109e-09 -7.7648307e-09 -4.5459462e-09 -16.718522 0 846000 -16.718522 -16.718522 1.5137558e-08 2.1580837e-08 1.2189509e-08 1.1642328e-08 -16.718522 0 846039 -16.718522 -16.718522 9.3564892e-10 6.3650252e-10 4.2244095e-10 1.7480033e-09 -16.718522 0 Loop time of 1.62351 on 1 procs for 856 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7185083901 -16.7185218417 -16.7185218417 Force two-norm initial, final = 0.04754 1.66701e-12 Force max component initial, final = 0.0334183 1.02834e-12 Final line search alpha, max atom move = 1 1.02834e-12 Iterations, force evaluations = 856 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3664 | 1.3664 | 1.3664 | 0.0 | 84.17 Neigh | 0.001894 | 0.001894 | 0.001894 | 0.0 | 0.12 Comm | 0.052969 | 0.052969 | 0.052969 | 0.0 | 3.26 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.02 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.06 Other | | 0.201 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 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 : 846039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846039 -16.714854 -16.714854 31.137099 55.906775 -45.909117 83.41364 -16.714854 0 846100 -16.714966 -16.714966 -4.5787147 -9.3253749 0.77299676 -5.1837661 -16.714966 0 846200 -16.714967 -16.714967 -0.025164255 -0.20496419 -0.090561291 0.22003272 -16.714967 0 846300 -16.714967 -16.714967 -0.025081566 -0.068732098 -0.020351729 0.01383913 -16.714967 0 846400 -16.714967 -16.714967 -0.0022246186 -0.013645476 -0.041981808 0.048953428 -16.714967 0 846500 -16.714967 -16.714967 9.3214618e-05 0.00018950026 9.5712688e-05 -5.5690931e-06 -16.714967 0 846552 -16.714967 -16.714967 1.7726352e-07 -1.638211e-07 4.6868126e-08 6.4874352e-07 -16.714967 0 Loop time of 1.31862 on 1 procs for 513 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 = -16.7148544425 -16.7149671607 -16.7149671607 Force two-norm initial, final = 0.0675255 8.87839e-10 Force max component initial, final = 0.0490696 3.81623e-10 Final line search alpha, max atom move = 1 3.81623e-10 Iterations, force evaluations = 513 1025 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0637 | 1.0637 | 1.0637 | 0.0 | 80.67 Neigh | 0.01088 | 0.01088 | 0.01088 | 0.0 | 0.83 Comm | 0.063262 | 0.063262 | 0.063262 | 0.0 | 4.80 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.01 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.05 Other | | 0.18 | | | 13.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 846552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846552 -16.70657 -16.70657 70.344977 49.174505 -34.000197 195.86062 -16.70657 0 846600 -16.707126 -16.707126 -2.1901271 -6.8680631 15.345406 -15.047725 -16.707126 0 846700 -16.707137 -16.707137 -0.066494005 0.63992556 -0.22783603 -0.61157155 -16.707137 0 846800 -16.707138 -16.707138 -0.057107504 -0.19807033 -0.092026441 0.11877426 -16.707138 0 846900 -16.707138 -16.707138 -0.026143709 -0.017172508 -0.13676531 0.075506695 -16.707138 0 847000 -16.707138 -16.707138 -0.00012118635 -0.00042112493 0.00045310895 -0.00039554307 -16.707138 0 847100 -16.707138 -16.707138 1.2059108e-06 4.9801066e-06 -6.0157714e-07 -7.6079688e-07 -16.707138 0 847200 -16.707138 -16.707138 7.6230927e-07 8.8900365e-07 5.5793804e-07 8.3998613e-07 -16.707138 0 847242 -16.707138 -16.707138 1.1107902e-08 -4.486677e-08 5.1219977e-08 2.6970498e-08 -16.707138 0 Loop time of 1.32669 on 1 procs for 690 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 = -16.7065701729 -16.7071375747 -16.7071375747 Force two-norm initial, final = 0.127985 6.6884e-11 Force max component initial, final = 0.115235 3.01477e-11 Final line search alpha, max atom move = 0.5 1.50738e-11 Iterations, force evaluations = 690 1379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0877 | 1.0877 | 1.0877 | 0.0 | 81.99 Neigh | 0.02647 | 0.02647 | 0.02647 | 0.0 | 2.00 Comm | 0.047298 | 0.047298 | 0.047298 | 0.0 | 3.57 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.02 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.06 Other | | 0.1641 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847242 -16.695059 -16.695059 102.1948 38.239031 -21.067592 289.41296 -16.695059 0 847300 -16.696199 -16.696199 3.8580864 -3.1173477 0.51658548 14.175021 -16.696199 0 847400 -16.696222 -16.696222 -0.21095688 0.19145604 -0.10374688 -0.72057981 -16.696222 0 847500 -16.696222 -16.696222 -0.015594463 0.0021220166 -0.014173317 -0.034732088 -16.696222 0 847600 -16.696222 -16.696222 -3.9898602e-05 -0.00063050267 0.00048135385 2.9453019e-05 -16.696222 0 847700 -16.696222 -16.696222 -7.5764311e-05 -0.00013466578 -6.2261303e-05 -3.0365855e-05 -16.696222 0 847800 -16.696222 -16.696222 -2.5899145e-07 -1.2523128e-07 -2.5619668e-07 -3.9554639e-07 -16.696222 0 847900 -16.696222 -16.696222 -4.8927537e-08 -5.6722925e-09 -5.6650611e-08 -8.4459706e-08 -16.696222 0 847942 -16.696222 -16.696222 -3.3031355e-08 -7.8518582e-08 -6.3158485e-08 4.2583003e-08 -16.696222 0 Loop time of 1.89092 on 1 procs for 700 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 = -16.6950593404 -16.6962221024 -16.6962221024 Force two-norm initial, final = 0.183416 6.47066e-11 Force max component initial, final = 0.170329 4.62348e-11 Final line search alpha, max atom move = 1 4.62348e-11 Iterations, force evaluations = 700 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5333 | 1.5333 | 1.5333 | 0.0 | 81.09 Neigh | 0.02477 | 0.02477 | 0.02477 | 0.0 | 1.31 Comm | 0.097338 | 0.097338 | 0.097338 | 0.0 | 5.15 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.04 Other | | 0.2346 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 Neighbor list builds = 17 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847942 -16.682224 -16.682224 118.19841 22.031759 -11.073983 343.63745 -16.682224 0 848000 -16.683763 -16.683763 0.93955044 -2.8399593 -0.57949173 6.2381023 -16.683763 0 848100 -16.683792 -16.683792 0.42633742 0.53347366 0.24960091 0.49593768 -16.683792 0 848200 -16.683793 -16.683793 0.80646108 0.80159657 1.1386111 0.47917561 -16.683793 0 848300 -16.683793 -16.683793 0.05861252 0.20351192 0.297603 -0.32527736 -16.683793 0 848400 -16.683794 -16.683794 -0.19295348 -0.02361027 -0.39532781 -0.15992237 -16.683794 0 848500 -16.683794 -16.683794 -0.025215892 0.047586464 -0.076809569 -0.046424572 -16.683794 0 848600 -16.683794 -16.683794 0.00073541808 0.0031415162 -7.088276e-05 -0.00086437922 -16.683794 0 848700 -16.683794 -16.683794 -0.00091313452 -0.00097618941 -0.00086935439 -0.00089385975 -16.683794 0 848800 -16.683794 -16.683794 -4.0025656e-05 -0.00026849285 0.00012116169 2.7254197e-05 -16.683794 0 848900 -16.683794 -16.683794 -8.5024951e-06 -1.5363811e-05 -9.6515298e-06 -4.92145e-07 -16.683794 0 849000 -16.683794 -16.683794 -2.2738701e-06 -2.2993579e-06 -2.25784e-06 -2.2644123e-06 -16.683794 0 849007 -16.683794 -16.683794 -4.4117297e-10 -5.7264624e-09 1.6165059e-08 -1.1762115e-08 -16.683794 0 Loop time of 2.32223 on 1 procs for 1065 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 = -16.6822238327 -16.6837936214 -16.6837936214 Force two-norm initial, final = 0.215939 1.00732e-09 Force max component initial, final = 0.202334 2.06499e-10 Final line search alpha, max atom move = 0.5 1.03249e-10 Iterations, force evaluations = 1065 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9002 | 1.9002 | 1.9002 | 0.0 | 81.83 Neigh | 0.066642 | 0.066642 | 0.066642 | 0.0 | 2.87 Comm | 0.094566 | 0.094566 | 0.094566 | 0.0 | 4.07 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.01 Modify | 0.0012081 | 0.0012081 | 0.0012081 | 0.0 | 0.05 Other | | 0.2593 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 Neighbor list builds = 23 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849007 -16.669488 -16.669488 121.81364 7.6455761 -3.9842221 361.77956 -16.669488 0 849100 -16.671165 -16.671165 1.5734123 10.766179 0.19600384 -6.2419462 -16.671165 0 849200 -16.671174 -16.671174 0.036744598 -0.31049413 0.27124676 0.14948116 -16.671174 0 849300 -16.671174 -16.671174 -0.012437368 -0.054126821 0.043800652 -0.026985934 -16.671174 0 849400 -16.671174 -16.671174 -0.0062930973 -0.016420194 -0.010603418 0.0081443195 -16.671174 0 849500 -16.671174 -16.671174 -0.0015322134 -0.0010670788 -0.0036261999 9.663846e-05 -16.671174 0 849510 -16.671174 -16.671174 -0.0011177014 -0.0028426733 0.0028532606 -0.0033636917 -16.671174 0 Loop time of 1.08128 on 1 procs for 503 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 = -16.669487698 -16.6711735562 -16.6711735562 Force two-norm initial, final = 0.226583 3.37005e-06 Force max component initial, final = 0.213131 1.98147e-06 Final line search alpha, max atom move = 1 1.98147e-06 Iterations, force evaluations = 503 1005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88778 | 0.88778 | 0.88778 | 0.0 | 82.10 Neigh | 0.051842 | 0.051842 | 0.051842 | 0.0 | 4.79 Comm | 0.035106 | 0.035106 | 0.035106 | 0.0 | 3.25 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.06 Other | | 0.1058 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 21 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 : 849510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849510 -16.657676 -16.657676 115.92739 -2.9533613 -0.98855756 351.72408 -16.657676 0 849600 -16.659237 -16.659237 2.039789 2.0927825 1.4493831 2.5772012 -16.659237 0 849700 -16.659244 -16.659244 0.26059197 0.7458277 0.10489683 -0.068948628 -16.659244 0 849800 -16.659245 -16.659245 0.22292217 0.17057662 0.07191586 0.42627404 -16.659245 0 849900 -16.659245 -16.659245 0.025622049 0.00087771058 0.033068013 0.042920423 -16.659245 0 850000 -16.659245 -16.659245 -0.0027393477 -0.0012026167 -0.0030608209 -0.0039546056 -16.659245 0 850071 -16.659245 -16.659245 0.00031788184 0.00033147708 9.1049627e-05 0.00053111882 -16.659245 0 Loop time of 1.33589 on 1 procs for 561 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 = -16.6576764191 -16.6592449851 -16.6592449851 Force two-norm initial, final = 0.219975 4.4317e-07 Force max component initial, final = 0.207327 3.13056e-07 Final line search alpha, max atom move = 1 3.13056e-07 Iterations, force evaluations = 561 1121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0704 | 1.0704 | 1.0704 | 0.0 | 80.13 Neigh | 0.053696 | 0.053696 | 0.053696 | 0.0 | 4.02 Comm | 0.072355 | 0.072355 | 0.072355 | 0.0 | 5.42 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.05 Other | | 0.1386 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 37 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 : 850071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850071 -16.647142 -16.647142 105.93333 -9.6208879 2.5053723 324.91551 -16.647142 0 850100 -16.648392 -16.648392 -1.3866279 10.439188 -37.319997 22.720925 -16.648392 0 850200 -16.648469 -16.648469 0.33750307 0.63496332 -0.50778904 0.88533492 -16.648469 0 850300 -16.64847 -16.64847 0.0056489268 0.024020169 0.0018766332 -0.0089500215 -16.64847 0 850400 -16.64847 -16.64847 0.023102072 0.011133932 0.022643665 0.035528618 -16.64847 0 850500 -16.64847 -16.64847 -0.0011818814 -0.0022219307 0.0034310745 -0.004754788 -16.64847 0 850600 -16.64847 -16.64847 0.00035707467 0.00030120972 0.0002784804 0.00049153389 -16.64847 0 850700 -16.64847 -16.64847 -2.4341022e-05 -4.0419475e-05 -4.2201984e-05 9.598393e-06 -16.64847 0 850800 -16.64847 -16.64847 -2.6309412e-06 -1.6104543e-08 -6.5141253e-06 -1.3625938e-06 -16.64847 0 850844 -16.64847 -16.64847 -1.3057267e-08 1.0809294e-08 -2.4931872e-08 -2.5049221e-08 -16.64847 0 Loop time of 1.37606 on 1 procs for 773 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6471415653 -16.6484696201 -16.6484696201 Force two-norm initial, final = 0.203038 4.21621e-11 Force max component initial, final = 0.191634 1.47735e-11 Final line search alpha, max atom move = 1 1.47735e-11 Iterations, force evaluations = 773 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1438 | 1.1438 | 1.1438 | 0.0 | 83.12 Neigh | 0.04578 | 0.04578 | 0.04578 | 0.0 | 3.33 Comm | 0.044901 | 0.044901 | 0.044901 | 0.0 | 3.26 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.06 Other | | 0.1405 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 27 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 : 850844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850844 -16.650936 -16.650936 -21.986853 -5.0389191 7.100073 -68.021714 -16.650936 0 850900 -16.651 -16.651 2.6632625 3.3844367 -0.72447321 5.3298242 -16.651 0 851000 -16.651005 -16.651005 0.39313539 0.56890337 -0.066903528 0.67740634 -16.651005 0 851100 -16.651005 -16.651005 -0.030972791 -0.083516807 -0.13312942 0.12372785 -16.651005 0 851200 -16.651005 -16.651005 0.00026196615 -0.0049918054 0.033308651 -0.027530947 -16.651005 0 851300 -16.651005 -16.651005 -0.0038190973 -0.006655286 0.003127518 -0.007929524 -16.651005 0 851400 -16.651005 -16.651005 -0.0016235143 -0.0011672485 -0.002088948 -0.0016143463 -16.651005 0 851500 -16.651005 -16.651005 -9.4878433e-05 -9.8774531e-05 -0.00011044747 -7.5413292e-05 -16.651005 0 851595 -16.651005 -16.651005 5.088942e-06 9.0012608e-06 4.8208376e-06 1.4447275e-06 -16.651005 0 Loop time of 1.646 on 1 procs for 751 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 = -16.6509364925 -16.6510053615 -16.6510053615 Force two-norm initial, final = 0.0427624 7.16166e-09 Force max component initial, final = 0.0401411 5.31117e-09 Final line search alpha, max atom move = 1 5.31117e-09 Iterations, force evaluations = 751 1501 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3948 | 1.3948 | 1.3948 | 0.0 | 84.74 Neigh | 0.010545 | 0.010545 | 0.010545 | 0.0 | 0.64 Comm | 0.055773 | 0.055773 | 0.055773 | 0.0 | 3.39 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.05 Other | | 0.1839 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 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 : 851595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851595 -16.640558 -16.640558 93.705606 -12.292403 4.7132727 288.69595 -16.640558 0 851600 -16.641227 -16.641227 -161.62032 -160.11852 -142.58362 -182.15882 -16.641227 0 851700 -16.641599 -16.641599 -2.9696649 -4.3178112 -0.36755437 -4.2236291 -16.641599 0 851800 -16.641601 -16.641601 -1.1519124 -2.2268714 -0.24249781 -0.98636801 -16.641601 0 851900 -16.641601 -16.641601 0.067842058 -0.01656484 -0.41857318 0.63866419 -16.641601 0 852000 -16.641601 -16.641601 -0.013687794 -0.017752001 -0.011178978 -0.012132401 -16.641601 0 852100 -16.641601 -16.641601 -0.00016047175 -0.0001280636 -0.00012821975 -0.00022513189 -16.641601 0 852152 -16.641601 -16.641601 -7.948946e-06 -8.0939091e-06 -6.4221638e-06 -9.330765e-06 -16.641601 0 Loop time of 0.856897 on 1 procs for 557 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 = -16.6405582785 -16.6416012835 -16.6416012835 Force two-norm initial, final = 0.180225 9.85096e-09 Force max component initial, final = 0.170343 5.50548e-09 Final line search alpha, max atom move = 1 5.50548e-09 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72028 | 0.72028 | 0.72028 | 0.0 | 84.06 Neigh | 0.010843 | 0.010843 | 0.010843 | 0.0 | 1.27 Comm | 0.031986 | 0.031986 | 0.031986 | 0.0 | 3.73 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.06 Other | | 0.09309 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 9 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 : 852152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852152 -16.632813 -16.632813 78.473598 -16.451686 5.256902 246.61558 -16.632813 0 852200 -16.633565 -16.633565 -6.0251545 -6.7415123 -0.61727333 -10.716678 -16.633565 0 852300 -16.633587 -16.633587 -0.41462992 0.22730596 -0.65713581 -0.8140599 -16.633587 0 852400 -16.633587 -16.633587 -0.24755187 -0.40189198 -0.027457456 -0.31330619 -16.633587 0 852500 -16.633587 -16.633587 -0.01525715 -0.02118405 -0.016912677 -0.0076747234 -16.633587 0 852600 -16.633587 -16.633587 0.0094819521 0.01924569 -0.0071539564 0.016354123 -16.633587 0 852700 -16.633587 -16.633587 0.0026458111 0.0031239023 0.0015517462 0.0032617849 -16.633587 0 852800 -16.633587 -16.633587 0.00062391978 0.0018973088 -0.0002230394 0.00019748996 -16.633587 0 852871 -16.633587 -16.633587 1.0340665e-05 7.1320611e-06 6.8054286e-06 1.7084504e-05 -16.633587 0 Loop time of 1.23696 on 1 procs for 719 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6328130063 -16.6335869658 -16.6335869658 Force two-norm initial, final = 0.154157 1.10793e-07 Force max component initial, final = 0.145587 2.6934e-08 Final line search alpha, max atom move = 0.5 1.3467e-08 Iterations, force evaluations = 719 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0557 | 1.0557 | 1.0557 | 0.0 | 85.34 Neigh | 0.026231 | 0.026231 | 0.026231 | 0.0 | 2.12 Comm | 0.041036 | 0.041036 | 0.041036 | 0.0 | 3.32 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.06 Other | | 0.1131 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62898 ave 62898 max 62898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62898 Ave neighs/atom = 542.224 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852871 -16.62641 -16.62641 65.028551 -15.28856 4.4536867 205.92053 -16.62641 0 852900 -16.626916 -16.626916 -15.689202 -13.876881 -14.328245 -18.862479 -16.626916 0 853000 -16.626953 -16.626953 0.37212145 -0.34750366 0.1868509 1.2770171 -16.626953 0 853100 -16.626953 -16.626953 0.32483338 0.78817871 -0.1934263 0.37974774 -16.626953 0 853200 -16.626953 -16.626953 0.095114801 -0.052531827 0.19759217 0.14028406 -16.626953 0 853300 -16.626953 -16.626953 0.022804023 -0.019000145 0.0043711017 0.083041112 -16.626953 0 853400 -16.626953 -16.626953 0.003345821 0.0009785028 0.0058311662 0.0032277939 -16.626953 0 853500 -16.626953 -16.626953 -4.772657e-05 -0.00057210716 0.00080307202 -0.00037414457 -16.626953 0 853600 -16.626953 -16.626953 -1.2050849e-05 -1.3889402e-05 -1.9031789e-05 -3.2313562e-06 -16.626953 0 853608 -16.626953 -16.626953 -1.1009549e-05 6.4301545e-06 -1.1757204e-05 -2.7701597e-05 -16.626953 0 Loop time of 1.30355 on 1 procs for 737 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 = -16.6264095651 -16.6269533254 -16.6269533254 Force two-norm initial, final = 0.12868 2.4481e-08 Force max component initial, final = 0.121615 1.63604e-08 Final line search alpha, max atom move = 1 1.63604e-08 Iterations, force evaluations = 737 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0948 | 1.0948 | 1.0948 | 0.0 | 83.99 Neigh | 0.015299 | 0.015299 | 0.015299 | 0.0 | 1.17 Comm | 0.042957 | 0.042957 | 0.042957 | 0.0 | 3.30 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.06 Other | | 0.1495 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853608 -16.621307 -16.621307 50.541753 -14.954797 3.0230838 163.55697 -16.621307 0 853700 -16.621657 -16.621657 -0.20891847 -2.3057095 -2.4656076 4.1445616 -16.621657 0 853800 -16.621658 -16.621658 -0.27181008 -0.21877626 -0.18940871 -0.40724528 -16.621658 0 853900 -16.621658 -16.621658 -0.0027366036 -0.002956064 -0.0055473266 0.00029357981 -16.621658 0 853929 -16.621658 -16.621658 0.00051892954 0.0025324872 0.00022348981 -0.0011991884 -16.621658 0 Loop time of 0.79927 on 1 procs for 321 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6213074181 -16.6216578495 -16.6216578495 Force two-norm initial, final = 0.102345 1.67043e-06 Force max component initial, final = 0.0966316 1.49672e-06 Final line search alpha, max atom move = 1 1.49672e-06 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6425 | 0.6425 | 0.6425 | 0.0 | 80.39 Neigh | 0.01318 | 0.01318 | 0.01318 | 0.0 | 1.65 Comm | 0.019357 | 0.019357 | 0.019357 | 0.0 | 2.42 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.012595 | 0.012595 | 0.012595 | 0.0 | 1.58 Other | | 0.1116 | | | 13.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853929 -16.61745 -16.61745 38.656561 -11.335079 2.8102782 124.49448 -16.61745 0 854000 -16.617654 -16.617654 -2.9137528 -5.6068781 -1.3286277 -1.8057525 -16.617654 0 854100 -16.617654 -16.617654 -0.056191676 0.06117311 -0.0086316081 -0.22111653 -16.617654 0 854200 -16.617654 -16.617654 -0.026376987 -0.032900697 -0.04723923 0.0010089647 -16.617654 0 854284 -16.617654 -16.617654 3.8073737e-07 4.363876e-06 -2.1939449e-06 -1.027719e-06 -16.617654 0 Loop time of 0.723397 on 1 procs for 355 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 = -16.6174500374 -16.6176543833 -16.6176543833 Force two-norm initial, final = 0.0778344 1.1668e-07 Force max component initial, final = 0.0735749 3.10869e-08 Final line search alpha, max atom move = 0.5 1.55435e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57289 | 0.57289 | 0.57289 | 0.0 | 79.19 Neigh | 0.049924 | 0.049924 | 0.049924 | 0.0 | 6.90 Comm | 0.023868 | 0.023868 | 0.023868 | 0.0 | 3.30 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.05 Other | | 0.07621 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62986 ave 62986 max 62986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62986 Ave neighs/atom = 542.983 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 : 854284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854284 -16.614791 -16.614791 26.650056 -8.4146842 2.5125866 85.852266 -16.614791 0 854300 -16.614875 -16.614875 9.1240241 14.997506 11.978332 0.39623472 -16.614875 0 854400 -16.614889 -16.614889 -0.71903004 -2.3407858 -0.16506808 0.3487638 -16.614889 0 854500 -16.614889 -16.614889 -0.15020157 -0.52104067 0.53121035 -0.46077438 -16.614889 0 854600 -16.61489 -16.61489 -0.083585676 -0.057961512 0.043665744 -0.23646126 -16.61489 0 854700 -16.61489 -16.61489 -0.02017446 -0.040246739 -0.02512722 0.0048505797 -16.61489 0 854800 -16.61489 -16.61489 1.1724964e-05 8.3698868e-06 -3.1982424e-06 3.0003247e-05 -16.61489 0 854900 -16.61489 -16.61489 1.529654e-08 3.9315977e-08 7.8649291e-09 -1.291287e-09 -16.61489 0 855000 -16.61489 -16.61489 4.0320033e-10 -1.2790844e-10 -2.2588287e-09 3.5963382e-09 -16.61489 0 855008 -16.61489 -16.61489 3.1250428e-09 7.2601845e-09 3.3753722e-09 -1.2604282e-09 -16.61489 0 Loop time of 1.56323 on 1 procs for 724 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 = -16.6147912495 -16.6148896786 -16.6148896786 Force two-norm initial, final = 0.0536877 4.86367e-12 Force max component initial, final = 0.0507496 4.29246e-12 Final line search alpha, max atom move = 1 4.29246e-12 Iterations, force evaluations = 724 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3053 | 1.3053 | 1.3053 | 0.0 | 83.50 Neigh | 0.0088906 | 0.0088906 | 0.0088906 | 0.0 | 0.57 Comm | 0.071103 | 0.071103 | 0.071103 | 0.0 | 4.55 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.02 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.05 Other | | 0.1769 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 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 : 855008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855008 -16.61329 -16.61329 15.400597 -3.2910711 0.94965216 48.54321 -16.61329 0 855100 -16.613322 -16.613322 0.11794211 0.12563123 0.049071367 0.17912374 -16.613322 0 855200 -16.613322 -16.613322 -0.15705887 -0.15250476 -0.071960966 -0.24671088 -16.613322 0 855300 -16.613322 -16.613322 0.0042484297 0.035076121 0.0003679884 -0.022698821 -16.613322 0 855400 -16.613322 -16.613322 0.001340649 0.00070544637 0.00087449796 0.0024420027 -16.613322 0 855500 -16.613322 -16.613322 2.0284219e-06 2.0735626e-06 1.753064e-06 2.2586392e-06 -16.613322 0 855600 -16.613322 -16.613322 1.3797098e-06 1.9943312e-06 2.2708921e-06 -1.2609387e-07 -16.613322 0 855700 -16.613322 -16.613322 2.165768e-08 1.1008108e-08 9.7790107e-09 4.418592e-08 -16.613322 0 855716 -16.613322 -16.613322 6.2983992e-10 -2.3487853e-09 4.5207913e-09 -2.8248625e-10 -16.613322 0 Loop time of 1.27403 on 1 procs for 708 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 = -16.6132902995 -16.6133220741 -16.6133220741 Force two-norm initial, final = 0.0302603 3.79504e-12 Force max component initial, final = 0.0286999 2.67304e-12 Final line search alpha, max atom move = 1 2.67304e-12 Iterations, force evaluations = 708 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0636 | 1.0636 | 1.0636 | 0.0 | 83.48 Neigh | 0.0058806 | 0.0058806 | 0.0058806 | 0.0 | 0.46 Comm | 0.045116 | 0.045116 | 0.045116 | 0.0 | 3.54 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.07 Other | | 0.1585 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855716 -16.612942 -16.612942 3.612307 -1.3728008 0.50407511 11.705647 -16.612942 0 855800 -16.612944 -16.612944 0.0012731255 -0.052562885 0.037003843 0.019378419 -16.612944 0 855900 -16.612944 -16.612944 -0.00020652577 0.00026254538 0.00037718732 -0.00125931 -16.612944 0 856000 -16.612944 -16.612944 -2.9033268e-06 -3.2808805e-06 -1.3116945e-06 -4.1174053e-06 -16.612944 0 856100 -16.612944 -16.612944 -7.8177414e-07 -1.0777472e-06 -5.0799975e-07 -7.5957548e-07 -16.612944 0 856200 -16.612944 -16.612944 -3.3592479e-09 -2.7279126e-08 1.2017767e-08 5.1836157e-09 -16.612944 0 856299 -16.612944 -16.612944 1.6410204e-09 4.9506499e-09 -1.4599104e-09 1.4323218e-09 -16.612944 0 Loop time of 1.0912 on 1 procs for 583 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 = -16.6129417215 -16.6129436212 -16.6129436212 Force two-norm initial, final = 0.00733628 3.30738e-12 Force max component initial, final = 0.00692133 2.9273e-12 Final line search alpha, max atom move = 1 2.9273e-12 Iterations, force evaluations = 583 1165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92599 | 0.92599 | 0.92599 | 0.0 | 84.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035038 | 0.035038 | 0.035038 | 0.0 | 3.21 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.06 Other | | 0.1294 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 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 : 856299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856299 -16.613733 -16.613733 -6.9069702 2.9766178 -0.27263274 -23.424896 -16.613733 0 856300 -16.613733 -16.613733 3.8647809 5.5223658 4.4680156 1.6039612 -16.613733 0 856400 -16.61374 -16.61374 0.017674854 -0.21959948 0.15418396 0.11844008 -16.61374 0 856500 -16.61374 -16.61374 -0.053637819 -0.099357879 -0.002352071 -0.059203508 -16.61374 0 856600 -16.61374 -16.61374 0.0012127405 -0.0073023002 0.0089869789 0.0019535429 -16.61374 0 856700 -16.61374 -16.61374 0.0002077459 0.0009996134 -0.00058494464 0.00020856895 -16.61374 0 856800 -16.61374 -16.61374 9.7799184e-05 3.1043786e-05 0.00015198939 0.00011036437 -16.61374 0 856900 -16.61374 -16.61374 -2.3168721e-05 -2.4371743e-05 5.2597868e-05 -9.7732289e-05 -16.61374 0 857000 -16.61374 -16.61374 -6.0708577e-06 -3.7139856e-06 -1.09189e-05 -3.5796873e-06 -16.61374 0 857005 -16.61374 -16.61374 9.6598034e-09 1.6347666e-07 -1.4833435e-08 -1.1966381e-07 -16.61374 0 Loop time of 1.37544 on 1 procs for 706 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 = -16.6137327012 -16.6137404931 -16.6137404931 Force two-norm initial, final = 0.0146924 2.68348e-09 Force max component initial, final = 0.013851 5.99923e-10 Final line search alpha, max atom move = 0.5 2.99962e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1664 | 1.1664 | 1.1664 | 0.0 | 84.80 Neigh | 0.005053 | 0.005053 | 0.005053 | 0.0 | 0.37 Comm | 0.055185 | 0.055185 | 0.055185 | 0.0 | 4.01 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.06 Other | | 0.1478 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857005 -16.615669 -16.615669 -17.865571 5.976594 -1.331846 -58.24146 -16.615669 0 857100 -16.615716 -16.615716 2.0854565 1.6069704 2.7229249 1.9264742 -16.615716 0 857200 -16.615717 -16.615717 -0.48837749 -0.33615677 -0.26678403 -0.86219167 -16.615717 0 857300 -16.615717 -16.615717 0.059055664 0.060528377 -0.058837648 0.17547626 -16.615717 0 857400 -16.615717 -16.615717 0.006487913 0.008334587 -0.039013953 0.050143105 -16.615717 0 857500 -16.615717 -16.615717 4.3435623e-05 0.000374505 -4.3313812e-05 -0.00020088432 -16.615717 0 857600 -16.615717 -16.615717 -1.6797876e-06 9.9842163e-07 -5.4949329e-06 -5.428516e-07 -16.615717 0 857627 -16.615717 -16.615717 -4.6544044e-09 -1.6338825e-07 9.0391245e-08 5.9033792e-08 -16.615717 0 Loop time of 0.925285 on 1 procs for 622 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6156687182 -16.6157173142 -16.6157173142 Force two-norm initial, final = 0.0364179 3.82253e-10 Force max component initial, final = 0.0344363 9.65939e-11 Final line search alpha, max atom move = 1 9.65939e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78489 | 0.78489 | 0.78489 | 0.0 | 84.83 Neigh | 0.0059538 | 0.0059538 | 0.0059538 | 0.0 | 0.64 Comm | 0.03483 | 0.03483 | 0.03483 | 0.0 | 3.76 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.06 Other | | 0.09886 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 857627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857627 -16.618781 -16.618781 -28.703258 8.0093372 -2.2194801 -91.89963 -16.618781 0 857700 -16.6189 -16.6189 -1.5934725 -1.0528252 1.1640041 -4.8915964 -16.6189 0 857800 -16.618905 -16.618905 0.10947661 0.091356516 0.37125508 -0.13418178 -16.618905 0 857900 -16.618905 -16.618905 -0.013843718 -0.015789039 0.014495515 -0.040237629 -16.618905 0 858000 -16.618905 -16.618905 5.0315245e-05 -0.00022404066 0.00044748026 -7.2493862e-05 -16.618905 0 858005 -16.618905 -16.618905 -4.1812642e-06 -7.142066e-06 -2.3651787e-05 1.825006e-05 -16.618905 0 Loop time of 0.831438 on 1 procs for 378 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 = -16.6187812569 -16.618905111 -16.618905111 Force two-norm initial, final = 0.0574155 1.98737e-07 Force max component initial, final = 0.054331 4.80678e-08 Final line search alpha, max atom move = 0.5 2.40339e-08 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70989 | 0.70989 | 0.70989 | 0.0 | 85.38 Neigh | 0.012094 | 0.012094 | 0.012094 | 0.0 | 1.45 Comm | 0.022967 | 0.022967 | 0.022967 | 0.0 | 2.76 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.05 Other | | 0.08597 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 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 : 858005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858005 -16.623111 -16.623111 -38.784121 10.490827 -1.8484404 -124.99475 -16.623111 0 858100 -16.623345 -16.623345 -0.036005488 -0.095841828 0.07960859 -0.091783225 -16.623345 0 858200 -16.623345 -16.623345 0.0056129808 0.042910734 0.00529765 -0.031369442 -16.623345 0 858300 -16.623345 -16.623345 0.00037070625 0.00040721337 -0.0012352929 0.0019401983 -16.623345 0 858366 -16.623345 -16.623345 -1.146762e-06 2.0982472e-05 -6.0440308e-06 -1.8378727e-05 -16.623345 0 Loop time of 0.824021 on 1 procs for 361 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6231111119 -16.6233448472 -16.6233448472 Force two-norm initial, final = 0.0780761 5.64645e-08 Force max component initial, final = 0.0738828 1.2399e-08 Final line search alpha, max atom move = 0.5 6.19951e-09 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68335 | 0.68335 | 0.68335 | 0.0 | 82.93 Neigh | 0.029361 | 0.029361 | 0.029361 | 0.0 | 3.56 Comm | 0.036441 | 0.036441 | 0.036441 | 0.0 | 4.42 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.05 Other | | 0.07441 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62899 ave 62899 max 62899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62899 Ave neighs/atom = 542.233 Neighbor list builds = 17 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858366 -16.628705 -16.628705 -50.17766 11.747004 -4.2017927 -158.07819 -16.628705 0 858400 -16.629064 -16.629064 -13.289286 -19.27035 -14.713444 -5.8840653 -16.629064 0 858500 -16.629085 -16.629085 -0.0081613284 0.76798166 -0.75084785 -0.041617799 -16.629085 0 858600 -16.629085 -16.629085 -0.034413772 -0.095628065 -0.0021031658 -0.0055100851 -16.629085 0 858700 -16.629085 -16.629085 0.0033485034 0.0027794994 0.002691203 0.0045748079 -16.629085 0 858800 -16.629085 -16.629085 0.0006316477 0.00029715799 0.00067690652 0.00092087859 -16.629085 0 858900 -16.629085 -16.629085 2.7008124e-07 -4.7591474e-06 4.1675738e-06 1.4018173e-06 -16.629085 0 859000 -16.629085 -16.629085 -9.9695718e-10 -1.0791377e-08 1.6523335e-08 -8.72283e-09 -16.629085 0 859058 -16.629085 -16.629085 2.0409558e-10 2.2145248e-10 5.7679031e-10 -1.8595607e-10 -16.629085 0 Loop time of 1.17788 on 1 procs for 692 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 = -16.6287049985 -16.6290854161 -16.6290854161 Force two-norm initial, final = 0.0986997 6.72214e-13 Force max component initial, final = 0.0934141 3.40746e-13 Final line search alpha, max atom move = 1 3.40746e-13 Iterations, force evaluations = 692 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9871 | 0.9871 | 0.9871 | 0.0 | 83.80 Neigh | 0.011224 | 0.011224 | 0.011224 | 0.0 | 0.95 Comm | 0.063413 | 0.063413 | 0.063413 | 0.0 | 5.38 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.06 Other | | 0.1153 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62852 ave 62852 max 62852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62852 Ave neighs/atom = 541.828 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 : 859058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859058 -16.635625 -16.635625 -59.448937 13.610791 -3.7311896 -188.22641 -16.635625 0 859100 -16.636154 -16.636154 4.7753822 0.69158492 7.8313209 5.8032408 -16.636154 0 859200 -16.63618 -16.63618 -0.44933067 -2.5171572 -0.65408062 1.8232458 -16.63618 0 859300 -16.636181 -16.636181 -0.10831989 -1.0034021 0.61760869 0.060833733 -16.636181 0 859400 -16.636181 -16.636181 -0.085337248 -0.08167912 0.054962993 -0.22929562 -16.636181 0 859471 -16.636181 -16.636181 -0.0006680911 0.0092848273 -0.0056687778 -0.0056203229 -16.636181 0 Loop time of 0.612737 on 1 procs for 413 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6356247105 -16.63618088 -16.63618088 Force two-norm initial, final = 0.11762 7.31061e-06 Force max component initial, final = 0.111193 5.48254e-06 Final line search alpha, max atom move = 1 5.48254e-06 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51002 | 0.51002 | 0.51002 | 0.0 | 83.24 Neigh | 0.015427 | 0.015427 | 0.015427 | 0.0 | 2.52 Comm | 0.023012 | 0.023012 | 0.023012 | 0.0 | 3.76 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.07 Other | | 0.06374 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62836 ave 62836 max 62836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62836 Ave neighs/atom = 541.69 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 : 859471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859471 -16.643899 -16.643899 -70.251412 12.215669 -4.0707511 -218.89915 -16.643899 0 859500 -16.6446 -16.6446 -16.62604 -7.1078085 -57.702454 14.932143 -16.6446 0 859600 -16.644663 -16.644663 0.33281766 0.30225416 0.46179122 0.2344076 -16.644663 0 859700 -16.644664 -16.644664 -0.02014669 -0.040856083 0.11133646 -0.13092045 -16.644664 0 859800 -16.644664 -16.644664 -0.0004967275 -0.00023794609 -0.00050067203 -0.00075156437 -16.644664 0 859834 -16.644664 -16.644664 -0.0011053771 -0.00066270141 -0.0012393433 -0.0014140866 -16.644664 0 Loop time of 0.680646 on 1 procs for 363 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 = -16.6438989778 -16.644663707 -16.644663707 Force two-norm initial, final = 0.136671 1.19186e-06 Force max component initial, final = 0.129262 8.3504e-07 Final line search alpha, max atom move = 1 8.3504e-07 Iterations, force evaluations = 363 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55887 | 0.55887 | 0.55887 | 0.0 | 82.11 Neigh | 0.018269 | 0.018269 | 0.018269 | 0.0 | 2.68 Comm | 0.020394 | 0.020394 | 0.020394 | 0.0 | 3.00 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.05 Other | | 0.08265 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62884 ave 62884 max 62884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62884 Ave neighs/atom = 542.103 Neighbor list builds = 17 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 : 859834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859834 -16.653525 -16.653525 -79.485411 10.574298 -3.5589366 -245.47159 -16.653525 0 859900 -16.654492 -16.654492 7.7291428 6.6140958 12.653921 3.9194117 -16.654492 0 860000 -16.654514 -16.654514 -0.30167983 -0.32959147 -0.43671279 -0.13873523 -16.654514 0 860100 -16.654514 -16.654514 -0.16875436 0.15096419 -0.82359193 0.16636466 -16.654514 0 860200 -16.654514 -16.654514 -0.0099797519 0.0033968655 -0.023801701 -0.0095344204 -16.654514 0 860300 -16.654514 -16.654514 -0.00053225429 4.2538257e-05 -0.000508329 -0.0011309721 -16.654514 0 860400 -16.654514 -16.654514 9.3613813e-05 0.00031879567 0.00014409848 -0.00018205271 -16.654514 0 860500 -16.654514 -16.654514 0.00033172134 0.00027980647 0.00039100786 0.00032434969 -16.654514 0 860600 -16.654514 -16.654514 -6.8777614e-06 -7.2125897e-06 -4.0411476e-06 -9.3795469e-06 -16.654514 0 860700 -16.654514 -16.654514 -3.73854e-08 -3.8844559e-08 -1.0229211e-07 2.8980466e-08 -16.654514 0 860716 -16.654514 -16.654514 -3.4853363e-08 -9.7348264e-08 6.7588297e-08 -7.4800122e-08 -16.654514 0 Loop time of 1.7736 on 1 procs for 882 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 = -16.6535246293 -16.654514316 -16.654514316 Force two-norm initial, final = 0.15328 8.36592e-11 Force max component initial, final = 0.144887 5.74249e-11 Final line search alpha, max atom move = 1 5.74249e-11 Iterations, force evaluations = 882 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4851 | 1.4851 | 1.4851 | 0.0 | 83.73 Neigh | 0.028111 | 0.028111 | 0.028111 | 0.0 | 1.58 Comm | 0.063022 | 0.063022 | 0.063022 | 0.0 | 3.55 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.00092173 | 0.00092173 | 0.00092173 | 0.0 | 0.05 Other | | 0.1962 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860716 -16.664399 -16.664399 -88.243166 6.7043348 -3.4287116 -268.00512 -16.664399 0 860800 -16.665588 -16.665588 -0.63681311 8.8011125 -3.1368521 -7.5746997 -16.665588 0 860900 -16.665594 -16.665594 -0.13710158 -0.52660688 -0.031499582 0.14680171 -16.665594 0 861000 -16.665594 -16.665594 -0.028945428 -0.10535607 0.16461838 -0.1460986 -16.665594 0 861100 -16.665594 -16.665594 0.0048629512 -0.0025160483 0.0010817865 0.016023115 -16.665594 0 861176 -16.665594 -16.665594 0.00021747747 -5.9993933e-05 0.00045220875 0.00026021758 -16.665594 0 Loop time of 1.11043 on 1 procs for 460 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 = -16.6643992118 -16.6655940466 -16.6655940466 Force two-norm initial, final = 0.167334 7.34145e-07 Force max component initial, final = 0.158106 2.66645e-07 Final line search alpha, max atom move = 1 2.66645e-07 Iterations, force evaluations = 460 919 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94481 | 0.94481 | 0.94481 | 0.0 | 85.08 Neigh | 0.035493 | 0.035493 | 0.035493 | 0.0 | 3.20 Comm | 0.030802 | 0.030802 | 0.030802 | 0.0 | 2.77 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.05 Other | | 0.09873 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 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 : 861176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861176 -16.676209 -16.676209 -92.586984 1.3704217 -0.76470149 -278.36667 -16.676209 0 861200 -16.677414 -16.677414 -13.575151 -66.993612 22.986293 3.281866 -16.677414 0 861300 -16.677529 -16.677529 -2.9742642 0.6623797 -6.1355821 -3.4495902 -16.677529 0 861400 -16.677531 -16.677531 0.43518037 1.6652596 -1.1006764 0.7409579 -16.677531 0 861500 -16.677531 -16.677531 0.59211846 1.0901682 0.11666365 0.56952356 -16.677531 0 861600 -16.677532 -16.677532 -0.0012568653 -0.0090199057 0.0059227919 -0.00067348218 -16.677532 0 861700 -16.677532 -16.677532 -8.5373239e-06 -5.1094832e-05 1.3075007e-05 1.2407853e-05 -16.677532 0 861734 -16.677532 -16.677532 -1.5294997e-06 -7.1764803e-06 -4.2997664e-06 6.8877475e-06 -16.677532 0 Loop time of 1.09914 on 1 procs for 558 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 = -16.6762085291 -16.6775315288 -16.6775315288 Force two-norm initial, final = 0.174012 1.13954e-08 Force max component initial, final = 0.164129 4.22849e-09 Final line search alpha, max atom move = 1 4.22849e-09 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89315 | 0.89315 | 0.89315 | 0.0 | 81.26 Neigh | 0.03342 | 0.03342 | 0.03342 | 0.0 | 3.04 Comm | 0.050316 | 0.050316 | 0.050316 | 0.0 | 4.58 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.06 Other | | 0.1214 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 Neighbor list builds = 27 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861734 -16.688308 -16.688308 -93.083021 -7.737825 3.334069 -274.84531 -16.688308 0 861800 -16.6896 -16.6896 -6.6472481 -7.9595326 -4.9904112 -6.9918004 -16.6896 0 861900 -16.68962 -16.68962 -0.43602647 -1.781356 -1.2180847 1.6913612 -16.68962 0 862000 -16.68962 -16.68962 0.41528204 0.81518368 0.33079744 0.099865011 -16.68962 0 862100 -16.68962 -16.68962 -0.019647611 -0.018349821 -0.019312323 -0.021280688 -16.68962 0 862200 -16.68962 -16.68962 -0.0010258605 0.00051563722 -0.0011856494 -0.0024075695 -16.68962 0 862300 -16.68962 -16.68962 1.3704392e-05 -2.116404e-05 0.00011638914 -5.411192e-05 -16.68962 0 862400 -16.68962 -16.68962 1.7287253e-05 3.990213e-05 8.8963336e-06 3.0632968e-06 -16.68962 0 862500 -16.68962 -16.68962 -2.78582e-07 -2.3738671e-06 1.6502329e-06 -1.1211181e-07 -16.68962 0 862558 -16.68962 -16.68962 -6.1027901e-09 -4.3521447e-10 -1.0865393e-08 -7.0077623e-09 -16.68962 0 Loop time of 1.66274 on 1 procs for 824 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 = -16.6883075641 -16.6896204173 -16.6896204173 Force two-norm initial, final = 0.172071 8.43785e-12 Force max component initial, final = 0.161962 6.3996e-12 Final line search alpha, max atom move = 1 6.3996e-12 Iterations, force evaluations = 824 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3544 | 1.3544 | 1.3544 | 0.0 | 81.46 Neigh | 0.03996 | 0.03996 | 0.03996 | 0.0 | 2.40 Comm | 0.087126 | 0.087126 | 0.087126 | 0.0 | 5.24 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.02 Modify | 0.0010302 | 0.0010302 | 0.0010302 | 0.0 | 0.06 Other | | 0.1799 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63098 ave 63098 max 63098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63098 Ave neighs/atom = 543.948 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 : 862558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862558 -16.699637 -16.699637 -86.273385 -19.463191 9.1658137 -248.52278 -16.699637 0 862600 -16.700663 -16.700663 -8.7973609 -4.9285366 -10.67619 -10.787357 -16.700663 0 862700 -16.700721 -16.700721 0.25390041 0.38899595 0.85747559 -0.48477031 -16.700721 0 862800 -16.700721 -16.700721 -0.032815134 0.02246954 -0.029256848 -0.091658093 -16.700721 0 862900 -16.700721 -16.700721 -0.015077135 -0.0037835179 -0.021687415 -0.019760472 -16.700721 0 863000 -16.700721 -16.700721 0.002918658 -0.00051336835 0.00062921337 0.0086401288 -16.700721 0 863100 -16.700721 -16.700721 0.00023259755 0.00031396748 0.00011861427 0.0002652109 -16.700721 0 863159 -16.700721 -16.700721 -0.0001626103 -8.9381017e-05 -0.00027612557 -0.00012232433 -16.700721 0 Loop time of 1.40746 on 1 procs for 601 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 = -16.6996373835 -16.7007213069 -16.7007213069 Force two-norm initial, final = 0.156225 1.858e-07 Force max component initial, final = 0.146371 1.62551e-07 Final line search alpha, max atom move = 1 1.62551e-07 Iterations, force evaluations = 601 1201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1553 | 1.1553 | 1.1553 | 0.0 | 82.08 Neigh | 0.060787 | 0.060787 | 0.060787 | 0.0 | 4.32 Comm | 0.041559 | 0.041559 | 0.041559 | 0.0 | 2.95 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.05 Other | | 0.1489 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863159 -16.708685 -16.708685 -67.735674 -30.83919 19.533933 -191.90177 -16.708685 0 863200 -16.709293 -16.709293 -34.168292 -27.437705 -42.699463 -32.367709 -16.709293 0 863300 -16.709324 -16.709324 -0.0059025833 -0.011321678 -0.16252043 0.15613436 -16.709324 0 863400 -16.709324 -16.709324 -0.011844754 -0.017276462 -0.021117356 0.0028595574 -16.709324 0 863500 -16.709324 -16.709324 -0.00015521995 0.0050158864 -0.0037174724 -0.0017640738 -16.709324 0 863600 -16.709324 -16.709324 7.2458642e-05 -4.8984673e-05 0.00010125175 0.00016510885 -16.709324 0 863700 -16.709324 -16.709324 -1.2799941e-07 -2.2171627e-06 9.3300976e-07 9.0015469e-07 -16.709324 0 863800 -16.709324 -16.709324 1.4542091e-09 3.1851882e-09 2.1921059e-09 -1.0146669e-09 -16.709324 0 863818 -16.709324 -16.709324 5.4683731e-10 9.0563818e-10 4.6588815e-10 2.6898561e-10 -16.709324 0 Loop time of 1.53748 on 1 procs for 659 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 = -16.7086849869 -16.7093242299 -16.7093242299 Force two-norm initial, final = 0.122298 7.06149e-13 Force max component initial, final = 0.11297 5.32934e-13 Final line search alpha, max atom move = 1 5.32934e-13 Iterations, force evaluations = 659 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.275 | 1.275 | 1.275 | 0.0 | 82.93 Neigh | 0.026133 | 0.026133 | 0.026133 | 0.0 | 1.70 Comm | 0.045856 | 0.045856 | 0.045856 | 0.0 | 2.98 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.05 Other | | 0.1894 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63202 ave 63202 max 63202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63202 Ave neighs/atom = 544.845 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 : 863818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863818 -16.713832 -16.713832 -38.746275 -42.367911 32.612428 -106.48334 -16.713832 0 863900 -16.714024 -16.714024 0.37406837 0.12277203 0.48109765 0.51833544 -16.714024 0 864000 -16.714024 -16.714024 -0.017833792 0.042752196 0.022290391 -0.11854396 -16.714024 0 864100 -16.714024 -16.714024 -0.0025781427 -0.0057791549 -8.7688178e-05 -0.001867585 -16.714024 0 864180 -16.714024 -16.714024 -1.4037504e-08 -1.1175246e-05 4.0111401e-06 7.121993e-06 -16.714024 0 Loop time of 1.10773 on 1 procs for 362 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7138324055 -16.7140242445 -16.7140242445 Force two-norm initial, final = 0.073867 5.6492e-08 Force max component initial, final = 0.0626632 1.40307e-08 Final line search alpha, max atom move = 0.5 7.01536e-09 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96832 | 0.96832 | 0.96832 | 0.0 | 87.42 Neigh | 0.029402 | 0.029402 | 0.029402 | 0.0 | 2.65 Comm | 0.037583 | 0.037583 | 0.037583 | 0.0 | 3.39 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.04 Other | | 0.07193 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 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 : 864180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864180 -16.714286 -16.714286 -2.7775721 -49.557934 44.806391 -3.5811736 -16.714286 0 864200 -16.714291 -16.714291 0.18763754 -0.2185385 0.25412251 0.52732861 -16.714291 0 864300 -16.714291 -16.714291 0.0014329736 0.00050458548 0.0019995905 0.0017947447 -16.714291 0 864400 -16.714291 -16.714291 0.0002726426 0.00019088112 0.00028350134 0.00034354533 -16.714291 0 864419 -16.714291 -16.714291 5.9819979e-05 -3.3919966e-05 3.5208971e-05 0.00017817093 -16.714291 0 Loop time of 0.409454 on 1 procs for 239 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 = -16.7142860047 -16.7142906948 -16.7142906948 Force two-norm initial, final = 0.0393769 1.10169e-07 Force max component initial, final = 0.0291583 1.04829e-07 Final line search alpha, max atom move = 1 1.04829e-07 Iterations, force evaluations = 239 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34244 | 0.34244 | 0.34244 | 0.0 | 83.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014958 | 0.014958 | 0.014958 | 0.0 | 3.65 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.07 Other | | 0.05168 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63226 ave 63226 max 63226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63226 Ave neighs/atom = 545.052 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 : 864419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864419 -16.710614 -16.710614 28.764448 -53.420512 52.516211 87.197643 -16.710614 0 864500 -16.710739 -16.710739 -1.1521438 -2.0175926 -1.6881798 0.24934095 -16.710739 0 864600 -16.710739 -16.710739 0.026601748 -0.013005591 0.066159599 0.026651236 -16.710739 0 864700 -16.710739 -16.710739 0.0014403774 0.0050558785 6.077988e-05 -0.00079552621 -16.710739 0 864720 -16.710739 -16.710739 0.00011199249 0.00013342982 8.206448e-05 0.00012048316 -16.710739 0 Loop time of 0.491691 on 1 procs for 301 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7106137791 -16.7107392068 -16.7107392068 Force two-norm initial, final = 0.0703729 1.74958e-07 Force max component initial, final = 0.0513037 7.85316e-08 Final line search alpha, max atom move = 1 7.85316e-08 Iterations, force evaluations = 301 601 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40455 | 0.40455 | 0.40455 | 0.0 | 82.28 Neigh | 0.01225 | 0.01225 | 0.01225 | 0.0 | 2.49 Comm | 0.017114 | 0.017114 | 0.017114 | 0.0 | 3.48 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.0076311 | 0.0076311 | 0.0076311 | 0.0 | 1.55 Other | | 0.05008 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63210 ave 63210 max 63210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63210 Ave neighs/atom = 544.914 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 : 864720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864720 -16.704381 -16.704381 51.991286 -49.302662 55.039588 150.23693 -16.704381 0 864800 -16.704726 -16.704726 -1.8027623 1.6760372 -5.1163834 -1.9679408 -16.704726 0 864900 -16.704729 -16.704729 0.24665882 0.92816858 -0.12419391 -0.063998205 -16.704729 0 865000 -16.704729 -16.704729 0.038043263 0.24341011 -0.20554971 0.076269391 -16.704729 0 865100 -16.704729 -16.704729 0.0041373357 0.0041701106 0.0035429473 0.0046989491 -16.704729 0 865200 -16.704729 -16.704729 0.00010136499 0.00010209919 4.6316232e-05 0.00015567953 -16.704729 0 865300 -16.704729 -16.704729 7.3625024e-08 3.5035759e-09 1.2450804e-07 9.2863457e-08 -16.704729 0 865400 -16.704729 -16.704729 -9.1677611e-11 1.489705e-09 -2.6104402e-09 8.4570233e-10 -16.704729 0 865426 -16.704729 -16.704729 -3.9968268e-10 -4.5884488e-10 -1.9838387e-10 -5.418193e-10 -16.704729 0 Loop time of 1.32322 on 1 procs for 706 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 = -16.7043806135 -16.7047288482 -16.7047288482 Force two-norm initial, final = 0.104009 5.32831e-13 Force max component initial, final = 0.0884051 3.18807e-13 Final line search alpha, max atom move = 1 3.18807e-13 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.125 | 1.125 | 1.125 | 0.0 | 85.02 Neigh | 0.011501 | 0.011501 | 0.011501 | 0.0 | 0.87 Comm | 0.060236 | 0.060236 | 0.060236 | 0.0 | 4.55 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.06 Other | | 0.1256 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865426 -16.697203 -16.697203 63.164757 -44.901522 52.805601 181.59019 -16.697203 0 865500 -16.697677 -16.697677 -2.0374026 -1.7202986 -3.4274006 -0.96450859 -16.697677 0 865600 -16.697683 -16.697683 0.60118538 1.1350595 0.00075475049 0.6677419 -16.697683 0 865700 -16.697683 -16.697683 0.11995006 0.20093914 0.057633945 0.1012771 -16.697683 0 865800 -16.697683 -16.697683 0.00024226714 -0.00074180304 -0.00014007522 0.0016086797 -16.697683 0 865900 -16.697683 -16.697683 -1.9577617e-06 4.5183697e-05 -5.1671026e-05 6.1404398e-07 -16.697683 0 865987 -16.697683 -16.697683 4.4916264e-09 -4.1970629e-08 -4.9768288e-08 1.052138e-07 -16.697683 0 Loop time of 1.13384 on 1 procs for 561 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 = -16.6972034315 -16.6976832699 -16.6976832699 Force two-norm initial, final = 0.12105 7.82262e-11 Force max component initial, final = 0.10688 6.19229e-11 Final line search alpha, max atom move = 1 6.19229e-11 Iterations, force evaluations = 561 1121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9477 | 0.9477 | 0.9477 | 0.0 | 83.58 Neigh | 0.031146 | 0.031146 | 0.031146 | 0.0 | 2.75 Comm | 0.03553 | 0.03553 | 0.03553 | 0.0 | 3.13 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.06 Other | | 0.1187 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 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 : 865987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865987 -16.690182 -16.690182 64.611398 -37.701031 46.119651 185.41557 -16.690182 0 866000 -16.690573 -16.690573 -12.814569 1.9007606 -15.18277 -25.161698 -16.690573 0 866100 -16.690666 -16.690666 -1.0077475 -0.80774958 -0.015981657 -2.1995111 -16.690666 0 866200 -16.690666 -16.690666 -0.0076471929 -0.0058301985 -0.003276547 -0.013834833 -16.690666 0 866300 -16.690666 -16.690666 -0.00039928965 -5.0831186e-05 -0.0005832362 -0.00056380157 -16.690666 0 866353 -16.690666 -16.690666 -4.3654479e-06 -8.015957e-06 -8.5670243e-06 3.4866377e-06 -16.690666 0 Loop time of 0.725349 on 1 procs for 366 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 = -16.6901824983 -16.6906656926 -16.6906656926 Force two-norm initial, final = 0.121305 3.253e-08 Force max component initial, final = 0.109164 5.63493e-09 Final line search alpha, max atom move = 0.5 2.81747e-09 Iterations, force evaluations = 366 731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59469 | 0.59469 | 0.59469 | 0.0 | 81.99 Neigh | 0.015694 | 0.015694 | 0.015694 | 0.0 | 2.16 Comm | 0.024108 | 0.024108 | 0.024108 | 0.0 | 3.32 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.06 Other | | 0.09029 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866353 -16.683963 -16.683963 57.107386 -31.98761 38.33692 164.97285 -16.683963 0 866400 -16.684335 -16.684335 2.0346964 1.363995 1.0497991 3.690295 -16.684335 0 866500 -16.684352 -16.684352 0.3719242 0.63912981 -0.1985539 0.67519667 -16.684352 0 866600 -16.684352 -16.684352 -0.010900385 -0.042601179 0.21361719 -0.20371717 -16.684352 0 866700 -16.684352 -16.684352 -0.0051372624 -0.28216342 0.24578792 0.020963706 -16.684352 0 866800 -16.684352 -16.684352 -0.0043351732 0.0001141409 -0.0079511137 -0.0051685469 -16.684352 0 866900 -16.684352 -16.684352 0.00023929762 0.00024630107 0.00015144144 0.00032015035 -16.684352 0 866905 -16.684352 -16.684352 -0.00040907119 -0.00058947971 -0.0002675146 -0.00037021926 -16.684352 0 Loop time of 0.92455 on 1 procs for 552 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6839629351 -16.6843522961 -16.6843522961 Force two-norm initial, final = 0.107547 4.42299e-07 Force max component initial, final = 0.0971579 3.4729e-07 Final line search alpha, max atom move = 1 3.4729e-07 Iterations, force evaluations = 552 1103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76856 | 0.76856 | 0.76856 | 0.0 | 83.13 Neigh | 0.015769 | 0.015769 | 0.015769 | 0.0 | 1.71 Comm | 0.034974 | 0.034974 | 0.034974 | 0.0 | 3.78 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.06 Other | | 0.1045 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866905 -16.678849 -16.678849 48.183288 -24.289734 30.694815 138.14478 -16.678849 0 867000 -16.67912 -16.67912 -0.21485438 1.2673433 -0.38723083 -1.5246757 -16.67912 0 867100 -16.67912 -16.67912 0.041353523 -0.09932105 0.10732873 0.11605289 -16.67912 0 867200 -16.67912 -16.67912 0.00053085364 -0.0053683964 0.0035254745 0.0034354828 -16.67912 0 867260 -16.67912 -16.67912 -2.7201537e-07 -8.6871895e-07 -3.0496088e-06 3.1022817e-06 -16.67912 0 Loop time of 0.717316 on 1 procs for 355 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6788491479 -16.6791198327 -16.6791198327 Force two-norm initial, final = 0.0895224 4.9261e-08 Force max component initial, final = 0.0813805 1.41672e-08 Final line search alpha, max atom move = 0.5 7.08362e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60309 | 0.60309 | 0.60309 | 0.0 | 84.08 Neigh | 0.0092423 | 0.0092423 | 0.0092423 | 0.0 | 1.29 Comm | 0.023025 | 0.023025 | 0.023025 | 0.0 | 3.21 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.06 Other | | 0.08147 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867260 -16.675017 -16.675017 36.599347 -17.822896 22.697251 104.92369 -16.675017 0 867300 -16.675165 -16.675165 -3.5945806 -9.392187 -3.0420089 1.6504541 -16.675165 0 867400 -16.675173 -16.675173 0.44259719 0.24549061 0.59046712 0.49183385 -16.675173 0 867500 -16.675173 -16.675173 -0.33059521 -0.53780402 0.0099373099 -0.46391894 -16.675173 0 867600 -16.675173 -16.675173 0.0059664208 -0.0066823048 0.013536621 0.011044946 -16.675173 0 867676 -16.675173 -16.675173 2.4870958e-05 0.00021600196 -0.00016266631 2.127723e-05 -16.675173 0 Loop time of 0.669992 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 = linesearch alpha is zero Energy initial, next-to-last, final = -16.6750169641 -16.6751731509 -16.6751731509 Force two-norm initial, final = 0.0677872 2.19032e-07 Force max component initial, final = 0.0618249 1.27305e-07 Final line search alpha, max atom move = 0.5 6.36524e-08 Iterations, force evaluations = 416 831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56403 | 0.56403 | 0.56403 | 0.0 | 84.18 Neigh | 0.0050137 | 0.0050137 | 0.0050137 | 0.0 | 0.75 Comm | 0.025318 | 0.025318 | 0.025318 | 0.0 | 3.78 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.07 Other | | 0.07507 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63066 ave 63066 max 63066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63066 Ave neighs/atom = 543.672 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 : 867676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867676 -16.672538 -16.672538 22.574771 -13.212343 13.806453 67.130204 -16.672538 0 867700 -16.672599 -16.672599 7.3816526 -4.5135144 1.857488 24.800984 -16.672599 0 867800 -16.672603 -16.672603 0.29387718 -0.033742587 0.30232951 0.61304461 -16.672603 0 867900 -16.672603 -16.672603 0.10553357 0.12237872 0.10022642 0.093995561 -16.672603 0 868000 -16.672604 -16.672604 0.031255663 0.018511434 0.032210414 0.043045141 -16.672604 0 868100 -16.672604 -16.672604 -0.00034729891 0.0038782299 -0.00065057463 -0.004269552 -16.672604 0 868200 -16.672604 -16.672604 -9.4828248e-05 0.00013528489 0.00012799787 -0.00054776751 -16.672604 0 868228 -16.672604 -16.672604 -3.214466e-06 -2.1104651e-06 -4.6257718e-06 -2.9071612e-06 -16.672604 0 Loop time of 0.977485 on 1 procs for 552 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 = -16.6725379006 -16.6726035057 -16.6726035057 Force two-norm initial, final = 0.0435084 6.18401e-09 Force max component initial, final = 0.039563 2.72647e-09 Final line search alpha, max atom move = 1 2.72647e-09 Iterations, force evaluations = 552 1103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84128 | 0.84128 | 0.84128 | 0.0 | 86.07 Neigh | 0.0039039 | 0.0039039 | 0.0039039 | 0.0 | 0.40 Comm | 0.032919 | 0.032919 | 0.032919 | 0.0 | 3.37 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.06 Other | | 0.09859 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868228 -16.671439 -16.671439 10.640267 -4.843017 6.2562512 30.507567 -16.671439 0 868300 -16.671453 -16.671453 -0.093242818 -0.42326261 -0.1391525 0.28268666 -16.671453 0 868400 -16.671453 -16.671453 -0.0023995745 -0.0033425115 -0.0011727828 -0.0026834292 -16.671453 0 868473 -16.671453 -16.671453 -0.00030974789 -0.00015675517 -0.00045895416 -0.00031353435 -16.671453 0 Loop time of 0.602449 on 1 procs for 245 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 = -16.6714390936 -16.6714526887 -16.6714526887 Force two-norm initial, final = 0.0196389 5.17475e-07 Force max component initial, final = 0.0179817 2.70529e-07 Final line search alpha, max atom move = 1 2.70529e-07 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50266 | 0.50266 | 0.50266 | 0.0 | 83.44 Neigh | 0.0038359 | 0.0038359 | 0.0038359 | 0.0 | 0.64 Comm | 0.032242 | 0.032242 | 0.032242 | 0.0 | 5.35 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.01 Modify | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.05 Other | | 0.06339 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868473 -16.67172 -16.67172 -2.2728769 1.1287106 -1.3164348 -6.6309066 -16.67172 0 868500 -16.671721 -16.671721 -0.26312731 -0.15334795 -0.33254829 -0.3034857 -16.671721 0 868600 -16.671721 -16.671721 0.004408067 -0.0034066078 0.0096383313 0.0069924776 -16.671721 0 868700 -16.671721 -16.671721 -0.0033273422 -0.004428137 -0.0016911227 -0.0038627667 -16.671721 0 868800 -16.671721 -16.671721 0.00033169789 0.00039306104 0.00033542623 0.00026660641 -16.671721 0 868828 -16.671721 -16.671721 -7.9885776e-09 2.3441382e-06 -5.177742e-06 2.8096381e-06 -16.671721 0 Loop time of 0.625144 on 1 procs for 355 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 = -16.6717201568 -16.6717207944 -16.6717207944 Force two-norm initial, final = 0.00426233 1.18775e-08 Force max component initial, final = 0.00390859 3.05199e-09 Final line search alpha, max atom move = 0.5 1.52599e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52464 | 0.52464 | 0.52464 | 0.0 | 83.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021526 | 0.021526 | 0.021526 | 0.0 | 3.44 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.06 Other | | 0.07847 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868828 -16.673387 -16.673387 -15.089786 7.0891663 -8.9080105 -43.450515 -16.673387 0 868900 -16.673414 -16.673414 -0.95317047 -2.9006364 -0.059856688 0.1009817 -16.673414 0 869000 -16.673414 -16.673414 -0.052050351 -0.080738448 0.042220687 -0.11763329 -16.673414 0 869100 -16.673414 -16.673414 -0.0064479592 0.0061079983 -0.017196358 -0.0082555177 -16.673414 0 869181 -16.673414 -16.673414 4.1180559e-06 0.00051226522 -0.00055156495 5.16539e-05 -16.673414 0 Loop time of 0.614166 on 1 procs for 353 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 = -16.6733865102 -16.6734141706 -16.6734141706 Force two-norm initial, final = 0.0279237 4.77991e-07 Force max component initial, final = 0.0256116 3.25092e-07 Final line search alpha, max atom move = 1 3.25092e-07 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51436 | 0.51436 | 0.51436 | 0.0 | 83.75 Neigh | 0.0046501 | 0.0046501 | 0.0046501 | 0.0 | 0.76 Comm | 0.023307 | 0.023307 | 0.023307 | 0.0 | 3.79 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.07 Other | | 0.07137 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869181 -16.676429 -16.676429 -25.068621 14.579322 -14.425884 -75.359301 -16.676429 0 869200 -16.676508 -16.676508 -2.4108433 -2.8725603 -2.0348582 -2.3251113 -16.676508 0 869300 -16.676518 -16.676518 0.42123045 0.6831447 0.52863584 0.051910816 -16.676518 0 869400 -16.676518 -16.676518 0.12149573 0.20200153 0.22088854 -0.058402876 -16.676518 0 869500 -16.676518 -16.676518 0.036601933 0.079990254 -0.013111184 0.042926728 -16.676518 0 869600 -16.676518 -16.676518 0.00022265392 2.154082e-05 0.00022104459 0.00042537635 -16.676518 0 869700 -16.676518 -16.676518 5.7834374e-05 -0.0002634469 -1.6632953e-05 0.00045358297 -16.676518 0 869778 -16.676518 -16.676518 1.714965e-05 -5.6291182e-05 -9.4417044e-06 0.00011718183 -16.676518 0 Loop time of 1.15241 on 1 procs for 597 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 = -16.6764286061 -16.6765178662 -16.6765178662 Force two-norm initial, final = 0.0487279 7.72412e-08 Force max component initial, final = 0.0444164 6.90676e-08 Final line search alpha, max atom move = 1 6.90676e-08 Iterations, force evaluations = 597 1193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97455 | 0.97455 | 0.97455 | 0.0 | 84.57 Neigh | 0.024431 | 0.024431 | 0.024431 | 0.0 | 2.12 Comm | 0.037965 | 0.037965 | 0.037965 | 0.0 | 3.29 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.06 Other | | 0.1147 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 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 : 869778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869778 -16.680789 -16.680789 -37.337509 19.014027 -22.990012 -108.03654 -16.680789 0 869800 -16.680951 -16.680951 -0.48500595 -12.948939 8.2779383 3.2159833 -16.680951 0 869900 -16.680972 -16.680972 1.1976624 2.6991126 0.29950577 0.5943689 -16.680972 0 870000 -16.680973 -16.680973 -0.36968078 -0.13617082 -0.29794671 -0.67492481 -16.680973 0 870100 -16.680973 -16.680973 0.0049143566 -0.1305552 0.19546773 -0.050169463 -16.680973 0 870200 -16.680973 -16.680973 0.0046725696 0.0046187235 0.0039056189 0.0054933664 -16.680973 0 870285 -16.680973 -16.680973 6.3247215e-06 -5.9541075e-06 9.9200947e-06 1.5008177e-05 -16.680973 0 Loop time of 0.939962 on 1 procs for 507 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 = -16.6807893953 -16.6809731895 -16.6809731895 Force two-norm initial, final = 0.0698397 1.93839e-08 Force max component initial, final = 0.0636674 8.84469e-09 Final line search alpha, max atom move = 1 8.84469e-09 Iterations, force evaluations = 507 1013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78525 | 0.78525 | 0.78525 | 0.0 | 83.54 Neigh | 0.0076628 | 0.0076628 | 0.0076628 | 0.0 | 0.82 Comm | 0.03223 | 0.03223 | 0.03223 | 0.0 | 3.43 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.06 Other | | 0.1141 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 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 : 870285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870285 -16.686356 -16.686356 -47.018437 24.771428 -30.361241 -135.4655 -16.686356 0 870300 -16.686609 -16.686609 -3.1376879 -8.5339243 5.5845365 -6.4636759 -16.686609 0 870400 -16.68665 -16.68665 0.070764471 0.24918356 0.10025469 -0.13714484 -16.68665 0 870500 -16.686651 -16.686651 0.045162345 0.059280547 0.016965448 0.059241039 -16.686651 0 870600 -16.686651 -16.686651 0.014336729 0.035599856 -0.023683806 0.031094137 -16.686651 0 870700 -16.686651 -16.686651 -0.0029311813 -0.0088757763 0.0019579255 -0.001875693 -16.686651 0 870800 -16.686651 -16.686651 -0.0010675271 -0.00057284453 -9.944612e-05 -0.0025302906 -16.686651 0 870900 -16.686651 -16.686651 -0.00082890793 -0.00047827354 -0.0016593412 -0.00034910909 -16.686651 0 871000 -16.686651 -16.686651 2.1582846e-06 0.00018093566 -0.00025516225 8.0701445e-05 -16.686651 0 871004 -16.686651 -16.686651 -2.7647474e-06 -3.2326732e-06 -3.3802576e-06 -1.6813115e-06 -16.686651 0 Loop time of 1.67623 on 1 procs for 719 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6863562975 -16.6866505437 -16.6866505437 Force two-norm initial, final = 0.0878576 4.9645e-08 Force max component initial, final = 0.0798153 1.38249e-08 Final line search alpha, max atom move = 0.5 6.91246e-09 Iterations, force evaluations = 719 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4567 | 1.4567 | 1.4567 | 0.0 | 86.90 Neigh | 0.010579 | 0.010579 | 0.010579 | 0.0 | 0.63 Comm | 0.060709 | 0.060709 | 0.060709 | 0.0 | 3.62 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.05 Other | | 0.1472 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 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 : 871004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871004 -16.692904 -16.692904 -53.889362 29.416797 -37.012 -154.07288 -16.692904 0 871100 -16.6933 -16.6933 -0.25644148 2.627072 -0.40371983 -2.9926766 -16.6933 0 871200 -16.693302 -16.693302 -0.36081622 0.01238868 -0.35968517 -0.73515216 -16.693302 0 871300 -16.693302 -16.693302 -0.095328503 -0.070984294 -0.089095657 -0.12590556 -16.693302 0 871400 -16.693302 -16.693302 -0.025103267 0.059044809 -0.10526212 -0.029092485 -16.693302 0 871500 -16.693302 -16.693302 -0.0063858844 -0.0031416013 -0.0098155751 -0.0062004767 -16.693302 0 871600 -16.693302 -16.693302 0.0001753716 0.00021107859 -0.0011656775 0.0014807137 -16.693302 0 871700 -16.693302 -16.693302 8.6266797e-05 9.8975491e-05 7.4797121e-05 8.5027778e-05 -16.693302 0 871800 -16.693302 -16.693302 -2.8479289e-06 -6.5385053e-07 3.2365351e-06 -1.1126471e-05 -16.693302 0 871900 -16.693302 -16.693302 -5.192312e-09 -9.9139489e-09 -3.483469e-09 -2.1795182e-09 -16.693302 0 871926 -16.693302 -16.693302 1.3561089e-10 -1.4050805e-09 4.1077369e-10 1.4011394e-09 -16.693302 0 Loop time of 1.68096 on 1 procs for 922 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6929044124 -16.6933023406 -16.6933023406 Force two-norm initial, final = 0.100525 1.21525e-12 Force max component initial, final = 0.0907554 8.27328e-13 Final line search alpha, max atom move = 1 8.27328e-13 Iterations, force evaluations = 922 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4182 | 1.4182 | 1.4182 | 0.0 | 84.37 Neigh | 0.012763 | 0.012763 | 0.012763 | 0.0 | 0.76 Comm | 0.054025 | 0.054025 | 0.054025 | 0.0 | 3.21 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.01 Modify | 0.0010238 | 0.0010238 | 0.0010238 | 0.0 | 0.06 Other | | 0.1948 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64402 ave 64402 max 64402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64402 Ave neighs/atom = 555.19 Neighbor list builds = 12 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 : 871926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871926 -16.700006 -16.700006 -57.12559 35.762021 -42.675912 -164.46288 -16.700006 0 872000 -16.700451 -16.700451 -4.4343896 4.5781061 -6.7598419 -11.121433 -16.700451 0 872100 -16.70046 -16.70046 1.126124 0.21666991 2.5597115 0.60199066 -16.70046 0 872200 -16.70046 -16.70046 0.0013066422 0.67369653 -0.54761418 -0.12216242 -16.70046 0 872300 -16.70046 -16.70046 -0.41153346 -0.3655058 -0.40608984 -0.46300474 -16.70046 0 872400 -16.70046 -16.70046 0.0014985787 0.0043749325 0.0013321591 -0.0012113556 -16.70046 0 872500 -16.70046 -16.70046 -0.0011904202 -0.0014303344 -0.0012995962 -0.00084132992 -16.70046 0 872600 -16.70046 -16.70046 4.8728196e-05 3.2120165e-05 6.7191192e-05 4.687323e-05 -16.70046 0 872632 -16.70046 -16.70046 -7.1898696e-09 3.3454445e-07 1.1774472e-07 -4.7385878e-07 -16.70046 0 Loop time of 1.23319 on 1 procs for 706 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 = -16.7000062792 -16.7004604951 -16.7004604951 Force two-norm initial, final = 0.108164 4.38771e-09 Force max component initial, final = 0.0968471 7.54598e-10 Final line search alpha, max atom move = 0.5 3.77299e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0334 | 1.0334 | 1.0334 | 0.0 | 83.80 Neigh | 0.016934 | 0.016934 | 0.016934 | 0.0 | 1.37 Comm | 0.044779 | 0.044779 | 0.044779 | 0.0 | 3.63 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.06 Other | | 0.1371 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63066 ave 63066 max 63066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63066 Ave neighs/atom = 543.672 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 : 872632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872632 -16.70689 -16.70689 -52.983491 41.991083 -47.189649 -153.75191 -16.70689 0 872700 -16.707299 -16.707299 0.061121685 -3.3569905 1.5184641 2.0218914 -16.707299 0 872800 -16.707303 -16.707303 0.09299557 -0.13696535 0.5441589 -0.12820684 -16.707303 0 872900 -16.707303 -16.707303 -0.0068708719 -0.020552207 -0.0028723291 0.0028119205 -16.707303 0 873000 -16.707303 -16.707303 -0.0019901757 -0.0019247082 -0.0053511337 0.0013053147 -16.707303 0 873100 -16.707303 -16.707303 0.00013311961 -5.5335749e-05 0.00014902411 0.00030567047 -16.707303 0 873200 -16.707303 -16.707303 3.7329961e-06 5.2965388e-06 5.4254164e-06 4.7703307e-07 -16.707303 0 873220 -16.707303 -16.707303 -6.3590408e-06 2.8666928e-08 -5.2061813e-06 -1.3899608e-05 -16.707303 0 Loop time of 1.07385 on 1 procs for 588 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 = -16.706890233 -16.7073034367 -16.7073034367 Force two-norm initial, final = 0.103508 8.76036e-09 Force max component initial, final = 0.0905121 8.1831e-09 Final line search alpha, max atom move = 1 8.1831e-09 Iterations, force evaluations = 588 1175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89699 | 0.89699 | 0.89699 | 0.0 | 83.53 Neigh | 0.01568 | 0.01568 | 0.01568 | 0.0 | 1.46 Comm | 0.037588 | 0.037588 | 0.037588 | 0.0 | 3.50 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.06 Other | | 0.1228 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 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 : 873220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873220 -16.712369 -16.712369 -42.224747 45.41358 -50.028654 -122.05917 -16.712369 0 873300 -16.712621 -16.712621 1.6171292 -3.6899151 4.0327524 4.5085502 -16.712621 0 873400 -16.712625 -16.712625 -0.63942708 -0.76050392 -0.58983 -0.56794731 -16.712625 0 873500 -16.712625 -16.712625 -0.093841992 -0.038770668 0.065098253 -0.30785356 -16.712625 0 873600 -16.712625 -16.712625 -0.010115466 -0.017644959 -0.002447728 -0.010253713 -16.712625 0 873673 -16.712625 -16.712625 5.7930933e-05 0.00025421088 -0.00065171421 0.00057129613 -16.712625 0 Loop time of 1.03793 on 1 procs for 453 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7123690426 -16.7126254127 -16.7126254127 Force two-norm initial, final = 0.0863228 1.93536e-06 Force max component initial, final = 0.071835 3.83525e-07 Final line search alpha, max atom move = 1 3.83525e-07 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8594 | 0.8594 | 0.8594 | 0.0 | 82.80 Neigh | 0.014529 | 0.014529 | 0.014529 | 0.0 | 1.40 Comm | 0.051963 | 0.051963 | 0.051963 | 0.0 | 5.01 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.05 Other | | 0.1114 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 873673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873673 -16.714897 -16.714897 -18.250754 48.860889 -48.086121 -55.527029 -16.714897 0 873700 -16.714948 -16.714948 -4.3821683 -7.5087859 1.7353446 -7.3730636 -16.714948 0 873800 -16.714954 -16.714954 0.52297913 0.080249186 0.70176873 0.78691948 -16.714954 0 873900 -16.714954 -16.714954 -0.11798413 -0.10590325 -0.17856639 -0.06948276 -16.714954 0 874000 -16.714954 -16.714954 0.0019786779 0.016897201 -0.00039879412 -0.010562373 -16.714954 0 874100 -16.714954 -16.714954 -3.7050752e-05 -0.00042082367 0.00032253464 -1.2863227e-05 -16.714954 0 874200 -16.714954 -16.714954 1.3185813e-06 1.1424599e-06 1.3465589e-06 1.4667251e-06 -16.714954 0 874300 -16.714954 -16.714954 -1.1955824e-09 -1.8545796e-09 -1.2244423e-09 -5.077254e-10 -16.714954 0 874327 -16.714954 -16.714954 -5.9868846e-10 -2.5915625e-09 1.0474495e-09 -2.5195238e-10 -16.714954 0 Loop time of 1.33713 on 1 procs for 654 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 = -16.7148973219 -16.714953868 -16.714953868 Force two-norm initial, final = 0.0533263 1.66209e-12 Force max component initial, final = 0.0326722 1.52445e-12 Final line search alpha, max atom move = 1 1.52445e-12 Iterations, force evaluations = 654 1307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1117 | 1.1117 | 1.1117 | 0.0 | 83.14 Neigh | 0.0021453 | 0.0021453 | 0.0021453 | 0.0 | 0.16 Comm | 0.059481 | 0.059481 | 0.059481 | 0.0 | 4.45 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.02 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.06 Other | | 0.1628 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63114 ave 63114 max 63114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63114 Ave neighs/atom = 544.086 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 : 874327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874327 -16.713071 -16.713071 16.38541 48.436363 -41.371278 42.091145 -16.713071 0 874400 -16.713102 -16.713102 -1.0191325 -0.26619645 -2.7171097 -0.074091356 -16.713102 0 874500 -16.713102 -16.713102 -0.071222956 0.038792313 -0.015721202 -0.23673998 -16.713102 0 874600 -16.713102 -16.713102 -0.040548378 -0.1018152 0.021352775 -0.041182704 -16.713102 0 874700 -16.713102 -16.713102 -0.00073247853 -0.0024285207 0.0010678237 -0.00083673867 -16.713102 0 874800 -16.713102 -16.713102 6.0947443e-05 0.00030113723 -0.00024642192 0.00012812702 -16.713102 0 874900 -16.713102 -16.713102 1.9425302e-06 -3.8347239e-07 -1.8096766e-05 2.4307829e-05 -16.713102 0 875000 -16.713102 -16.713102 1.5125287e-07 -3.5496212e-09 1.1151581e-07 3.457924e-07 -16.713102 0 875049 -16.713102 -16.713102 7.7316079e-09 1.429688e-08 1.5394947e-08 -6.4970034e-09 -16.713102 0 Loop time of 1.43876 on 1 procs for 722 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7130708683 -16.7131022777 -16.7131022777 Force two-norm initial, final = 0.0458667 3.83629e-11 Force max component initial, final = 0.0284976 9.05961e-12 Final line search alpha, max atom move = 0.5 4.5298e-12 Iterations, force evaluations = 722 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2212 | 1.2212 | 1.2212 | 0.0 | 84.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047682 | 0.047682 | 0.047682 | 0.0 | 3.31 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.06 Other | | 0.1688 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875049 -16.706494 -16.706494 55.542407 42.943409 -30.649909 154.33372 -16.706494 0 875100 -16.706843 -16.706843 -4.0152718 -2.2023063 -6.70099 -3.1425192 -16.706843 0 875200 -16.706852 -16.706852 -0.2747718 -0.53177795 0.7455727 -1.0381101 -16.706852 0 875300 -16.706852 -16.706852 0.20168454 0.28498799 0.13695901 0.18310661 -16.706852 0 875400 -16.706852 -16.706852 0.015116276 0.0264873 0.0075126177 0.011348911 -16.706852 0 875500 -16.706852 -16.706852 0.0014400488 0.0036664666 -0.0048585528 0.0055122326 -16.706852 0 875600 -16.706852 -16.706852 0.0027886212 0.0049710643 0.0010978944 0.0022969049 -16.706852 0 875660 -16.706852 -16.706852 0.001693503 0.002935614 0.00086240094 0.0012824941 -16.706852 0 Loop time of 1.25514 on 1 procs for 611 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 = -16.706493977 -16.7068521226 -16.7068521226 Force two-norm initial, final = 0.101793 1.9869e-06 Force max component initial, final = 0.0908091 1.72767e-06 Final line search alpha, max atom move = 1 1.72767e-06 Iterations, force evaluations = 611 1221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.049 | 1.049 | 1.049 | 0.0 | 83.57 Neigh | 0.020282 | 0.020282 | 0.020282 | 0.0 | 1.62 Comm | 0.044857 | 0.044857 | 0.044857 | 0.0 | 3.57 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.05 Other | | 0.1402 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 875660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875660 -16.696225 -16.696225 90.042243 33.744824 -18.386543 254.76845 -16.696225 0 875700 -16.697087 -16.697087 3.7161168 3.2361249 3.5163524 4.3958731 -16.697087 0 875800 -16.697138 -16.697138 0.12876665 0.1709527 0.051661194 0.16368606 -16.697138 0 875900 -16.697138 -16.697138 0.018633993 -0.075120836 0.031013288 0.10000953 -16.697138 0 876000 -16.697138 -16.697138 0.0010957697 -0.014114631 0.0087634626 0.0086384775 -16.697138 0 876086 -16.697138 -16.697138 0.0028810411 0.0020804985 0.0020248675 0.0045377574 -16.697138 0 Loop time of 0.664315 on 1 procs for 426 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6962249401 -16.6971384603 -16.6971384603 Force two-norm initial, final = 0.161448 3.19588e-06 Force max component initial, final = 0.149942 2.67042e-06 Final line search alpha, max atom move = 1 2.67042e-06 Iterations, force evaluations = 426 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54422 | 0.54422 | 0.54422 | 0.0 | 81.92 Neigh | 0.022146 | 0.022146 | 0.022146 | 0.0 | 3.33 Comm | 0.02563 | 0.02563 | 0.02563 | 0.0 | 3.86 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.07 Other | | 0.07178 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876086 -16.684111 -16.684111 110.07587 18.929789 -9.7776349 321.07544 -16.684111 0 876100 -16.685274 -16.685274 -29.54394 -91.322158 17.821923 -15.131584 -16.685274 0 876200 -16.685486 -16.685486 -0.63297197 0.18114507 8.3836927 -10.463754 -16.685486 0 876300 -16.685486 -16.685486 -0.26337278 -0.35188699 -0.085825566 -0.35240578 -16.685486 0 876400 -16.685486 -16.685486 -0.0003844227 0.0013406546 -0.0003338961 -0.0021600267 -16.685486 0 876441 -16.685486 -16.685486 -4.6068361e-07 9.800336e-07 -5.968144e-06 3.6060596e-06 -16.685486 0 Loop time of 0.837778 on 1 procs for 355 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6841109709 -16.6854862336 -16.6854862336 Force two-norm initial, final = 0.201577 1.22175e-07 Force max component initial, final = 0.189042 2.18564e-08 Final line search alpha, max atom move = 0.5 1.09282e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67344 | 0.67344 | 0.67344 | 0.0 | 80.38 Neigh | 0.048415 | 0.048415 | 0.048415 | 0.0 | 5.78 Comm | 0.038186 | 0.038186 | 0.038186 | 0.0 | 4.56 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.05 Other | | 0.07723 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 Neighbor list builds = 23 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876441 -16.671749 -16.671749 116.71242 5.6324784 -1.7202718 346.22504 -16.671749 0 876500 -16.673269 -16.673269 6.2294547 -8.2432478 15.709851 11.221761 -16.673269 0 876600 -16.673308 -16.673308 0.43212422 0.025847948 0.8820322 0.38849251 -16.673308 0 876700 -16.673308 -16.673308 -0.010530451 0.016842791 0.023717782 -0.072151927 -16.673308 0 876800 -16.673308 -16.673308 0.0043893998 0.0065039031 0.0051240821 0.0015402141 -16.673308 0 876900 -16.673308 -16.673308 -4.1106165e-05 -8.8104363e-05 7.8294729e-05 -0.00011350886 -16.673308 0 877000 -16.673308 -16.673308 -1.0482576e-06 4.0821679e-06 -6.4896317e-06 -7.3730904e-07 -16.673308 0 877100 -16.673308 -16.673308 -2.637153e-07 3.1348972e-07 -6.7509842e-07 -4.2953718e-07 -16.673308 0 877173 -16.673308 -16.673308 -1.7484323e-08 -2.2335691e-08 -1.9077632e-08 -1.1039644e-08 -16.673308 0 Loop time of 1.46728 on 1 procs for 732 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 = -16.6717487847 -16.6733083463 -16.6733083463 Force two-norm initial, final = 0.216854 9.78103e-11 Force max component initial, final = 0.203952 1.78969e-11 Final line search alpha, max atom move = 0.5 8.94843e-12 Iterations, force evaluations = 732 1463 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2302 | 1.2302 | 1.2302 | 0.0 | 83.84 Neigh | 0.040385 | 0.040385 | 0.040385 | 0.0 | 2.75 Comm | 0.047915 | 0.047915 | 0.047915 | 0.0 | 3.27 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.06 Other | | 0.1478 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 31 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 : 877173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877173 -16.660094 -16.660094 113.84406 -3.9213516 2.4228586 343.03067 -16.660094 0 877200 -16.661475 -16.661475 -18.517411 -53.262817 -11.899264 9.6098496 -16.661475 0 877300 -16.661593 -16.661593 -0.24215183 -0.97605642 0.011880934 0.23772 -16.661593 0 877400 -16.661594 -16.661594 -0.51040698 -0.77965945 -0.9436727 0.1921112 -16.661594 0 877500 -16.661594 -16.661594 0.0055531 -0.39831338 0.30285492 0.11211776 -16.661594 0 877600 -16.661594 -16.661594 0.01866511 0.0024080783 0.037519854 0.016067397 -16.661594 0 877700 -16.661594 -16.661594 0.00098060295 -0.00049443027 -0.0033449567 0.0067811958 -16.661594 0 877800 -16.661594 -16.661594 -0.0014928405 -0.0016143523 -0.0014063183 -0.0014578508 -16.661594 0 877879 -16.661594 -16.661594 -3.1660698e-08 2.3519527e-06 -1.2386592e-06 -1.2082757e-06 -16.661594 0 Loop time of 1.3629 on 1 procs for 706 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 = -16.6600943265 -16.6615944497 -16.6615944497 Force two-norm initial, final = 0.214578 2.07508e-08 Force max component initial, final = 0.202182 5.2014e-09 Final line search alpha, max atom move = 0.5 2.6007e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1284 | 1.1284 | 1.1284 | 0.0 | 82.79 Neigh | 0.033275 | 0.033275 | 0.033275 | 0.0 | 2.44 Comm | 0.051216 | 0.051216 | 0.051216 | 0.0 | 3.76 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.05 Other | | 0.1491 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 Neighbor list builds = 27 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 : 877879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877879 -16.649599 -16.649599 105.08397 -10.662621 4.6294949 321.28503 -16.649599 0 877900 -16.650769 -16.650769 -3.9701478 1.1783777 -3.5412178 -9.5476033 -16.650769 0 878000 -16.650897 -16.650897 -0.83424208 -3.603958 2.3845888 -1.2833571 -16.650897 0 878100 -16.650899 -16.650899 0.054121333 0.051812045 0.025084007 0.085467948 -16.650899 0 878200 -16.650899 -16.650899 0.031439117 -0.02163378 0.047885456 0.068065674 -16.650899 0 878300 -16.650899 -16.650899 0.0056289291 0.018543222 -0.017047626 0.015391192 -16.650899 0 878400 -16.650899 -16.650899 0.0043456684 0.0036784604 0.0028796785 0.0064788662 -16.650899 0 878483 -16.650899 -16.650899 0.0012027231 -0.00027431198 0.0034418132 0.0004406681 -16.650899 0 Loop time of 1.02209 on 1 procs for 604 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6495991139 -16.6508992458 -16.6508992458 Force two-norm initial, final = 0.200768 2.32385e-06 Force max component initial, final = 0.189471 2.03071e-06 Final line search alpha, max atom move = 1 2.03071e-06 Iterations, force evaluations = 604 1207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86099 | 0.86099 | 0.86099 | 0.0 | 84.24 Neigh | 0.027362 | 0.027362 | 0.027362 | 0.0 | 2.68 Comm | 0.035022 | 0.035022 | 0.035022 | 0.0 | 3.43 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.06 Other | | 0.09791 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 25 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878483 -16.653778 -16.653778 -25.12844 -5.8638157 8.2925556 -77.814061 -16.653778 0 878500 -16.653856 -16.653856 5.7061374 -7.963913 11.202261 13.880064 -16.653856 0 878600 -16.653871 -16.653871 -2.467817 -3.8783591 0.13694972 -3.6620416 -16.653871 0 878700 -16.653871 -16.653871 0.10134941 0.3196244 -0.36437346 0.3487973 -16.653871 0 878800 -16.653871 -16.653871 0.057433908 -0.037476074 0.16461664 0.045161156 -16.653871 0 878900 -16.653871 -16.653871 -0.015084609 -0.010454547 0.0078781588 -0.04267744 -16.653871 0 879000 -16.653871 -16.653871 -0.010310663 -0.0085590522 -0.013143555 -0.0092293802 -16.653871 0 879100 -16.653871 -16.653871 0.0011803206 0.002421015 0.00254471 -0.0014247632 -16.653871 0 879200 -16.653871 -16.653871 1.4276091e-05 1.4324878e-05 1.1899891e-05 1.6603503e-05 -16.653871 0 879203 -16.653871 -16.653871 1.4690348e-07 7.3385907e-07 -3.6657508e-07 7.3426468e-08 -16.653871 0 Loop time of 1.18129 on 1 procs for 720 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 = -16.6537781369 -16.65387114 -16.65387114 Force two-norm initial, final = 0.0490001 2.94918e-08 Force max component initial, final = 0.045914 6.94371e-09 Final line search alpha, max atom move = 0.5 3.47186e-09 Iterations, force evaluations = 720 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0014 | 1.0014 | 1.0014 | 0.0 | 84.77 Neigh | 0.011151 | 0.011151 | 0.011151 | 0.0 | 0.94 Comm | 0.040414 | 0.040414 | 0.040414 | 0.0 | 3.42 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.07 Other | | 0.1273 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 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 : 879203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879203 -16.643463 -16.643463 93.219362 -13.889285 7.1033664 286.444 -16.643463 0 879300 -16.644481 -16.644481 -0.86937218 9.8844049 -13.281122 0.78860004 -16.644481 0 879400 -16.644488 -16.644488 -0.45327832 0.056043316 -0.78477526 -0.631103 -16.644488 0 879500 -16.644488 -16.644488 -0.26639595 0.0047222712 0.069384645 -0.87329476 -16.644488 0 879600 -16.644488 -16.644488 0.028595437 0.0046820578 0.044134278 0.036969975 -16.644488 0 879700 -16.644488 -16.644488 -0.010727462 -0.010280009 -0.012075658 -0.0098267199 -16.644488 0 879800 -16.644488 -16.644488 0.0010760783 0.0011118979 0.0012292681 0.0008870689 -16.644488 0 879900 -16.644488 -16.644488 -9.5999421e-06 -6.1745619e-06 -1.1321497e-05 -1.1303767e-05 -16.644488 0 879909 -16.644488 -16.644488 -1.2440663e-07 2.2396128e-06 -1.0158327e-06 -1.597e-06 -16.644488 0 Loop time of 1.08839 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6434626082 -16.644488276 -16.644488276 Force two-norm initial, final = 0.178873 9.28465e-09 Force max component initial, final = 0.16899 2.27872e-09 Final line search alpha, max atom move = 0.5 1.13936e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91231 | 0.91231 | 0.91231 | 0.0 | 83.82 Neigh | 0.016528 | 0.016528 | 0.016528 | 0.0 | 1.52 Comm | 0.040903 | 0.040903 | 0.040903 | 0.0 | 3.76 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.07 Other | | 0.1177 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 13 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 : 879909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879909 -16.635689 -16.635689 78.264067 -17.264342 6.9373324 245.11921 -16.635689 0 880000 -16.636448 -16.636448 7.3371257 6.8955577 13.479364 1.6364558 -16.636448 0 880100 -16.636454 -16.636454 1.6746862 2.5401393 2.3634269 0.12049217 -16.636454 0 880200 -16.636456 -16.636456 0.6964172 1.0107007 0.23081561 0.84773531 -16.636456 0 880300 -16.636457 -16.636457 -0.1519467 0.086381365 -0.2195348 -0.32268665 -16.636457 0 880400 -16.636457 -16.636457 -0.00019833563 -0.0010605865 0.0017232073 -0.0012576277 -16.636457 0 880500 -16.636457 -16.636457 -2.3002316e-05 -2.9544558e-05 2.7330873e-05 -6.6793262e-05 -16.636457 0 880600 -16.636457 -16.636457 -4.6972181e-06 -3.3884026e-06 -1.5461164e-06 -9.1571354e-06 -16.636457 0 880608 -16.636457 -16.636457 -7.1340999e-06 -8.490694e-06 -7.7919645e-06 -5.1196412e-06 -16.636457 0 Loop time of 1.46626 on 1 procs for 699 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 = -16.6356889887 -16.6364568037 -16.6364568037 Force two-norm initial, final = 0.15332 8.37121e-09 Force max component initial, final = 0.144681 5.01406e-09 Final line search alpha, max atom move = 1 5.01406e-09 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2246 | 1.2246 | 1.2246 | 0.0 | 83.52 Neigh | 0.031121 | 0.031121 | 0.031121 | 0.0 | 2.12 Comm | 0.063845 | 0.063845 | 0.063845 | 0.0 | 4.35 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.05 Other | | 0.1457 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 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 : 880608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880608 -16.629247 -16.629247 64.147539 -17.028816 5.1737735 204.29766 -16.629247 0 880700 -16.629787 -16.629787 2.0904321 0.69940268 1.8183533 3.7535405 -16.629787 0 880800 -16.629788 -16.629788 0.19779635 0.34888688 0.32128971 -0.076787542 -16.629788 0 880900 -16.629788 -16.629788 0.0056569347 0.017578585 -0.0044493535 0.0038415728 -16.629788 0 880976 -16.629788 -16.629788 -9.8306968e-07 -1.0232293e-07 1.2481031e-06 -4.0949892e-06 -16.629788 0 Loop time of 0.613966 on 1 procs for 368 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 = -16.6292467319 -16.6297880842 -16.6297880842 Force two-norm initial, final = 0.127839 7.24213e-08 Force max component initial, final = 0.120638 1.3579e-08 Final line search alpha, max atom move = 0.5 6.78952e-09 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50323 | 0.50323 | 0.50323 | 0.0 | 81.96 Neigh | 0.021971 | 0.021971 | 0.021971 | 0.0 | 3.58 Comm | 0.022219 | 0.022219 | 0.022219 | 0.0 | 3.62 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.06 Other | | 0.06608 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 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 : 880976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880976 -16.624108 -16.624108 51.119183 -14.94339 4.662605 163.63833 -16.624108 0 881000 -16.624423 -16.624423 6.3553464 0.83638856 12.775591 5.4540599 -16.624423 0 881100 -16.624458 -16.624458 0.49075242 0.95653827 0.22925352 0.28646547 -16.624458 0 881200 -16.624459 -16.624459 0.65569137 0.44147814 -0.39822614 1.9238221 -16.624459 0 881300 -16.624459 -16.624459 0.33472068 -0.042149741 0.2945711 0.75174067 -16.624459 0 881400 -16.624459 -16.624459 -0.053685082 -0.13048322 0.05777277 -0.088344796 -16.624459 0 881500 -16.624459 -16.624459 -0.00041103867 -0.00064213907 -0.00017198259 -0.00041899435 -16.624459 0 881600 -16.624459 -16.624459 -1.4578274e-05 -1.835117e-05 -1.0737625e-05 -1.4646025e-05 -16.624459 0 881689 -16.624459 -16.624459 -2.0764943e-08 -2.3262433e-08 -1.9157786e-08 -1.9874608e-08 -16.624459 0 Loop time of 1.36987 on 1 procs for 713 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6241078026 -16.6244590381 -16.6244590381 Force two-norm initial, final = 0.102428 9.77897e-11 Force max component initial, final = 0.096664 1.90388e-11 Final line search alpha, max atom move = 0.5 9.51939e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1166 | 1.1166 | 1.1166 | 0.0 | 81.51 Neigh | 0.015049 | 0.015049 | 0.015049 | 0.0 | 1.10 Comm | 0.052705 | 0.052705 | 0.052705 | 0.0 | 3.85 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.06 Other | | 0.1846 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 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 : 881689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881689 -16.62022 -16.62022 39.007077 -11.520304 4.1028208 124.43871 -16.62022 0 881700 -16.620384 -16.620384 -4.8855332 -3.7127875 -6.0193812 -4.9244308 -16.620384 0 881800 -16.620425 -16.620425 -0.10110184 -0.25621231 -0.62337854 0.57628533 -16.620425 0 881900 -16.620425 -16.620425 0.049365278 0.039783278 -0.041335446 0.149648 -16.620425 0 882000 -16.620425 -16.620425 0.0081079339 0.019038253 -0.026213405 0.031498953 -16.620425 0 882100 -16.620425 -16.620425 -0.0003071666 -9.167291e-05 -0.00012906853 -0.00070075836 -16.620425 0 882200 -16.620425 -16.620425 -0.00012806774 -0.00011454581 -0.00011375961 -0.0001558978 -16.620425 0 882300 -16.620425 -16.620425 -6.8118295e-07 -7.0663359e-07 -8.8846519e-07 -4.4845008e-07 -16.620425 0 882396 -16.620425 -16.620425 1.848301e-10 6.5959376e-11 -5.5140612e-10 1.0399371e-09 -16.620425 0 Loop time of 1.07381 on 1 procs for 707 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6202203933 -16.6204251082 -16.6204251082 Force two-norm initial, final = 0.0778469 3.42389e-12 Force max component initial, final = 0.0735301 7.73042e-13 Final line search alpha, max atom move = 1 7.73042e-13 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90255 | 0.90255 | 0.90255 | 0.0 | 84.05 Neigh | 0.014098 | 0.014098 | 0.014098 | 0.0 | 1.31 Comm | 0.040106 | 0.040106 | 0.040106 | 0.0 | 3.73 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.06 Other | | 0.1162 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63018 ave 63018 max 63018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63018 Ave neighs/atom = 543.259 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882396 -16.617543 -16.617543 26.490083 -8.7515884 2.5393369 85.682499 -16.617543 0 882400 -16.617585 -16.617585 -94.204071 -130.04148 -132.72665 -19.844086 -16.617585 0 882500 -16.617641 -16.617641 -1.4659119 -1.724066 -2.2313447 -0.44232483 -16.617641 0 882600 -16.617641 -16.617641 -0.028167672 -0.063049851 -0.033709877 0.012256713 -16.617641 0 882696 -16.617641 -16.617641 -0.0039968602 0.0027759054 -0.0019185227 -0.012847963 -16.617641 0 Loop time of 0.539051 on 1 procs for 300 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 = -16.6175427994 -16.6176410861 -16.6176410861 Force two-norm initial, final = 0.0536138 7.97669e-06 Force max component initial, final = 0.0506411 7.59356e-06 Final line search alpha, max atom move = 1 7.59356e-06 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43641 | 0.43641 | 0.43641 | 0.0 | 80.96 Neigh | 0.004986 | 0.004986 | 0.004986 | 0.0 | 0.92 Comm | 0.029707 | 0.029707 | 0.029707 | 0.0 | 5.51 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.06 Other | | 0.06757 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62994 ave 62994 max 62994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62994 Ave neighs/atom = 543.052 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882696 -16.616037 -16.616037 15.158927 -3.9928981 1.2021025 48.267578 -16.616037 0 882700 -16.61605 -16.61605 -49.264011 -70.767539 -72.642001 -4.3824942 -16.61605 0 882800 -16.616068 -16.616068 -0.045766209 -0.051378387 0.39240849 -0.47832873 -16.616068 0 882900 -16.616068 -16.616068 -0.0020316194 -0.012910005 -0.004458662 0.011273808 -16.616068 0 883000 -16.616068 -16.616068 -0.0003525455 0.0013904041 -0.00017352866 -0.002274512 -16.616068 0 883100 -16.616068 -16.616068 1.8851206e-05 4.6723778e-05 0.00031513096 -0.00030530111 -16.616068 0 883151 -16.616068 -16.616068 -0.0001636443 -0.00018666305 2.2841349e-05 -0.00032711121 -16.616068 0 Loop time of 0.718023 on 1 procs for 455 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 = -16.6160368848 -16.6160683908 -16.6160683908 Force two-norm initial, final = 0.0301295 2.50014e-07 Force max component initial, final = 0.0285323 1.93365e-07 Final line search alpha, max atom move = 1 1.93365e-07 Iterations, force evaluations = 455 909 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61556 | 0.61556 | 0.61556 | 0.0 | 85.73 Neigh | 0.0039048 | 0.0039048 | 0.0039048 | 0.0 | 0.54 Comm | 0.024964 | 0.024964 | 0.024964 | 0.0 | 3.48 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.07 Other | | 0.073 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 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 : 883151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883151 -16.615697 -16.615697 3.7486602 -0.76239896 0.60309124 11.405288 -16.615697 0 883200 -16.615699 -16.615699 0.12182462 0.13166721 0.091921899 0.14188474 -16.615699 0 883300 -16.615699 -16.615699 0.0041821864 -0.0091661736 0.0051777389 0.016534994 -16.615699 0 883400 -16.615699 -16.615699 0.0023111085 -0.0024111795 0.0043185576 0.0050259474 -16.615699 0 883500 -16.615699 -16.615699 1.4632689e-05 1.0006023e-05 2.5868998e-05 8.0230444e-06 -16.615699 0 883519 -16.615699 -16.615699 -1.0968011e-08 -3.3138806e-09 3.4845662e-08 -6.4435816e-08 -16.615699 0 Loop time of 0.718984 on 1 procs for 368 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 = -16.6156968863 -16.6156986956 -16.6156986956 Force two-norm initial, final = 0.00712361 1.5869e-09 Force max component initial, final = 0.00674262 3.43629e-10 Final line search alpha, max atom move = 0.5 1.71815e-10 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63847 | 0.63847 | 0.63847 | 0.0 | 88.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020299 | 0.020299 | 0.020299 | 0.0 | 2.82 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.05 Other | | 0.05971 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 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 : 883519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883519 -16.616511 -16.616511 -6.8559753 2.7663554 0.29306723 -23.627349 -16.616511 0 883600 -16.616518 -16.616518 -0.096932402 0.82796261 -0.84984958 -0.26891024 -16.616518 0 883700 -16.616519 -16.616519 0.020029325 -0.042175632 0.055399077 0.046864531 -16.616519 0 883800 -16.616519 -16.616519 -0.0027916876 0.0057498122 -0.0073776939 -0.006747181 -16.616519 0 883874 -16.616519 -16.616519 2.3845433e-07 -2.7162602e-05 2.047977e-06 2.5829988e-05 -16.616519 0 Loop time of 0.717899 on 1 procs for 355 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 = -16.6165105272 -16.6165185667 -16.6165185667 Force two-norm initial, final = 0.0148206 1.59617e-07 Force max component initial, final = 0.0139684 3.46717e-08 Final line search alpha, max atom move = 0.5 1.73358e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59691 | 0.59691 | 0.59691 | 0.0 | 83.15 Neigh | 0.0038769 | 0.0038769 | 0.0038769 | 0.0 | 0.54 Comm | 0.019002 | 0.019002 | 0.019002 | 0.0 | 2.65 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.05 Other | | 0.09765 | | | 13.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883874 -16.618485 -16.618485 -17.441557 7.109576 -0.96398616 -58.470262 -16.618485 0 883900 -16.618528 -16.618528 3.9299335 6.749227 4.6908404 0.34973318 -16.618528 0 884000 -16.618534 -16.618534 -2.3852708 -2.971584 -1.4574025 -2.7268257 -16.618534 0 884100 -16.618534 -16.618534 0.16208347 0.075915415 0.059037228 0.35129775 -16.618534 0 884200 -16.618534 -16.618534 -0.058492094 0.051456707 -0.011675373 -0.21525761 -16.618534 0 884300 -16.618534 -16.618534 0.011599191 0.042327381 0.030577347 -0.038107154 -16.618534 0 884400 -16.618534 -16.618534 0.0086546642 -0.00052530035 0.0082948992 0.018194394 -16.618534 0 884500 -16.618534 -16.618534 -0.010743549 -0.011360411 -0.018273589 -0.0025966467 -16.618534 0 884600 -16.618534 -16.618534 -0.00013161912 0.0004037834 0.00039065893 -0.0011892997 -16.618534 0 884677 -16.618534 -16.618534 -0.00045339185 0.00010214866 8.570823e-05 -0.0015480324 -16.618534 0 Loop time of 1.4109 on 1 procs for 803 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6184848398 -16.6185341757 -16.6185341757 Force two-norm initial, final = 0.0366479 9.64432e-07 Force max component initial, final = 0.0345659 9.15153e-07 Final line search alpha, max atom move = 1 9.15153e-07 Iterations, force evaluations = 803 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1599 | 1.1599 | 1.1599 | 0.0 | 82.21 Neigh | 0.0041351 | 0.0041351 | 0.0041351 | 0.0 | 0.29 Comm | 0.044991 | 0.044991 | 0.044991 | 0.0 | 3.19 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.06 Other | | 0.2008 | | | 14.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884677 -16.621648 -16.621648 -29.025492 8.4187452 -2.7120592 -92.783163 -16.621648 0 884700 -16.621759 -16.621759 -12.159689 -11.357953 -6.9500734 -18.171041 -16.621759 0 884800 -16.621774 -16.621774 0.055376922 0.034969531 0.093491497 0.037669737 -16.621774 0 884900 -16.621774 -16.621774 0.034356243 0.043145935 0.045947286 0.013975509 -16.621774 0 885000 -16.621774 -16.621774 0.00025070634 -2.0006507e-05 0.00016777358 0.00060435196 -16.621774 0 885032 -16.621774 -16.621774 -2.346821e-06 -6.6820642e-06 5.9206151e-06 -6.279014e-06 -16.621774 0 Loop time of 0.542398 on 1 procs for 355 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 = -16.6216477296 -16.6217738811 -16.6217738811 Force two-norm initial, final = 0.057989 2.38644e-07 Force max component initial, final = 0.0548444 4.81811e-08 Final line search alpha, max atom move = 0.5 2.40906e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4482 | 0.4482 | 0.4482 | 0.0 | 82.63 Neigh | 0.015914 | 0.015914 | 0.015914 | 0.0 | 2.93 Comm | 0.020689 | 0.020689 | 0.020689 | 0.0 | 3.81 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.06 Other | | 0.05714 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 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 : 885032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885032 -16.626038 -16.626038 -40.053587 10.118077 -4.2311652 -126.04767 -16.626038 0 885100 -16.626271 -16.626271 -2.5166364 -7.3596239 -3.4447968 3.2545116 -16.626271 0 885200 -16.626275 -16.626275 -0.59406272 -0.58309564 -0.83006483 -0.36902767 -16.626275 0 885300 -16.626275 -16.626275 -0.00066893201 -0.0021711762 0.004829609 -0.0046652289 -16.626275 0 885387 -16.626275 -16.626275 1.0722553e-07 -1.4687775e-06 2.8051054e-06 -1.0146513e-06 -16.626275 0 Loop time of 0.58136 on 1 procs for 355 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 = -16.6260377066 -16.6262754353 -16.6262754353 Force two-norm initial, final = 0.0787482 5.35951e-08 Force max component initial, final = 0.074493 1.16636e-08 Final line search alpha, max atom move = 0.5 5.83181e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47612 | 0.47612 | 0.47612 | 0.0 | 81.90 Neigh | 0.014565 | 0.014565 | 0.014565 | 0.0 | 2.51 Comm | 0.021216 | 0.021216 | 0.021216 | 0.0 | 3.65 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.06 Other | | 0.06901 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885387 -16.631699 -16.631699 -50.069432 12.581841 -4.5098867 -158.28025 -16.631699 0 885400 -16.632015 -16.632015 -23.377934 -18.721265 -71.08511 19.672572 -16.632015 0 885500 -16.632082 -16.632082 -0.16613599 0.76654346 -0.47230593 -0.79264551 -16.632082 0 885600 -16.632082 -16.632082 -0.19539282 -0.073375365 -0.60831607 0.095512968 -16.632082 0 885700 -16.632082 -16.632082 0.047781746 0.10165603 0.038587109 0.0031021007 -16.632082 0 885800 -16.632082 -16.632082 0.0057245256 0.010405789 -0.0039000383 0.010667826 -16.632082 0 885900 -16.632082 -16.632082 0.00041660395 -8.0597552e-05 0.00073828221 0.0005921272 -16.632082 0 886000 -16.632082 -16.632082 3.8152774e-05 6.2886161e-05 4.9920028e-06 4.6580159e-05 -16.632082 0 886100 -16.632082 -16.632082 1.8574779e-06 1.7164571e-06 1.3133504e-06 2.5426262e-06 -16.632082 0 886200 -16.632082 -16.632082 -1.1981044e-07 -8.20967e-08 -8.124107e-08 -1.9609356e-07 -16.632082 0 886258 -16.632082 -16.632082 -2.8674648e-09 -2.2328353e-09 -2.8097175e-09 -3.5598417e-09 -16.632082 0 Loop time of 1.47745 on 1 procs for 871 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 = -16.6316990587 -16.6320820768 -16.6320820768 Force two-norm initial, final = 0.0989036 3.8146e-12 Force max component initial, final = 0.0935178 2.10329e-12 Final line search alpha, max atom move = 1 2.10329e-12 Iterations, force evaluations = 871 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1977 | 1.1977 | 1.1977 | 0.0 | 81.06 Neigh | 0.041996 | 0.041996 | 0.041996 | 0.0 | 2.84 Comm | 0.059278 | 0.059278 | 0.059278 | 0.0 | 4.01 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.02 Modify | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.06 Other | | 0.1774 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62852 ave 62852 max 62852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62852 Ave neighs/atom = 541.828 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 : 886258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886258 -16.638676 -16.638676 -60.600582 13.37458 -5.869205 -189.30712 -16.638676 0 886300 -16.639208 -16.639208 -12.370226 -5.3344777 -13.313051 -18.46315 -16.639208 0 886400 -16.639237 -16.639237 -0.22890702 -0.70145025 0.99285877 -0.97812958 -16.639237 0 886500 -16.639237 -16.639237 0.070186731 -0.45176266 0.78342247 -0.12109962 -16.639237 0 886600 -16.639238 -16.639238 0.22891104 0.080598537 0.17531319 0.43082139 -16.639238 0 886700 -16.639238 -16.639238 0.0011429673 0.001432478 0.00074637345 0.0012500503 -16.639238 0 886800 -16.639238 -16.639238 -6.4781277e-06 -1.9233636e-05 -1.4093126e-05 1.3892379e-05 -16.639238 0 886900 -16.639238 -16.639238 -1.6353775e-07 -1.578047e-07 -1.7175308e-07 -1.6105547e-07 -16.639238 0 886928 -16.639238 -16.639238 1.6032534e-09 6.0105594e-09 5.4020325e-09 -6.6028318e-09 -16.639238 0 Loop time of 1.21371 on 1 procs for 670 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 = -16.6386762514 -16.6392376034 -16.6392376034 Force two-norm initial, final = 0.118294 6.73595e-12 Force max component initial, final = 0.111813 3.89994e-12 Final line search alpha, max atom move = 1 3.89994e-12 Iterations, force evaluations = 670 1339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0028 | 1.0028 | 1.0028 | 0.0 | 82.63 Neigh | 0.039717 | 0.039717 | 0.039717 | 0.0 | 3.27 Comm | 0.037979 | 0.037979 | 0.037979 | 0.0 | 3.13 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.06 Other | | 0.1323 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62836 ave 62836 max 62836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62836 Ave neighs/atom = 541.69 Neighbor list builds = 19 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886928 -16.646997 -16.646997 -70.287311 12.953111 -6.1685604 -217.64649 -16.646997 0 887000 -16.647752 -16.647752 -0.79361095 -6.2822624 4.1253296 -0.22390004 -16.647752 0 887100 -16.647758 -16.647758 0.11852329 -0.25705896 -0.17272579 0.78535462 -16.647758 0 887200 -16.647758 -16.647758 0.18704023 0.069748165 0.2356033 0.25576923 -16.647758 0 887300 -16.647758 -16.647758 0.0013342914 0.025681997 0.023001289 -0.044680412 -16.647758 0 887368 -16.647758 -16.647758 0.00013349515 -0.00049237998 0.00063927333 0.00025359209 -16.647758 0 Loop time of 0.874089 on 1 procs for 440 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 = -16.6469966932 -16.6477583618 -16.6477583618 Force two-norm initial, final = 0.136021 5.0749e-07 Force max component initial, final = 0.128501 3.77283e-07 Final line search alpha, max atom move = 1 3.77283e-07 Iterations, force evaluations = 440 879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72613 | 0.72613 | 0.72613 | 0.0 | 83.07 Neigh | 0.011529 | 0.011529 | 0.011529 | 0.0 | 1.32 Comm | 0.04346 | 0.04346 | 0.04346 | 0.0 | 4.97 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.06 Other | | 0.09239 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62884 ave 62884 max 62884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62884 Ave neighs/atom = 542.103 Neighbor list builds = 11 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 : 887368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887368 -16.656619 -16.656619 -79.763108 11.2028 -5.8107981 -244.68133 -16.656619 0 887400 -16.65754 -16.65754 -4.3443706 6.3557853 -16.827038 -2.5618588 -16.65754 0 887500 -16.657595 -16.657595 0.67532268 0.05567647 1.2008101 0.76948141 -16.657595 0 887600 -16.657597 -16.657597 0.1162695 0.46729669 0.25640868 -0.37489687 -16.657597 0 887700 -16.657597 -16.657597 0.0029880837 0.024743734 -0.0059557167 -0.0098237659 -16.657597 0 887800 -16.657597 -16.657597 0.00060867731 -0.0004945369 0.0011507875 0.0011697814 -16.657597 0 887900 -16.657597 -16.657597 1.4210841e-05 1.4347634e-05 1.9488069e-05 8.7968196e-06 -16.657597 0 888000 -16.657597 -16.657597 7.1757904e-09 6.7663889e-08 2.0351407e-07 -2.4965058e-07 -16.657597 0 888084 -16.657597 -16.657597 -1.9349347e-08 -1.1021137e-08 -2.2659359e-08 -2.4367545e-08 -16.657597 0 Loop time of 1.23971 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 = energy tolerance Energy initial, next-to-last, final = -16.6566193215 -16.6575966482 -16.6575966482 Force two-norm initial, final = 0.152802 2.23359e-11 Force max component initial, final = 0.144397 1.43808e-11 Final line search alpha, max atom move = 1 1.43808e-11 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0442 | 1.0442 | 1.0442 | 0.0 | 84.23 Neigh | 0.024438 | 0.024438 | 0.024438 | 0.0 | 1.97 Comm | 0.042159 | 0.042159 | 0.042159 | 0.0 | 3.40 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.06 Other | | 0.128 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888084 -16.66739 -16.66739 -86.546246 7.8495305 -5.0623156 -262.42595 -16.66739 0 888100 -16.66838 -16.66838 48.5481 43.411706 67.74575 34.486843 -16.66838 0 888200 -16.668541 -16.668541 0.11553086 0.086738452 0.2879204 -0.028066267 -16.668541 0 888300 -16.668541 -16.668541 0.020003402 0.011482362 -0.15618726 0.20471511 -16.668541 0 888400 -16.668541 -16.668541 -0.27181368 -0.20155023 -0.19445402 -0.41943678 -16.668541 0 888500 -16.668541 -16.668541 -0.0061991968 -0.033846774 -0.022113902 0.037363086 -16.668541 0 888600 -16.668541 -16.668541 0.00050968447 0.00036192379 0.00045554008 0.00071158954 -16.668541 0 888700 -16.668541 -16.668541 6.4856334e-06 3.777624e-05 9.6503445e-06 -2.7969684e-05 -16.668541 0 888800 -16.668541 -16.668541 -1.0382786e-07 3.5897033e-07 -5.4560645e-07 -1.2484745e-07 -16.668541 0 888844 -16.668541 -16.668541 7.3327586e-08 7.9955631e-08 7.0655081e-08 6.9372046e-08 -16.668541 0 Loop time of 1.28609 on 1 procs for 760 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 = -16.6673901511 -16.6685412007 -16.6685412007 Force two-norm initial, final = 0.163996 7.53249e-11 Force max component initial, final = 0.154791 4.71315e-11 Final line search alpha, max atom move = 1 4.71315e-11 Iterations, force evaluations = 760 1519 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0739 | 1.0739 | 1.0739 | 0.0 | 83.50 Neigh | 0.031151 | 0.031151 | 0.031151 | 0.0 | 2.42 Comm | 0.045108 | 0.045108 | 0.045108 | 0.0 | 3.51 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.06 Other | | 0.135 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888844 -16.678886 -16.678886 -89.612002 2.8583269 -2.1052778 -269.58906 -16.678886 0 888900 -16.680104 -16.680104 11.826351 32.542882 -4.8274166 7.7635875 -16.680104 0 889000 -16.680128 -16.680128 -0.83875674 -0.98562594 -0.81351698 -0.7171273 -16.680128 0 889100 -16.680128 -16.680128 -0.10611345 -0.41686809 0.030004428 0.06852331 -16.680128 0 889200 -16.680128 -16.680128 0.061687087 -0.1247215 0.16092525 0.14885751 -16.680128 0 889300 -16.680128 -16.680128 0.001354962 -0.00050368428 -0.002000421 0.0065689912 -16.680128 0 889400 -16.680128 -16.680128 0.00051552885 -6.3614935e-05 -0.00039233611 0.0020025376 -16.680128 0 889496 -16.680128 -16.680128 2.1531186e-05 7.122282e-05 2.7634046e-05 -3.426331e-05 -16.680128 0 Loop time of 1.13304 on 1 procs for 652 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.678885988 -16.6801281728 -16.6801281728 Force two-norm initial, final = 0.168585 6.21312e-08 Force max component initial, final = 0.158931 4.19605e-08 Final line search alpha, max atom move = 1 4.19605e-08 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9374 | 0.9374 | 0.9374 | 0.0 | 82.73 Neigh | 0.042653 | 0.042653 | 0.042653 | 0.0 | 3.76 Comm | 0.039727 | 0.039727 | 0.039727 | 0.0 | 3.51 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.06 Other | | 0.1124 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63018 ave 63018 max 63018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63018 Ave neighs/atom = 543.259 Neighbor list builds = 25 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 : 889496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889496 -16.69037 -16.69037 -88.562673 -5.9446293 0.79106958 -260.53446 -16.69037 0 889500 -16.691078 -16.691078 114.41594 154.73284 164.65601 23.858972 -16.691078 0 889600 -16.691537 -16.691537 -2.1936298 1.0818857 -6.5861424 -1.0766327 -16.691537 0 889700 -16.691539 -16.691539 0.471906 0.13025769 0.70539223 0.5800681 -16.691539 0 889800 -16.69154 -16.69154 0.15813923 0.26216112 -0.04827673 0.26053329 -16.69154 0 889900 -16.69154 -16.69154 0.16027304 0.19780986 0.14977391 0.13323535 -16.69154 0 890000 -16.69154 -16.69154 -0.0024129467 -0.0026426711 -0.001861577 -0.002734592 -16.69154 0 890100 -16.69154 -16.69154 4.9826703e-05 -6.4692255e-05 0.00010252266 0.00011164971 -16.69154 0 890183 -16.69154 -16.69154 9.8003865e-06 1.6940891e-05 -2.7390288e-05 3.9850557e-05 -16.69154 0 Loop time of 1.02174 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 = -16.6903696329 -16.6915398078 -16.6915398078 Force two-norm initial, final = 0.16308 3.1735e-08 Force max component initial, final = 0.153511 2.34824e-08 Final line search alpha, max atom move = 1 2.34824e-08 Iterations, force evaluations = 687 1373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83898 | 0.83898 | 0.83898 | 0.0 | 82.11 Neigh | 0.040688 | 0.040688 | 0.040688 | 0.0 | 3.98 Comm | 0.038607 | 0.038607 | 0.038607 | 0.0 | 3.78 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.07 Other | | 0.1026 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63098 ave 63098 max 63098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63098 Ave neighs/atom = 543.948 Neighbor list builds = 37 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890183 -16.700628 -16.700628 -78.547009 -16.846706 7.834214 -226.62854 -16.700628 0 890200 -16.701376 -16.701376 -4.1240206 0.52530055 -4.8225422 -8.0748201 -16.701376 0 890300 -16.701503 -16.701503 1.5509827 4.03374 4.811929 -4.1927208 -16.701503 0 890400 -16.701506 -16.701506 -0.45430331 -0.43978307 -0.060094462 -0.8630324 -16.701506 0 890500 -16.701506 -16.701506 -0.70392538 -0.2138043 -0.37634177 -1.5216301 -16.701506 0 890600 -16.701506 -16.701506 -0.016979561 -0.029270547 -0.043481008 0.021812873 -16.701506 0 890700 -16.701506 -16.701506 -0.0090523466 -0.0061161234 -0.00041963206 -0.020621284 -16.701506 0 890800 -16.701506 -16.701506 0.0066007769 0.0098799617 0.0080237912 0.0018985776 -16.701506 0 890889 -16.701506 -16.701506 -1.6442569e-05 7.5967972e-05 -0.00010875799 -1.6537686e-05 -16.701506 0 Loop time of 1.02728 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7006276133 -16.7015057525 -16.7015057525 Force two-norm initial, final = 0.142304 1.09499e-06 Force max component initial, final = 0.133466 1.9811e-07 Final line search alpha, max atom move = 0.5 9.90551e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85455 | 0.85455 | 0.85455 | 0.0 | 83.19 Neigh | 0.02975 | 0.02975 | 0.02975 | 0.0 | 2.90 Comm | 0.038445 | 0.038445 | 0.038445 | 0.0 | 3.74 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.07 Other | | 0.1037 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890889 -16.708072 -16.708072 -55.149065 -26.984845 18.533509 -156.99586 -16.708072 0 890900 -16.708415 -16.708415 -15.978014 -38.823451 0.067559224 -9.1781505 -16.708415 0 891000 -16.708499 -16.708499 -0.84431674 -1.1674538 0.29267639 -1.6581728 -16.708499 0 891100 -16.708499 -16.708499 -0.094273558 0.070676865 -0.22910567 -0.12439187 -16.708499 0 891200 -16.708499 -16.708499 -0.06679419 -0.20720775 0.024086491 -0.017261314 -16.708499 0 891300 -16.708499 -16.708499 0.0014263129 0.01797286 -0.00070628191 -0.012987639 -16.708499 0 891400 -16.708499 -16.708499 4.5074354e-05 3.0824028e-05 1.9496706e-05 8.4902327e-05 -16.708499 0 891500 -16.708499 -16.708499 -1.223136e-07 -3.4130704e-07 -2.2910391e-07 2.0347017e-07 -16.708499 0 891600 -16.708499 -16.708499 3.7832744e-11 4.3688657e-10 -6.7695892e-10 3.5357058e-10 -16.708499 0 891611 -16.708499 -16.708499 -4.5144163e-09 -2.8801622e-09 -3.7968309e-09 -6.8662557e-09 -16.708499 0 Loop time of 1.0533 on 1 procs for 722 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7080724224 -16.7084990567 -16.7084990567 Force two-norm initial, final = 0.100437 5.55839e-12 Force max component initial, final = 0.0924185 4.04222e-12 Final line search alpha, max atom move = 1 4.04222e-12 Iterations, force evaluations = 722 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88685 | 0.88685 | 0.88685 | 0.0 | 84.20 Neigh | 0.018229 | 0.018229 | 0.018229 | 0.0 | 1.73 Comm | 0.039115 | 0.039115 | 0.039115 | 0.0 | 3.71 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.07 Other | | 0.1082 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 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 : 891611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891611 -16.711259 -16.711259 -23.844831 -37.324805 30.093605 -64.303292 -16.711259 0 891700 -16.711327 -16.711327 -2.941464 -1.0941043 -2.0826046 -5.6476831 -16.711327 0 891800 -16.711329 -16.711329 -0.044149975 -0.0028466308 -0.031260776 -0.09834252 -16.711329 0 891900 -16.711329 -16.711329 -0.028966323 0.018009923 0.022253861 -0.12716275 -16.711329 0 892000 -16.711329 -16.711329 -0.0038261675 -0.0051166565 -0.0042067335 -0.0021551126 -16.711329 0 892028 -16.711329 -16.711329 -0.00012257253 -7.2777354e-05 3.1307668e-05 -0.00032624791 -16.711329 0 Loop time of 0.638634 on 1 procs for 417 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7112587259 -16.7113288499 -16.7113288499 Force two-norm initial, final = 0.0492667 2.37236e-07 Force max component initial, final = 0.0378426 1.92002e-07 Final line search alpha, max atom move = 1 1.92002e-07 Iterations, force evaluations = 417 833 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53984 | 0.53984 | 0.53984 | 0.0 | 84.53 Neigh | 0.0058892 | 0.0058892 | 0.0058892 | 0.0 | 0.92 Comm | 0.024301 | 0.024301 | 0.024301 | 0.0 | 3.81 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.07 Other | | 0.06805 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 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 : 892028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892028 -16.709804 -16.709804 11.425908 -43.895046 40.376957 37.795815 -16.709804 0 892100 -16.709831 -16.709831 -0.24058342 -0.89794794 0.1505162 0.025681492 -16.709831 0 892200 -16.709831 -16.709831 0.058630922 -0.040944948 0.34929202 -0.13245431 -16.709831 0 892300 -16.709831 -16.709831 0.048617064 0.08599381 0.060916814 -0.001059432 -16.709831 0 892400 -16.709831 -16.709831 -0.00016851479 -0.0039020148 0.0019050128 0.0014914576 -16.709831 0 892500 -16.709831 -16.709831 -0.0011502633 -0.0011852569 -0.00083965242 -0.0014258804 -16.709831 0 892600 -16.709831 -16.709831 -5.4228501e-05 0.00063355766 -0.00074643314 -4.9810018e-05 -16.709831 0 892671 -16.709831 -16.709831 3.7759298e-06 5.1496541e-06 -1.4118666e-05 2.0296801e-05 -16.709831 0 Loop time of 0.939039 on 1 procs for 643 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7098044504 -16.7098309961 -16.7098309961 Force two-norm initial, final = 0.0423743 3.80624e-08 Force max component initial, final = 0.0258293 1.1943e-08 Final line search alpha, max atom move = 1 1.1943e-08 Iterations, force evaluations = 643 1285 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.804 | 0.804 | 0.804 | 0.0 | 85.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034545 | 0.034545 | 0.034545 | 0.0 | 3.68 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.07 Other | | 0.09965 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 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 : 892671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892671 -16.704693 -16.704693 41.246313 -46.498123 47.372091 122.86497 -16.704693 0 892700 -16.70491 -16.70491 2.6214661 0.52414887 1.8628255 5.477424 -16.70491 0 892800 -16.704928 -16.704928 0.1733115 0.25651757 -0.029454992 0.29287191 -16.704928 0 892900 -16.704928 -16.704928 0.14634304 0.14247953 0.073442791 0.22310681 -16.704928 0 893000 -16.704928 -16.704928 0.053138918 -0.013019307 0.064074672 0.10836139 -16.704928 0 893100 -16.704928 -16.704928 0.0023541126 0.0035416357 -0.0053122872 0.0088329895 -16.704928 0 893200 -16.704928 -16.704928 0.0020853957 0.0024477482 0.0011075444 0.0027008945 -16.704928 0 893271 -16.704928 -16.704928 0.00051525625 0.00097753507 0.002853198 -0.0022849643 -16.704928 0 Loop time of 0.908136 on 1 procs for 600 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7046932705 -16.7049279576 -16.7049279576 Force two-norm initial, final = 0.0865454 2.40152e-06 Force max component initial, final = 0.0723018 1.6791e-06 Final line search alpha, max atom move = 1 1.6791e-06 Iterations, force evaluations = 600 1199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76507 | 0.76507 | 0.76507 | 0.0 | 84.25 Neigh | 0.013103 | 0.013103 | 0.013103 | 0.0 | 1.44 Comm | 0.033836 | 0.033836 | 0.033836 | 0.0 | 3.73 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.06 Other | | 0.09544 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 893271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893271 -16.697605 -16.697605 62.566552 -42.095823 49.110116 180.68536 -16.697605 0 893300 -16.69804 -16.69804 -30.07962 -21.635295 -21.966611 -46.636954 -16.69804 0 893400 -16.69807 -16.69807 -0.61473969 -2.080544 -0.24133454 0.47765947 -16.69807 0 893500 -16.69807 -16.69807 -0.030970814 0.018472537 0.091062015 -0.20244699 -16.69807 0 893600 -16.69807 -16.69807 -0.029435993 -0.044602418 -0.070509685 0.026804126 -16.69807 0 893679 -16.69807 -16.69807 0.0043242334 0.0039058864 0.0020802921 0.0069865217 -16.69807 0 Loop time of 0.668114 on 1 procs for 408 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 = -16.6976049926 -16.6980701916 -16.6980701916 Force two-norm initial, final = 0.119408 5.92888e-06 Force max component initial, final = 0.106347 4.11183e-06 Final line search alpha, max atom move = 1 4.11183e-06 Iterations, force evaluations = 408 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56093 | 0.56093 | 0.56093 | 0.0 | 83.96 Neigh | 0.016444 | 0.016444 | 0.016444 | 0.0 | 2.46 Comm | 0.023588 | 0.023588 | 0.023588 | 0.0 | 3.53 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.06 Other | | 0.0666 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 893679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893679 -16.690015 -16.690015 67.635618 -40.314649 45.813761 197.40774 -16.690015 0 893700 -16.690497 -16.690497 13.373422 36.369503 6.9084136 -3.1576498 -16.690497 0 893800 -16.690565 -16.690565 -1.569912 -2.162295 -2.5924282 0.044987153 -16.690565 0 893900 -16.690568 -16.690568 0.094037325 0.4382081 0.57492173 -0.73101786 -16.690568 0 894000 -16.690569 -16.690569 0.29042029 0.1953986 0.10719375 0.56866852 -16.690569 0 894100 -16.690569 -16.690569 0.001432224 0.035688755 -0.0034967244 -0.027895359 -16.690569 0 894200 -16.690569 -16.690569 -5.5209633e-05 -6.9539533e-05 -5.2291094e-05 -4.3798272e-05 -16.690569 0 894300 -16.690569 -16.690569 9.421503e-08 -8.1980345e-07 1.9921043e-06 -8.8965573e-07 -16.690569 0 894400 -16.690569 -16.690569 -6.1949687e-09 2.308091e-08 -2.3570806e-08 -1.809501e-08 -16.690569 0 894402 -16.690569 -16.690569 -4.0351093e-09 -5.5731063e-09 -3.0757391e-09 -3.4564826e-09 -16.690569 0 Loop time of 1.17759 on 1 procs for 723 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 = -16.6900145299 -16.6905692452 -16.6905692452 Force two-norm initial, final = 0.128906 7.15511e-12 Force max component initial, final = 0.116223 3.28267e-12 Final line search alpha, max atom move = 1 3.28267e-12 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98622 | 0.98622 | 0.98622 | 0.0 | 83.75 Neigh | 0.01737 | 0.01737 | 0.01737 | 0.0 | 1.48 Comm | 0.044423 | 0.044423 | 0.044423 | 0.0 | 3.77 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.06 Other | | 0.1286 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 Neighbor list builds = 13 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 : 894402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894402 -16.682844 -16.682844 65.861872 -34.643951 40.172244 192.05732 -16.682844 0 894500 -16.683363 -16.683363 0.60511566 0.47441882 0.23399814 1.10693 -16.683363 0 894600 -16.683364 -16.683364 0.23932656 0.453936 0.35563221 -0.091588529 -16.683364 0 894700 -16.683364 -16.683364 -0.0051212749 -0.0037812149 -0.0046894819 -0.0068931277 -16.683364 0 894757 -16.683364 -16.683364 -4.0174021e-06 -0.00031263211 0.00038454344 -8.3963535e-05 -16.683364 0 Loop time of 0.562963 on 1 procs for 355 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 = -16.682843832 -16.6833639808 -16.6833639808 Force two-norm initial, final = 0.124338 1.00372e-06 Force max component initial, final = 0.113109 2.2653e-07 Final line search alpha, max atom move = 0.5 1.13265e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4638 | 0.4638 | 0.4638 | 0.0 | 82.38 Neigh | 0.017161 | 0.017161 | 0.017161 | 0.0 | 3.05 Comm | 0.021405 | 0.021405 | 0.021405 | 0.0 | 3.80 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.07 Other | | 0.06016 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 Neighbor list builds = 16 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 : 894757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894757 -16.6766 -16.6766 57.606012 -28.775796 33.314571 168.27926 -16.6766 0 894800 -16.676989 -16.676989 -0.7248376 -4.0055709 4.3354971 -2.504439 -16.676989 0 894900 -16.677005 -16.677005 0.10539224 0.1139938 0.66141681 -0.45923389 -16.677005 0 895000 -16.677005 -16.677005 -0.19068278 -0.087942574 -0.22770791 -0.25639786 -16.677005 0 895100 -16.677005 -16.677005 -0.0053479756 -0.013374084 -0.0049343095 0.0022644667 -16.677005 0 895142 -16.677005 -16.677005 0.00043105525 0.00047505461 -0.0012874705 0.0021055817 -16.677005 0 Loop time of 0.718154 on 1 procs for 385 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6766001439 -16.6770050736 -16.6770050736 Force two-norm initial, final = 0.108665 2.08797e-06 Force max component initial, final = 0.0991375 1.24041e-06 Final line search alpha, max atom move = 1 1.24041e-06 Iterations, force evaluations = 385 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60286 | 0.60286 | 0.60286 | 0.0 | 83.95 Neigh | 0.015417 | 0.015417 | 0.015417 | 0.0 | 2.15 Comm | 0.025816 | 0.025816 | 0.025816 | 0.0 | 3.59 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.06 Other | | 0.0735 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63090 ave 63090 max 63090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63090 Ave neighs/atom = 543.879 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 : 895142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895142 -16.671529 -16.671529 46.528528 -22.681402 25.330926 136.93606 -16.671529 0 895200 -16.671797 -16.671797 -0.75597289 -4.4397526 1.4122621 0.75957184 -16.671797 0 895300 -16.6718 -16.6718 -0.02858933 -0.020234773 -0.081359912 0.015826695 -16.6718 0 895400 -16.6718 -16.6718 -0.033477379 -0.045846779 -0.030185853 -0.024399505 -16.6718 0 895497 -16.6718 -16.6718 -1.2048778e-05 -0.00014457908 5.3904216e-05 5.4528528e-05 -16.6718 0 Loop time of 0.61327 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6715293626 -16.6718003949 -16.6718003949 Force two-norm initial, final = 0.0881963 1.58921e-06 Force max component initial, final = 0.0806958 2.97211e-07 Final line search alpha, max atom move = 0.5 1.48605e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50812 | 0.50812 | 0.50812 | 0.0 | 82.85 Neigh | 0.011859 | 0.011859 | 0.011859 | 0.0 | 1.93 Comm | 0.023302 | 0.023302 | 0.023302 | 0.0 | 3.80 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.07 Other | | 0.06952 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63074 ave 63074 max 63074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63074 Ave neighs/atom = 543.741 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 : 895497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895497 -16.66775 -16.66775 35.817864 -16.384018 19.325978 104.51163 -16.66775 0 895500 -16.667782 -16.667782 46.880007 17.128362 -0.50311592 124.01478 -16.667782 0 895600 -16.667905 -16.667905 -0.27158914 0.051080372 -0.74495422 -0.12089358 -16.667905 0 895700 -16.667905 -16.667905 -0.030454386 -0.06739909 -0.0012836169 -0.022680452 -16.667905 0 895800 -16.667905 -16.667905 -0.00040079571 -0.0016837969 -0.00022244617 0.00070385598 -16.667905 0 895900 -16.667905 -16.667905 1.1997327e-05 1.309289e-05 8.6026366e-06 1.4296455e-05 -16.667905 0 896000 -16.667905 -16.667905 4.6456609e-07 1.7515032e-07 2.109657e-07 1.0075822e-06 -16.667905 0 896024 -16.667905 -16.667905 7.5511872e-08 1.1325225e-07 1.0848854e-07 4.7948343e-09 -16.667905 0 Loop time of 0.894774 on 1 procs for 527 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6677504075 -16.6679053834 -16.6679053834 Force two-norm initial, final = 0.0670761 1.27705e-10 Force max component initial, final = 0.061603 6.67697e-11 Final line search alpha, max atom move = 1 6.67697e-11 Iterations, force evaluations = 527 1051 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75077 | 0.75077 | 0.75077 | 0.0 | 83.91 Neigh | 0.0074365 | 0.0074365 | 0.0074365 | 0.0 | 0.83 Comm | 0.033724 | 0.033724 | 0.033724 | 0.0 | 3.77 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.07 Other | | 0.1021 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896024 -16.66532 -16.66532 22.684284 -11.753154 12.310008 67.495997 -16.66532 0 896100 -16.665385 -16.665385 0.082537957 -0.060792761 0.23597696 0.072429675 -16.665385 0 896200 -16.665385 -16.665385 0.0039853094 0.0063032711 0.034387751 -0.028735094 -16.665385 0 896300 -16.665385 -16.665385 8.1312608e-05 8.9302072e-06 -0.00027039664 0.00050540425 -16.665385 0 896400 -16.665385 -16.665385 2.3604502e-06 6.3974676e-06 2.0691511e-05 -2.0007628e-05 -16.665385 0 896431 -16.665385 -16.665385 -2.3148166e-06 -1.7938219e-06 -2.7990623e-06 -2.3515656e-06 -16.665385 0 Loop time of 0.67843 on 1 procs for 407 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6653200148 -16.665385231 -16.665385231 Force two-norm initial, final = 0.0433834 3.38166e-09 Force max component initial, final = 0.0397921 1.65036e-09 Final line search alpha, max atom move = 1 1.65036e-09 Iterations, force evaluations = 407 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5708 | 0.5708 | 0.5708 | 0.0 | 84.14 Neigh | 0.0048769 | 0.0048769 | 0.0048769 | 0.0 | 0.72 Comm | 0.025564 | 0.025564 | 0.025564 | 0.0 | 3.77 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.07 Other | | 0.07662 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896431 -16.664253 -16.664253 10.387921 -4.3896516 5.2885714 30.264844 -16.664253 0 896500 -16.664267 -16.664267 -0.12195301 0.40616458 0.083122466 -0.85514608 -16.664267 0 896600 -16.664267 -16.664267 0.011388194 0.03351168 0.0042449259 -0.0035920242 -16.664267 0 896700 -16.664267 -16.664267 6.0515883e-05 7.565615e-05 6.1326071e-05 4.4565429e-05 -16.664267 0 896793 -16.664267 -16.664267 8.4454824e-08 1.6488837e-08 5.0364905e-08 1.8651073e-07 -16.664267 0 Loop time of 0.594192 on 1 procs for 362 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 = -16.6642533224 -16.6642665391 -16.6642665391 Force two-norm initial, final = 0.0193404 5.454e-10 Force max component initial, final = 0.0178447 1.0997e-10 Final line search alpha, max atom move = 0.5 5.4985e-11 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50023 | 0.50023 | 0.50023 | 0.0 | 84.19 Neigh | 0.0049083 | 0.0049083 | 0.0049083 | 0.0 | 0.83 Comm | 0.022274 | 0.022274 | 0.022274 | 0.0 | 3.75 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.07 Other | | 0.06632 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 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 : 896793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896793 -16.664544 -16.664544 -3.0641224 0.29928889 -1.4794798 -8.0121764 -16.664544 0 896800 -16.664545 -16.664545 1.6366363 2.8408366 0.72555199 1.3435202 -16.664545 0 896900 -16.664545 -16.664545 0.0054407786 -0.013337147 0.035065361 -0.0054058782 -16.664545 0 897000 -16.664545 -16.664545 0.0060957169 0.0060459144 -0.004894305 0.017135541 -16.664545 0 897100 -16.664545 -16.664545 5.4680973e-05 9.0659804e-05 7.6623737e-05 -3.2406208e-06 -16.664545 0 897200 -16.664545 -16.664545 7.1320691e-07 -1.5337644e-07 6.2626992e-07 1.6667273e-06 -16.664545 0 897297 -16.664545 -16.664545 -4.6260001e-09 -1.8133166e-08 -1.555094e-08 1.9806105e-08 -16.664545 0 Loop time of 0.799781 on 1 procs for 504 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 = -16.6645441545 -16.6645449423 -16.6645449423 Force two-norm initial, final = 0.00502297 1.96333e-11 Force max component initial, final = 0.00472439 1.16787e-11 Final line search alpha, max atom move = 1 1.16787e-11 Iterations, force evaluations = 504 1007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67974 | 0.67974 | 0.67974 | 0.0 | 84.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029849 | 0.029849 | 0.029849 | 0.0 | 3.73 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.07 Other | | 0.08951 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 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 : 897297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897297 -16.666199 -16.666199 -14.36544 7.392832 -7.4537783 -43.035374 -16.666199 0 897300 -16.666206 -16.666206 5.2662492 -44.042154 10.648947 49.191955 -16.666206 0 897400 -16.666227 -16.666227 -0.099781309 0.57247352 -1.2089612 0.33714377 -16.666227 0 897500 -16.666227 -16.666227 -0.071804474 -0.020370176 -0.016499645 -0.1785436 -16.666227 0 897600 -16.666227 -16.666227 0.016463865 -0.037648223 0.024658922 0.062380895 -16.666227 0 897700 -16.666227 -16.666227 0.0033963955 0.0049957723 0.0055077702 -0.00031435615 -16.666227 0 897800 -16.666227 -16.666227 0.00019444956 -0.00024568549 0.00031760303 0.00051143113 -16.666227 0 897900 -16.666227 -16.666227 -0.00014845863 -0.00021738564 -0.00012415029 -0.00010383996 -16.666227 0 898000 -16.666227 -16.666227 -7.0435115e-06 4.8604907e-05 -4.7079946e-05 -2.2655495e-05 -16.666227 0 898016 -16.666227 -16.666227 3.4803174e-07 5.3518673e-07 5.6397286e-07 -5.5064376e-08 -16.666227 0 Loop time of 1.34805 on 1 procs for 719 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 = -16.6661993984 -16.6662270291 -16.6662270291 Force two-norm initial, final = 0.0275905 4.03503e-09 Force max component initial, final = 0.0253755 7.76902e-10 Final line search alpha, max atom move = 0.5 3.88451e-10 Iterations, force evaluations = 719 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1184 | 1.1184 | 1.1184 | 0.0 | 82.96 Neigh | 0.0053952 | 0.0053952 | 0.0053952 | 0.0 | 0.40 Comm | 0.060004 | 0.060004 | 0.060004 | 0.0 | 4.45 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.06 Other | | 0.1632 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 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 : 898016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898016 -16.669209 -16.669209 -24.473316 14.258375 -12.641452 -75.036871 -16.669209 0 898100 -16.669299 -16.669299 -0.070716701 0.0848577 -0.24746396 -0.049543843 -16.669299 0 898200 -16.669299 -16.669299 -0.10620367 -0.47871131 0.063069863 0.097030447 -16.669299 0 898300 -16.669299 -16.669299 -0.11320957 0.0078964236 -0.26776117 -0.079763965 -16.669299 0 898400 -16.669299 -16.669299 0.055232287 0.034302625 0.060810613 0.070583624 -16.669299 0 898500 -16.669299 -16.669299 0.0081989242 0.015183327 0.0089860984 0.00042734672 -16.669299 0 898600 -16.669299 -16.669299 -5.5794431e-05 0.0034245398 0.00062472781 -0.0042166509 -16.669299 0 898700 -16.669299 -16.669299 -0.00068571969 -0.00013218913 -0.00062652249 -0.0012984474 -16.669299 0 898722 -16.669299 -16.669299 -1.1984304e-07 -9.9989772e-06 5.1353187e-06 4.5041294e-06 -16.669299 0 Loop time of 1.16264 on 1 procs for 706 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 = -16.6692090122 -16.6692993499 -16.6692993499 Force two-norm initial, final = 0.0483743 5.17409e-08 Force max component initial, final = 0.0442414 1.18622e-08 Final line search alpha, max atom move = 0.5 5.9311e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97954 | 0.97954 | 0.97954 | 0.0 | 84.25 Neigh | 0.0050242 | 0.0050242 | 0.0050242 | 0.0 | 0.43 Comm | 0.043639 | 0.043639 | 0.043639 | 0.0 | 3.75 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.07 Other | | 0.1335 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898722 -16.673547 -16.673547 -35.456267 18.083138 -18.101932 -106.35001 -16.673547 0 898800 -16.673729 -16.673729 -0.42709009 -0.17507756 -0.76779916 -0.33839356 -16.673729 0 898900 -16.67373 -16.67373 -0.0041460414 0.011612606 -0.012382766 -0.011667965 -16.67373 0 899000 -16.67373 -16.67373 -1.6263412e-05 -6.9649521e-05 -0.00015153681 0.0001723961 -16.67373 0 899077 -16.67373 -16.67373 -1.2692557e-08 6.1745866e-08 -3.2563448e-07 2.2581094e-07 -16.67373 0 Loop time of 0.591279 on 1 procs for 355 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 = -16.673546699 -16.673730138 -16.673730138 Force two-norm initial, final = 0.068374 1.56278e-09 Force max component initial, final = 0.0626943 3.50493e-10 Final line search alpha, max atom move = 0.5 1.75246e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49479 | 0.49479 | 0.49479 | 0.0 | 83.68 Neigh | 0.005764 | 0.005764 | 0.005764 | 0.0 | 0.97 Comm | 0.022853 | 0.022853 | 0.022853 | 0.0 | 3.86 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.06 Other | | 0.06742 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62994 ave 62994 max 62994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62994 Ave neighs/atom = 543.052 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899077 -16.679115 -16.679115 -47.014482 22.565938 -25.777969 -137.83141 -16.679115 0 899100 -16.679382 -16.679382 1.4820824 -2.6704317 -0.49303802 7.609717 -16.679382 0 899200 -16.679417 -16.679417 0.41054148 0.2392982 0.43002266 0.56230358 -16.679417 0 899300 -16.679418 -16.679418 0.026010196 -0.016769615 0.05108879 0.043711412 -16.679418 0 899400 -16.679418 -16.679418 -0.00027709181 0.00067291703 -0.00059206835 -0.00091212411 -16.679418 0 899500 -16.679418 -16.679418 6.0788952e-06 -1.6028485e-06 1.6682149e-06 1.8171319e-05 -16.679418 0 899554 -16.679418 -16.679418 6.3919049e-08 2.2769959e-07 1.8251002e-07 -2.1845247e-07 -16.679418 0 Loop time of 0.796963 on 1 procs for 477 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 = -16.6791152599 -16.6794175405 -16.6794175405 Force two-norm initial, final = 0.0885421 3.9632e-10 Force max component initial, final = 0.0812367 1.34161e-10 Final line search alpha, max atom move = 1 1.34161e-10 Iterations, force evaluations = 477 953 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66724 | 0.66724 | 0.66724 | 0.0 | 83.72 Neigh | 0.010775 | 0.010775 | 0.010775 | 0.0 | 1.35 Comm | 0.029947 | 0.029947 | 0.029947 | 0.0 | 3.76 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.06 Other | | 0.08837 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 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 : 899554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899554 -16.685746 -16.685746 -55.026081 26.847373 -31.69323 -160.23239 -16.685746 0 899600 -16.686143 -16.686143 0.15891604 4.446989 1.417068 -5.3873088 -16.686143 0 899700 -16.686163 -16.686163 2.9031956 1.6228427 3.5524037 3.5343402 -16.686163 0 899800 -16.686164 -16.686164 0.084156147 -0.16054631 0.11640596 0.29660879 -16.686164 0 899900 -16.686164 -16.686164 -0.17747057 -0.38364758 -0.06947094 -0.079293198 -16.686164 0 900000 -16.686164 -16.686164 0.011009076 0.0361398 -0.018077361 0.014964791 -16.686164 0 900100 -16.686164 -16.686164 0.0018052687 -0.013554213 0.010658925 0.0083110946 -16.686164 0 900159 -16.686164 -16.686164 -0.0045798725 -0.00086141922 -0.011347295 -0.0015309031 -16.686164 0 Loop time of 1.05242 on 1 procs for 605 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 = -16.685746116 -16.6861636633 -16.6861636633 Force two-norm initial, final = 0.103224 7.54449e-06 Force max component initial, final = 0.0944148 6.68455e-06 Final line search alpha, max atom move = 1 6.68455e-06 Iterations, force evaluations = 605 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8663 | 0.8663 | 0.8663 | 0.0 | 82.31 Neigh | 0.024972 | 0.024972 | 0.024972 | 0.0 | 2.37 Comm | 0.038362 | 0.038362 | 0.038362 | 0.0 | 3.65 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.07 Other | | 0.1219 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63026 ave 63026 max 63026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63026 Ave neighs/atom = 543.328 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900159 -16.69309 -16.69309 -61.625776 30.804901 -38.489129 -177.1931 -16.69309 0 900200 -16.693575 -16.693575 2.277664 1.0589463 2.4000084 3.3740372 -16.693575 0 900300 -16.693593 -16.693593 -1.432185 -1.5746578 -0.76239502 -1.9595022 -16.693593 0 900400 -16.693593 -16.693593 0.42191445 0.55667333 0.4427911 0.26627891 -16.693593 0 900500 -16.693594 -16.693594 -0.079883496 -0.10441392 0.016781839 -0.15201841 -16.693594 0 900600 -16.693594 -16.693594 0.00043333976 0.00048700052 6.4221208e-05 0.00074879754 -16.693594 0 900700 -16.693594 -16.693594 8.9477547e-05 0.00024224587 -9.5099164e-05 0.00012128594 -16.693594 0 900800 -16.693594 -16.693594 1.3386421e-05 -7.5972397e-06 2.6292625e-05 2.1463878e-05 -16.693594 0 900900 -16.693594 -16.693594 -4.1789631e-05 -1.2929156e-05 -9.7246909e-05 -1.5192828e-05 -16.693594 0 901000 -16.693594 -16.693594 -8.0763286e-07 -9.1759638e-07 -1.5467443e-06 4.1442083e-08 -16.693594 0 901100 -16.693594 -16.693594 -3.1769683e-07 -4.2983143e-07 -6.2769252e-07 1.0443345e-07 -16.693594 0 901200 -16.693594 -16.693594 -2.1113514e-09 2.0204606e-08 2.6060953e-08 -5.2599614e-08 -16.693594 0 901228 -16.693594 -16.693594 1.4404541e-10 4.9562958e-10 7.9489929e-10 -8.5839266e-10 -16.693594 0 Loop time of 1.74423 on 1 procs for 1069 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 = -16.6930898334 -16.693593699 -16.693593699 Force two-norm initial, final = 0.114444 1.98555e-12 Force max component initial, final = 0.104377 5.05668e-13 Final line search alpha, max atom move = 0.5 2.52834e-13 Iterations, force evaluations = 1069 2135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4691 | 1.4691 | 1.4691 | 0.0 | 84.23 Neigh | 0.014774 | 0.014774 | 0.014774 | 0.0 | 0.85 Comm | 0.065701 | 0.065701 | 0.065701 | 0.0 | 3.77 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.02 Modify | 0.0011861 | 0.0011861 | 0.0011861 | 0.0 | 0.07 Other | | 0.1931 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63066 ave 63066 max 63066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63066 Ave neighs/atom = 543.672 Neighbor list builds = 12 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901228 -16.700514 -16.700514 -58.333898 36.575746 -41.011082 -170.56636 -16.700514 0 901300 -16.700997 -16.700997 10.767686 13.018802 6.3423385 12.941918 -16.700997 0 901400 -16.701004 -16.701004 2.1998046 2.5919034 0.54689142 3.4606191 -16.701004 0 901500 -16.701005 -16.701005 -0.42772141 -0.26765975 -0.38310981 -0.63239468 -16.701005 0 901600 -16.701005 -16.701005 0.044084081 0.040395827 0.036945054 0.054911361 -16.701005 0 901700 -16.701005 -16.701005 -0.0095669765 -0.026427414 -0.014480515 0.012206999 -16.701005 0 901800 -16.701005 -16.701005 -0.0042582547 -0.0033569491 -0.0016995016 -0.0077183135 -16.701005 0 901900 -16.701005 -16.701005 0.0002597841 0.00065240489 0.00044186403 -0.00031491663 -16.701005 0 901935 -16.701005 -16.701005 -5.0863641e-05 -4.5583213e-05 -4.4302564e-05 -6.2705145e-05 -16.701005 0 Loop time of 1.20965 on 1 procs for 707 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 = -16.7005143587 -16.7010049476 -16.7010049476 Force two-norm initial, final = 0.111696 1.20249e-07 Force max component initial, final = 0.10044 3.69271e-08 Final line search alpha, max atom move = 1 3.69271e-08 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0047 | 1.0047 | 1.0047 | 0.0 | 83.06 Neigh | 0.021714 | 0.021714 | 0.021714 | 0.0 | 1.80 Comm | 0.046243 | 0.046243 | 0.046243 | 0.0 | 3.82 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.07 Other | | 0.136 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63114 ave 63114 max 63114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63114 Ave neighs/atom = 544.086 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 : 901935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901935 -16.706949 -16.706949 -50.774797 38.64741 -43.645911 -147.32589 -16.706949 0 902000 -16.707307 -16.707307 0.16172448 -0.73344701 -0.42109686 1.6397173 -16.707307 0 902100 -16.70731 -16.70731 0.2446449 -0.24325087 1.1660985 -0.18891295 -16.70731 0 902200 -16.70731 -16.70731 0.39551413 0.27654682 0.47631149 0.43368409 -16.70731 0 902300 -16.707311 -16.707311 -0.23127566 -0.069556062 -0.25575262 -0.36851828 -16.707311 0 902400 -16.707311 -16.707311 -0.0044476392 -0.011809801 -0.0068484156 0.0053152991 -16.707311 0 902500 -16.707311 -16.707311 -1.8645111e-05 -5.8784256e-06 0.0005627902 -0.00061284711 -16.707311 0 902600 -16.707311 -16.707311 2.183369e-05 1.5600701e-05 5.5706701e-06 4.4329699e-05 -16.707311 0 902700 -16.707311 -16.707311 2.205222e-06 1.6155276e-05 1.5952407e-05 -2.5492017e-05 -16.707311 0 902768 -16.707311 -16.707311 -3.1381766e-06 -1.5767825e-05 -1.6648634e-05 2.300193e-05 -16.707311 0 Loop time of 1.39349 on 1 procs for 833 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 = -16.7069490686 -16.7073105867 -16.7073105867 Force two-norm initial, final = 0.0984365 2.03948e-08 Force max component initial, final = 0.0867278 1.35417e-08 Final line search alpha, max atom move = 1 1.35417e-08 Iterations, force evaluations = 833 1665 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1649 | 1.1649 | 1.1649 | 0.0 | 83.59 Neigh | 0.015559 | 0.015559 | 0.015559 | 0.0 | 1.12 Comm | 0.052827 | 0.052827 | 0.052827 | 0.0 | 3.79 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.06 Other | | 0.1591 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 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 : 902768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902768 -16.710953 -16.710953 -29.820236 41.605783 -42.238719 -88.827773 -16.710953 0 902800 -16.711082 -16.711082 2.4179132 1.9121891 2.9501446 2.391406 -16.711082 0 902900 -16.711089 -16.711089 0.14615607 -0.21313046 -0.047793888 0.69939254 -16.711089 0 903000 -16.711089 -16.711089 0.25452822 0.47817659 0.164393 0.12101506 -16.711089 0 903100 -16.711089 -16.711089 -0.015113607 -0.22177838 0.014829916 0.16160764 -16.711089 0 903200 -16.711089 -16.711089 0.013633521 0.064657776 -0.0065061273 -0.017251085 -16.711089 0 903300 -16.711089 -16.711089 -0.011393581 -0.041615763 0.00064424882 0.0067907715 -16.711089 0 903400 -16.711089 -16.711089 0.00096214581 0.0018241551 0.00068394053 0.00037834183 -16.711089 0 903445 -16.711089 -16.711089 0.00063887095 -3.8143814e-05 -0.00076073611 0.0027154928 -16.711089 0 Loop time of 1.07925 on 1 procs for 677 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7109530933 -16.7110890066 -16.7110890066 Force two-norm initial, final = 0.0657808 1.74386e-06 Force max component initial, final = 0.0522776 1.59822e-06 Final line search alpha, max atom move = 1 1.59822e-06 Iterations, force evaluations = 677 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90667 | 0.90667 | 0.90667 | 0.0 | 84.01 Neigh | 0.007441 | 0.007441 | 0.007441 | 0.0 | 0.69 Comm | 0.040823 | 0.040823 | 0.040823 | 0.0 | 3.78 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.07 Other | | 0.1234 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903445 -16.710995 -16.710995 1.4925381 41.003414 -36.632344 0.10654395 -16.710995 0 903500 -16.710998 -16.710998 -0.0034706716 -0.0085674426 0.001525491 -0.0033700632 -16.710998 0 903600 -16.710998 -16.710998 -6.5244883e-06 7.4398892e-06 -2.136553e-05 -5.6478237e-06 -16.710998 0 903602 -16.710998 -16.710998 -1.2392768e-05 1.6302646e-05 -4.0461864e-05 -1.3019085e-05 -16.710998 0 Loop time of 0.272668 on 1 procs for 157 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 = -16.7109948086 -16.7109978282 -16.7109978282 Force two-norm initial, final = 0.0323547 2.77399e-08 Force max component initial, final = 0.0241281 2.38126e-08 Final line search alpha, max atom move = 1 2.38126e-08 Iterations, force evaluations = 157 314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22965 | 0.22965 | 0.22965 | 0.0 | 84.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010382 | 0.010382 | 0.010382 | 0.0 | 3.81 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.02 Modify | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.06 Other | | 0.03241 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903602 -16.706294 -16.706294 39.267138 36.108462 -27.861918 109.55487 -16.706294 0 903700 -16.706479 -16.706479 0.32765432 0.4042836 0.6530112 -0.074331829 -16.706479 0 903800 -16.706479 -16.706479 0.12064987 0.23257081 -0.0026162876 0.13199507 -16.706479 0 903900 -16.706479 -16.706479 0.067529235 0.098230101 0.079687752 0.024669853 -16.706479 0 904000 -16.706479 -16.706479 0.038366747 0.016207124 0.040513241 0.058379877 -16.706479 0 904100 -16.706479 -16.706479 -0.02434715 0.00080417279 -0.026244588 -0.047601036 -16.706479 0 904200 -16.706479 -16.706479 0.0017646734 0.0033003191 -0.0010231106 0.0030168119 -16.706479 0 904300 -16.706479 -16.706479 -0.00029005713 0.00020725526 -0.00031608592 -0.00076134072 -16.706479 0 904308 -16.706479 -16.706479 -2.7465452e-07 -2.7238743e-06 7.7399235e-06 -5.8400127e-06 -16.706479 0 Loop time of 1.14533 on 1 procs for 706 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 = -16.7062940583 -16.7064788153 -16.7064788153 Force two-norm initial, final = 0.0738617 1.00315e-07 Force max component initial, final = 0.064467 1.81127e-08 Final line search alpha, max atom move = 0.5 9.05634e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95909 | 0.95909 | 0.95909 | 0.0 | 83.74 Neigh | 0.0083547 | 0.0083547 | 0.0083547 | 0.0 | 0.73 Comm | 0.045278 | 0.045278 | 0.045278 | 0.0 | 3.95 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.07 Other | | 0.1317 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 904308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904308 -16.697489 -16.697489 75.648201 27.981056 -16.457917 215.42146 -16.697489 0 904400 -16.698152 -16.698152 3.6172303 -1.9568912 9.9658622 2.8427197 -16.698152 0 904500 -16.698154 -16.698154 0.0016762799 0.67235533 -0.88058273 0.21325625 -16.698154 0 904600 -16.698154 -16.698154 -0.2795527 0.13211447 -0.50585221 -0.46492038 -16.698154 0 904700 -16.698154 -16.698154 -0.022891685 -0.039606177 -0.021565957 -0.0075029207 -16.698154 0 904800 -16.698154 -16.698154 -0.0014235044 -0.0039096453 -0.0020321827 0.0016713147 -16.698154 0 904900 -16.698154 -16.698154 -0.00010197938 -0.00073483049 -0.00042835694 0.00085724928 -16.698154 0 904980 -16.698154 -16.698154 6.6958774e-05 5.3985792e-05 6.6942087e-05 7.9948445e-05 -16.698154 0 Loop time of 1.1321 on 1 procs for 672 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6974892668 -16.6981543286 -16.6981543286 Force two-norm initial, final = 0.136513 8.25359e-08 Force max component initial, final = 0.126787 4.705e-08 Final line search alpha, max atom move = 1 4.705e-08 Iterations, force evaluations = 672 1343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93844 | 0.93844 | 0.93844 | 0.0 | 82.89 Neigh | 0.019973 | 0.019973 | 0.019973 | 0.0 | 1.76 Comm | 0.043563 | 0.043563 | 0.043563 | 0.0 | 3.85 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.07 Other | | 0.1292 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63090 ave 63090 max 63090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63090 Ave neighs/atom = 543.879 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 : 904980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904980 -16.686276 -16.686276 100.9111 16.160103 -6.0515953 292.62479 -16.686276 0 905000 -16.687306 -16.687306 -0.29345831 42.457189 16.45996 -59.797524 -16.687306 0 905100 -16.687432 -16.687432 -0.86026012 -1.1741449 -2.2160192 0.80938376 -16.687432 0 905200 -16.687433 -16.687433 -0.064783498 0.10564257 -0.3994133 0.099420232 -16.687433 0 905300 -16.687433 -16.687433 -0.078716104 0.16599738 -0.41305162 0.010905931 -16.687433 0 905400 -16.687433 -16.687433 0.0004809179 0.0005399854 0.00044617776 0.00045659053 -16.687433 0 905467 -16.687433 -16.687433 -0.0011860489 -0.0013893141 -0.0010350462 -0.0011337862 -16.687433 0 Loop time of 0.860735 on 1 procs for 487 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 = -16.6862757495 -16.6874333286 -16.6874333286 Force two-norm initial, final = 0.183632 1.26824e-06 Force max component initial, final = 0.172284 8.18424e-07 Final line search alpha, max atom move = 1 8.18424e-07 Iterations, force evaluations = 487 973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69891 | 0.69891 | 0.69891 | 0.0 | 81.20 Neigh | 0.029359 | 0.029359 | 0.029359 | 0.0 | 3.41 Comm | 0.033489 | 0.033489 | 0.033489 | 0.0 | 3.89 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.07 Other | | 0.09825 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 Neighbor list builds = 22 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 : 905467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905467 -16.674383 -16.674383 109.87187 2.3810159 0.6696163 326.56496 -16.674383 0 905500 -16.675702 -16.675702 -0.17780376 -30.952815 -3.1382078 33.557612 -16.675702 0 905600 -16.675795 -16.675795 0.20089065 0.35216628 0.32451394 -0.074008288 -16.675795 0 905700 -16.675796 -16.675796 0.026638534 0.070352786 0.09598613 -0.086423315 -16.675796 0 905800 -16.675796 -16.675796 0.0053255999 0.096097879 0.061810405 -0.14193148 -16.675796 0 905900 -16.675796 -16.675796 0.017895582 0.015258863 0.030573428 0.0078544551 -16.675796 0 906000 -16.675796 -16.675796 -0.00010001746 -0.000128346 -7.46159e-05 -9.7090487e-05 -16.675796 0 906074 -16.675796 -16.675796 1.204203e-06 1.064841e-06 1.3529074e-06 1.1948605e-06 -16.675796 0 Loop time of 1.21238 on 1 procs for 607 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.674383427 -16.6757959277 -16.6757959277 Force two-norm initial, final = 0.204623 1.5684e-09 Force max component initial, final = 0.192355 7.97272e-10 Final line search alpha, max atom move = 1 7.97272e-10 Iterations, force evaluations = 607 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0131 | 1.0131 | 1.0131 | 0.0 | 83.57 Neigh | 0.014179 | 0.014179 | 0.014179 | 0.0 | 1.17 Comm | 0.050841 | 0.050841 | 0.050841 | 0.0 | 4.19 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.06 Other | | 0.1333 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 Neighbor list builds = 13 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 : 906074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906074 -16.662937 -16.662937 110.19016 -5.7192731 4.3618635 331.92788 -16.662937 0 906100 -16.664231 -16.664231 -9.7200484 -63.358605 27.569304 6.6291559 -16.664231 0 906200 -16.664353 -16.664353 0.42524074 0.77021153 0.78800679 -0.2824961 -16.664353 0 906300 -16.664354 -16.664354 0.48480222 0.62005734 0.35114767 0.48320165 -16.664354 0 906400 -16.664354 -16.664354 -0.16310686 -0.054676986 0.1390212 -0.5736648 -16.664354 0 906500 -16.664354 -16.664354 -0.0022532458 0.00037619281 -0.0012325908 -0.0059033393 -16.664354 0 906600 -16.664354 -16.664354 0.0008779488 0.0022639558 0.0008663909 -0.00049650026 -16.664354 0 906700 -16.664354 -16.664354 0.0006502543 0.00072267453 9.0450369e-05 0.001137638 -16.664354 0 906800 -16.664354 -16.664354 1.3452188e-06 2.0478102e-06 -2.1049126e-05 2.3036973e-05 -16.664354 0 906900 -16.664354 -16.664354 -7.7044365e-06 -1.7364063e-05 -1.3885754e-06 -4.3606715e-06 -16.664354 0 907000 -16.664354 -16.664354 8.0748411e-08 1.2757228e-07 7.718325e-08 3.7489705e-08 -16.664354 0 907100 -16.664354 -16.664354 -3.4740341e-09 -2.489184e-08 1.8421487e-08 -3.9517494e-09 -16.664354 0 907158 -16.664354 -16.664354 -2.8272156e-09 -8.9601842e-10 -2.6129918e-09 -4.9726367e-09 -16.664354 0 Loop time of 1.82934 on 1 procs for 1084 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 = -16.6629368958 -16.6643543637 -16.6643543637 Force two-norm initial, final = 0.207712 3.50998e-12 Force max component initial, final = 0.195615 2.93037e-12 Final line search alpha, max atom move = 1 2.93037e-12 Iterations, force evaluations = 1084 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5154 | 1.5154 | 1.5154 | 0.0 | 82.84 Neigh | 0.032941 | 0.032941 | 0.032941 | 0.0 | 1.80 Comm | 0.070889 | 0.070889 | 0.070889 | 0.0 | 3.88 Output | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.02 Modify | 0.0012512 | 0.0012512 | 0.0012512 | 0.0 | 0.07 Other | | 0.2085 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 27 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 : 907158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907158 -16.652511 -16.652511 102.68918 -11.995249 6.3576141 313.70519 -16.652511 0 907200 -16.653732 -16.653732 4.6663633 0.0055684317 7.2537137 6.7398077 -16.653732 0 907300 -16.653767 -16.653767 1.1926817 0.25989339 1.6391556 1.678996 -16.653767 0 907400 -16.653767 -16.653767 -0.27598139 -0.30136565 -0.26627089 -0.26030764 -16.653767 0 907500 -16.653767 -16.653767 0.046061791 0.028502772 0.012588825 0.097093776 -16.653767 0 907600 -16.653767 -16.653767 0.025874293 0.022668199 0.020969298 0.03398538 -16.653767 0 907692 -16.653767 -16.653767 0.00017446684 -0.00094303968 -0.001094631 0.0025610711 -16.653767 0 Loop time of 1.06476 on 1 procs for 534 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6525108073 -16.6537673492 -16.6537673492 Force two-norm initial, final = 0.196231 1.76232e-06 Force max component initial, final = 0.184976 1.51008e-06 Final line search alpha, max atom move = 1 1.51008e-06 Iterations, force evaluations = 534 1067 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8848 | 0.8848 | 0.8848 | 0.0 | 83.10 Neigh | 0.029349 | 0.029349 | 0.029349 | 0.0 | 2.76 Comm | 0.037612 | 0.037612 | 0.037612 | 0.0 | 3.53 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.06 Other | | 0.1123 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 23 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907692 -16.657057 -16.657057 -29.615398 -6.3777552 7.9503431 -90.418782 -16.657057 0 907700 -16.65714 -16.65714 -1.8815985 5.9558474 -3.0438763 -8.5567667 -16.65714 0 907800 -16.657178 -16.657178 -1.0572161 -0.37741601 -1.2502776 -1.5439546 -16.657178 0 907900 -16.657179 -16.657179 -0.40686232 -0.010355889 -0.67761651 -0.53261458 -16.657179 0 908000 -16.657179 -16.657179 -0.091374838 0.069141758 -0.19307305 -0.15019322 -16.657179 0 908100 -16.657179 -16.657179 -0.00082674905 0.0015021138 0.0010262632 -0.0050086241 -16.657179 0 908200 -16.657179 -16.657179 4.9399691e-05 4.0174229e-05 8.5104058e-05 2.2920787e-05 -16.657179 0 908300 -16.657179 -16.657179 2.6250293e-05 2.5629913e-05 2.9906961e-05 2.3214003e-05 -16.657179 0 908400 -16.657179 -16.657179 -6.8501513e-09 9.8202424e-08 9.3580482e-08 -2.1233336e-07 -16.657179 0 908458 -16.657179 -16.657179 -4.0515461e-09 -1.7569152e-09 -2.7764077e-09 -7.6213155e-09 -16.657179 0 Loop time of 1.26081 on 1 procs for 766 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 = -16.6570568985 -16.6571790592 -16.6571790592 Force two-norm initial, final = 0.0567081 5.40057e-12 Force max component initial, final = 0.0533435 4.49632e-12 Final line search alpha, max atom move = 1 4.49632e-12 Iterations, force evaluations = 766 1531 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0618 | 1.0618 | 1.0618 | 0.0 | 84.22 Neigh | 0.0086949 | 0.0086949 | 0.0086949 | 0.0 | 0.69 Comm | 0.04793 | 0.04793 | 0.04793 | 0.0 | 3.80 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.07 Other | | 0.1413 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908458 -16.64682 -16.64682 92.132308 -15.850366 9.7627993 282.48449 -16.64682 0 908500 -16.647787 -16.647787 6.486549 -3.7840629 10.115256 13.128454 -16.647787 0 908600 -16.647827 -16.647827 0.56444551 0.84559044 -0.06139441 0.9091405 -16.647827 0 908700 -16.647827 -16.647827 0.037516767 0.044961019 0.032875943 0.03471334 -16.647827 0 908800 -16.647827 -16.647827 0.0075671278 0.010142211 0.026050165 -0.013490993 -16.647827 0 908876 -16.647827 -16.647827 3.4040323e-05 7.8730934e-06 6.4205519e-05 3.0042356e-05 -16.647827 0 Loop time of 0.673182 on 1 procs for 418 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 = -16.6468196918 -16.6478272108 -16.6478272108 Force two-norm initial, final = 0.176571 6.68988e-07 Force max component initial, final = 0.166625 1.19466e-07 Final line search alpha, max atom move = 0.5 5.97332e-08 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55446 | 0.55446 | 0.55446 | 0.0 | 82.36 Neigh | 0.018657 | 0.018657 | 0.018657 | 0.0 | 2.77 Comm | 0.025677 | 0.025677 | 0.025677 | 0.0 | 3.81 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.07 Other | | 0.07384 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 Neighbor list builds = 19 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908876 -16.639018 -16.639018 77.769354 -18.139584 8.1937001 243.25395 -16.639018 0 908900 -16.639704 -16.639704 -4.752419 1.7049101 -16.134121 0.1719544 -16.639704 0 909000 -16.639778 -16.639778 0.26694706 2.3231184 -0.5645838 -0.95769348 -16.639778 0 909100 -16.639778 -16.639778 0.37351341 0.15424367 0.42687699 0.53941956 -16.639778 0 909200 -16.639778 -16.639778 -0.035426017 -0.031286189 -0.047224759 -0.027767103 -16.639778 0 909300 -16.639778 -16.639778 -0.043690102 -0.036425755 -0.048238921 -0.046405631 -16.639778 0 909400 -16.639778 -16.639778 0.020538369 0.03846231 -0.018650252 0.041803049 -16.639778 0 909500 -16.639778 -16.639778 2.3951413e-05 -0.00027950323 0.00091069873 -0.00055934126 -16.639778 0 909502 -16.639778 -16.639778 0.00022705637 0.00020210404 -0.0013340748 0.0018131399 -16.639778 0 Loop time of 1.03803 on 1 procs for 626 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.639018206 -16.6397780735 -16.6397780735 Force two-norm initial, final = 0.152262 1.35383e-06 Force max component initial, final = 0.143555 1.07e-06 Final line search alpha, max atom move = 1 1.07e-06 Iterations, force evaluations = 626 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85311 | 0.85311 | 0.85311 | 0.0 | 82.19 Neigh | 0.029553 | 0.029553 | 0.029553 | 0.0 | 2.85 Comm | 0.03987 | 0.03987 | 0.03987 | 0.0 | 3.84 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.07 Other | | 0.1146 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62898 ave 62898 max 62898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62898 Ave neighs/atom = 542.224 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909502 -16.632534 -16.632534 64.407754 -17.600262 7.3200139 203.50351 -16.632534 0 909600 -16.63307 -16.63307 -0.47875258 -1.0653789 -0.66534175 0.29446288 -16.63307 0 909700 -16.633072 -16.633072 -0.0021290618 0.0077811789 -0.02536391 0.011195546 -16.633072 0 909800 -16.633072 -16.633072 0.0019510401 0.0044263796 -0.0030759242 0.0045026648 -16.633072 0 909857 -16.633072 -16.633072 2.4722133e-06 5.1409571e-07 2.8243472e-06 4.0781971e-06 -16.633072 0 Loop time of 0.578603 on 1 procs for 355 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 = -16.6325336658 -16.6330721137 -16.6330721137 Force two-norm initial, final = 0.127454 3.67925e-08 Force max component initial, final = 0.120147 8.17679e-09 Final line search alpha, max atom move = 0.5 4.0884e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47746 | 0.47746 | 0.47746 | 0.0 | 82.52 Neigh | 0.013716 | 0.013716 | 0.013716 | 0.0 | 2.37 Comm | 0.022261 | 0.022261 | 0.022261 | 0.0 | 3.85 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.06 Other | | 0.06472 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909857 -16.62735 -16.62735 52.190228 -14.438436 6.5571662 164.45195 -16.62735 0 909900 -16.627686 -16.627686 -5.4746392 16.789628 -0.59112371 -32.622422 -16.627686 0 910000 -16.627703 -16.627703 0.054515905 0.26037147 -0.072582668 -0.024241093 -16.627703 0 910100 -16.627703 -16.627703 0.0055790522 0.016235898 -0.02745918 0.027960439 -16.627703 0 910200 -16.627703 -16.627703 0.012620241 0.0059202849 0.0078687309 0.024071706 -16.627703 0 910212 -16.627703 -16.627703 -2.125791e-06 2.5915397e-05 -7.762199e-05 4.5329219e-05 -16.627703 0 Loop time of 0.609604 on 1 procs for 355 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 = -16.6273496742 -16.6277028832 -16.6277028832 Force two-norm initial, final = 0.102916 9.93793e-07 Force max component initial, final = 0.0971265 2.21219e-07 Final line search alpha, max atom move = 0.5 1.1061e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50836 | 0.50836 | 0.50836 | 0.0 | 83.39 Neigh | 0.0081177 | 0.0081177 | 0.0081177 | 0.0 | 1.33 Comm | 0.023243 | 0.023243 | 0.023243 | 0.0 | 3.81 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.07 Other | | 0.06935 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 910212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910212 -16.623428 -16.623428 38.929033 -12.037278 4.5312844 124.29309 -16.623428 0 910300 -16.623633 -16.623633 1.1405076 2.4184653 0.27827936 0.72477819 -16.623633 0 910400 -16.623633 -16.623633 0.14394918 0.17200417 0.051758331 0.20808505 -16.623633 0 910500 -16.623633 -16.623633 0.0033630476 0.002262953 0.0043161844 0.0035100053 -16.623633 0 910581 -16.623633 -16.623633 -5.9287577e-09 -3.3964091e-08 1.9470956e-07 -1.7853174e-07 -16.623633 0 Loop time of 0.655222 on 1 procs for 369 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 = -16.6234280198 -16.6236329188 -16.6236329188 Force two-norm initial, final = 0.077813 1.86668e-08 Force max component initial, final = 0.0734305 3.82651e-09 Final line search alpha, max atom move = 0.5 1.91326e-09 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54254 | 0.54254 | 0.54254 | 0.0 | 82.80 Neigh | 0.010943 | 0.010943 | 0.010943 | 0.0 | 1.67 Comm | 0.025034 | 0.025034 | 0.025034 | 0.0 | 3.82 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.06 Other | | 0.0762 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62994 ave 62994 max 62994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62994 Ave neighs/atom = 543.052 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 : 910581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910581 -16.620727 -16.620727 26.814196 -9.3359153 3.9245913 85.853913 -16.620727 0 910600 -16.620814 -16.620814 -10.489711 -19.186695 -5.8293954 -6.4530421 -16.620814 0 910700 -16.620826 -16.620826 -0.03797549 0.0086568415 -0.044394029 -0.078189281 -16.620826 0 910800 -16.620826 -16.620826 -0.00031911249 -0.0069669916 0.0013603165 0.0046493377 -16.620826 0 910900 -16.620826 -16.620826 -6.6641894e-07 -1.2715517e-05 2.0505227e-05 -9.7889665e-06 -16.620826 0 910936 -16.620826 -16.620826 -1.0753058e-07 -1.6069508e-06 2.0959994e-07 1.0747591e-06 -16.620826 0 Loop time of 0.586817 on 1 procs for 355 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 = -16.6207272093 -16.6208258657 -16.6208258657 Force two-norm initial, final = 0.0537831 1.54063e-08 Force max component initial, final = 0.0507329 3.41279e-09 Final line search alpha, max atom move = 0.5 1.7064e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49066 | 0.49066 | 0.49066 | 0.0 | 83.61 Neigh | 0.0070806 | 0.0070806 | 0.0070806 | 0.0 | 1.21 Comm | 0.022118 | 0.022118 | 0.022118 | 0.0 | 3.77 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.07 Other | | 0.06644 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 910936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910936 -16.619216 -16.619216 16.079717 -3.1482706 2.2477751 49.139648 -16.619216 0 911000 -16.619247 -16.619247 1.6437431 1.9241288 2.0162175 0.99088304 -16.619247 0 911100 -16.619248 -16.619248 -0.21933429 0.038995231 0.023518289 -0.72051639 -16.619248 0 911200 -16.619248 -16.619248 -0.030147205 0.0087884674 -0.18392637 0.084696288 -16.619248 0 911300 -16.619248 -16.619248 -0.00060182742 0.018420305 -0.011380117 -0.0088456703 -16.619248 0 911400 -16.619248 -16.619248 0.00043855084 0.0002654027 0.0002802291 0.00077002071 -16.619248 0 911500 -16.619248 -16.619248 7.8829017e-05 6.4245269e-05 -1.4964837e-05 0.00018720662 -16.619248 0 911530 -16.619248 -16.619248 4.0084759e-05 -3.2558247e-05 -3.1899026e-05 0.00018471155 -16.619248 0 Loop time of 0.991635 on 1 procs for 594 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 = -16.6192159189 -16.6192478238 -16.6192478238 Force two-norm initial, final = 0.0306099 1.14926e-07 Force max component initial, final = 0.0290424 1.09168e-07 Final line search alpha, max atom move = 1 1.09168e-07 Iterations, force evaluations = 594 1187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83357 | 0.83357 | 0.83357 | 0.0 | 84.06 Neigh | 0.0074136 | 0.0074136 | 0.0074136 | 0.0 | 0.75 Comm | 0.037494 | 0.037494 | 0.037494 | 0.0 | 3.78 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.07 Other | | 0.1122 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 911530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911530 -16.618885 -16.618885 2.9730656 -1.3533119 0.23464072 10.037868 -16.618885 0 911600 -16.618886 -16.618886 0.084587886 -0.051317405 0.14147266 0.1636084 -16.618886 0 911700 -16.618886 -16.618886 5.1103858e-05 -4.9914341e-06 0.0004746202 -0.0003163172 -16.618886 0 911739 -16.618886 -16.618886 -0.00023064001 -0.00065947422 0.00044045041 -0.00047289623 -16.618886 0 Loop time of 0.329225 on 1 procs for 209 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6188845458 -16.6188861407 -16.6188861407 Force two-norm initial, final = 0.00636108 5.52154e-07 Force max component initial, final = 0.00593314 3.89807e-07 Final line search alpha, max atom move = 1 3.89807e-07 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28026 | 0.28026 | 0.28026 | 0.0 | 85.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012181 | 0.012181 | 0.012181 | 0.0 | 3.70 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.07 Other | | 0.0365 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 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 : 911739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911739 -16.619722 -16.619722 -7.4989472 2.8467789 -0.91631948 -24.427301 -16.619722 0 911800 -16.61973 -16.61973 -0.095051025 -0.13513295 -0.077803292 -0.072216835 -16.61973 0 911900 -16.61973 -16.61973 -0.010601557 -0.012839953 -0.010175935 -0.0087887819 -16.61973 0 912000 -16.61973 -16.61973 -0.00058272653 -0.00069074679 -0.00070188939 -0.0003555434 -16.61973 0 912100 -16.61973 -16.61973 0.0009227594 0.00084337844 0.00037777073 0.001547129 -16.61973 0 912200 -16.61973 -16.61973 1.5286752e-07 3.0293863e-07 5.708047e-08 9.8583456e-08 -16.61973 0 912300 -16.61973 -16.61973 -6.6778406e-09 -1.4104646e-08 -7.8988281e-09 1.9699521e-09 -16.61973 0 912400 -16.61973 -16.61973 2.6020154e-09 1.4388892e-09 4.9511008e-09 1.416056e-09 -16.61973 0 912493 -16.61973 -16.61973 1.0169133e-09 1.5111012e-09 1.8052859e-09 -2.6564714e-10 -16.61973 0 Loop time of 1.26842 on 1 procs for 754 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6197219551 -16.6197304645 -16.6197304645 Force two-norm initial, final = 0.0153186 1.41574e-12 Force max component initial, final = 0.0144387 1.06704e-12 Final line search alpha, max atom move = 1 1.06704e-12 Iterations, force evaluations = 754 1507 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0707 | 1.0707 | 1.0707 | 0.0 | 84.41 Neigh | 0.0049288 | 0.0049288 | 0.0049288 | 0.0 | 0.39 Comm | 0.047525 | 0.047525 | 0.047525 | 0.0 | 3.75 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.07 Other | | 0.1442 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912493 -16.621737 -16.621737 -17.721696 7.3343652 -1.4118791 -59.087574 -16.621737 0 912500 -16.621772 -16.621772 3.169771 5.5839898 -3.9144266 7.8397497 -16.621772 0 912600 -16.621787 -16.621787 2.4962313 3.3428047 2.2592247 1.8866645 -16.621787 0 912700 -16.621788 -16.621788 0.026105706 0.30555892 0.11304866 -0.34029046 -16.621788 0 912800 -16.621788 -16.621788 -0.20235348 -0.14302691 -0.17407373 -0.2899598 -16.621788 0 912900 -16.621788 -16.621788 0.0092969406 -0.023424336 0.031747425 0.019567733 -16.621788 0 912977 -16.621788 -16.621788 -0.00016832317 -0.00019833157 -0.00045816488 0.00015152694 -16.621788 0 Loop time of 0.871647 on 1 procs for 484 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 = -16.6217373175 -16.6217878253 -16.6217878253 Force two-norm initial, final = 0.0370587 4.42124e-07 Force max component initial, final = 0.0349242 2.70774e-07 Final line search alpha, max atom move = 1 2.70774e-07 Iterations, force evaluations = 484 967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72959 | 0.72959 | 0.72959 | 0.0 | 83.70 Neigh | 0.0064955 | 0.0064955 | 0.0064955 | 0.0 | 0.75 Comm | 0.033126 | 0.033126 | 0.033126 | 0.0 | 3.80 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.06 Other | | 0.1017 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62898 ave 62898 max 62898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62898 Ave neighs/atom = 542.224 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912977 -16.624955 -16.624955 -29.375804 8.7574568 -3.4199294 -93.464941 -16.624955 0 913000 -16.625068 -16.625068 0.85209625 -1.5620553 3.2450161 0.87332793 -16.625068 0 913100 -16.625083 -16.625083 0.30569992 -0.38747472 0.52202748 0.782547 -16.625083 0 913200 -16.625083 -16.625083 0.42984615 0.88711505 0.64465935 -0.24223594 -16.625083 0 913300 -16.625084 -16.625084 0.1639908 0.49530555 0.033541969 -0.036875129 -16.625084 0 913400 -16.625084 -16.625084 0.019287888 -0.0014381001 0.1367642 -0.077462433 -16.625084 0 913500 -16.625084 -16.625084 1.4453558e-05 1.9673681e-05 -1.5108229e-05 3.8795222e-05 -16.625084 0 913600 -16.625084 -16.625084 5.2299117e-07 1.1185568e-05 -4.3770197e-06 -5.239575e-06 -16.625084 0 913683 -16.625084 -16.625084 -1.0958838e-09 -4.6115785e-10 -2.9341851e-09 1.076915e-10 -16.625084 0 Loop time of 1.19345 on 1 procs for 706 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 = -16.6249552359 -16.6250835939 -16.6250835939 Force two-norm initial, final = 0.058457 8.41932e-11 Force max component initial, final = 0.0552369 1.58616e-11 Final line search alpha, max atom move = 0.5 7.93078e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.004 | 1.004 | 1.004 | 0.0 | 84.13 Neigh | 0.010982 | 0.010982 | 0.010982 | 0.0 | 0.92 Comm | 0.044398 | 0.044398 | 0.044398 | 0.0 | 3.72 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.07 Other | | 0.1331 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913683 -16.62941 -16.62941 -40.206224 10.71486 -4.6765007 -126.65703 -16.62941 0 913700 -16.629618 -16.629618 -3.6863557 -0.43488711 -6.015049 -4.6091311 -16.629618 0 913800 -16.62965 -16.62965 0.33809557 0.30821756 1.7465073 -1.0404381 -16.62965 0 913900 -16.62965 -16.62965 -0.60439584 -0.99806461 0.32916104 -1.144284 -16.62965 0 914000 -16.629651 -16.629651 -0.20211995 -0.14752451 -0.40603032 -0.052805025 -16.629651 0 914100 -16.629651 -16.629651 0.0010699082 0.0092431457 -0.0095704588 0.0035370377 -16.629651 0 914200 -16.629651 -16.629651 1.7000126e-06 -3.513922e-06 -7.6024696e-08 8.6899843e-06 -16.629651 0 914242 -16.629651 -16.629651 7.7461234e-06 2.6794494e-06 8.1343168e-06 1.2424604e-05 -16.629651 0 Loop time of 0.945457 on 1 procs for 559 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 = -16.629409948 -16.6296506433 -16.6296506433 Force two-norm initial, final = 0.0791834 1.49634e-08 Force max component initial, final = 0.0748389 7.34142e-09 Final line search alpha, max atom move = 1 7.34142e-09 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78826 | 0.78826 | 0.78826 | 0.0 | 83.37 Neigh | 0.014513 | 0.014513 | 0.014513 | 0.0 | 1.54 Comm | 0.035794 | 0.035794 | 0.035794 | 0.0 | 3.79 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.06 Other | | 0.1061 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 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 : 914242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914242 -16.635143 -16.635143 -50.6605 13.04305 -6.248154 -158.7764 -16.635143 0 914300 -16.635525 -16.635525 3.2195118 1.4561682 16.224426 -8.0220591 -16.635525 0 914400 -16.635529 -16.635529 0.19059608 0.41126537 0.11052197 0.050000894 -16.635529 0 914500 -16.635529 -16.635529 -0.0033208236 0.0076049185 -0.026744442 0.0091770529 -16.635529 0 914600 -16.635529 -16.635529 -2.5925072e-06 0.00011496933 -0.00013175632 9.0094697e-06 -16.635529 0 914609 -16.635529 -16.635529 -3.6050059e-07 -7.1151443e-06 5.3210735e-06 7.1256902e-07 -16.635529 0 Loop time of 0.65835 on 1 procs for 367 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 = -16.6351425844 -16.6355291093 -16.6355291093 Force two-norm initial, final = 0.0992927 4.37988e-08 Force max component initial, final = 0.0937932 9.74564e-09 Final line search alpha, max atom move = 0.5 4.87282e-09 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54217 | 0.54217 | 0.54217 | 0.0 | 82.35 Neigh | 0.016259 | 0.016259 | 0.016259 | 0.0 | 2.47 Comm | 0.024902 | 0.024902 | 0.024902 | 0.0 | 3.78 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.06 Other | | 0.07449 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62836 ave 62836 max 62836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62836 Ave neighs/atom = 541.69 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 : 914609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914609 -16.642183 -16.642183 -60.601974 14.194858 -6.7131024 -189.28768 -16.642183 0 914700 -16.642744 -16.642744 0.66610282 0.7137785 0.80818601 0.47634395 -16.642744 0 914800 -16.642745 -16.642745 -0.0012750767 0.0087045515 0.01204708 -0.024576861 -16.642745 0 914900 -16.642745 -16.642745 0.025371251 0.032610642 0.016255137 0.027247973 -16.642745 0 915000 -16.642745 -16.642745 -0.0022130889 -0.0010163995 -0.0034800412 -0.0021428261 -16.642745 0 915100 -16.642745 -16.642745 -8.5006053e-05 -0.00038632224 1.9453078e-06 0.00012935877 -16.642745 0 915200 -16.642745 -16.642745 5.5326593e-06 2.4278038e-06 7.7708174e-06 6.3993567e-06 -16.642745 0 915258 -16.642745 -16.642745 -2.8835633e-07 1.4291266e-06 -1.3903929e-06 -9.0380276e-07 -16.642745 0 Loop time of 1.11256 on 1 procs for 649 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 = -16.6421829547 -16.6427453508 -16.6427453508 Force two-norm initial, final = 0.118358 1.50507e-09 Force max component initial, final = 0.11178 8.43574e-10 Final line search alpha, max atom move = 1 8.43574e-10 Iterations, force evaluations = 649 1295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92173 | 0.92173 | 0.92173 | 0.0 | 82.85 Neigh | 0.022916 | 0.022916 | 0.022916 | 0.0 | 2.06 Comm | 0.04182 | 0.04182 | 0.04182 | 0.0 | 3.76 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.06 Other | | 0.1252 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62860 ave 62860 max 62860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62860 Ave neighs/atom = 541.897 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 : 915258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915258 -16.650543 -16.650543 -70.69382 13.921344 -8.404757 -217.59805 -16.650543 0 915300 -16.651265 -16.651265 -8.4185348 -2.4158125 -8.1661006 -14.673691 -16.651265 0 915400 -16.651302 -16.651302 0.69643534 -0.2385038 1.1471082 1.1807017 -16.651302 0 915500 -16.651302 -16.651302 -0.025997776 -0.10305136 -0.26803767 0.29309571 -16.651302 0 915600 -16.651302 -16.651302 -0.0017150346 0.022466369 -0.009815875 -0.017795597 -16.651302 0 915678 -16.651302 -16.651302 -0.0029616716 0.00025452896 -0.0063585706 -0.0027809733 -16.651302 0 Loop time of 0.69788 on 1 procs for 420 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6505427062 -16.651302173 -16.651302173 Force two-norm initial, final = 0.13605 4.44368e-06 Force max component initial, final = 0.128448 3.75197e-06 Final line search alpha, max atom move = 1 3.75197e-06 Iterations, force evaluations = 420 839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57865 | 0.57865 | 0.57865 | 0.0 | 82.92 Neigh | 0.014461 | 0.014461 | 0.014461 | 0.0 | 2.07 Comm | 0.026592 | 0.026592 | 0.026592 | 0.0 | 3.81 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.07 Other | | 0.07759 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62916 ave 62916 max 62916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62916 Ave neighs/atom = 542.379 Neighbor list builds = 13 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915678 -16.660146 -16.660146 -79.624699 12.601666 -8.0863719 -243.38939 -16.660146 0 915700 -16.661008 -16.661008 -7.1288619 -8.5091356 -3.1609349 -9.7165151 -16.661008 0 915800 -16.661101 -16.661101 -0.033286513 0.27485077 -0.16621838 -0.20849193 -16.661101 0 915900 -16.661102 -16.661102 -0.0058175481 0.0078770934 -0.016373313 -0.0089564247 -16.661102 0 916000 -16.661102 -16.661102 -0.0014547344 -0.0029209751 -0.0002732098 -0.0011700182 -16.661102 0 916034 -16.661102 -16.661102 -7.1068782e-08 -3.9818426e-07 2.6223483e-07 -7.7256923e-08 -16.661102 0 Loop time of 0.597424 on 1 procs for 356 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 = -16.6601459014 -16.6611017563 -16.6611017563 Force two-norm initial, final = 0.152022 1.33065e-08 Force max component initial, final = 0.143608 3.51083e-09 Final line search alpha, max atom move = 0.5 1.75541e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49454 | 0.49454 | 0.49454 | 0.0 | 82.78 Neigh | 0.014814 | 0.014814 | 0.014814 | 0.0 | 2.48 Comm | 0.022499 | 0.022499 | 0.022499 | 0.0 | 3.77 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.06 Other | | 0.06508 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 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 : 916034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916034 -16.670755 -16.670755 -84.85721 9.2335938 -7.243166 -256.56206 -16.670755 0 916100 -16.67184 -16.67184 -2.1002244 -6.7385685 -2.8824165 3.3203119 -16.67184 0 916200 -16.671857 -16.671857 0.27594162 -0.24656133 0.96717175 0.10721445 -16.671857 0 916300 -16.671857 -16.671857 0.15954367 -0.011444569 0.20399338 0.28608219 -16.671857 0 916400 -16.671857 -16.671857 0.0034252953 0.00027987575 -0.0031112576 0.013107268 -16.671857 0 916500 -16.671857 -16.671857 -0.0012724146 -0.0018299793 -5.0414335e-07 -0.0019867604 -16.671857 0 916600 -16.671857 -16.671857 -1.0270937e-05 0.00036851348 -0.00013384803 -0.00026547826 -16.671857 0 916700 -16.671857 -16.671857 5.834603e-05 7.1871783e-05 6.2775474e-05 4.0390834e-05 -16.671857 0 916800 -16.671857 -16.671857 2.6505777e-06 5.3051551e-06 -6.5014036e-07 3.2967182e-06 -16.671857 0 916900 -16.671857 -16.671857 -5.7711619e-09 -1.5187616e-08 -3.6177559e-10 -1.7640938e-09 -16.671857 0 916902 -16.671857 -16.671857 -2.2906685e-10 -4.8305853e-10 -8.2673903e-10 6.2259701e-10 -16.671857 0 Loop time of 1.53203 on 1 procs for 868 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 = -16.670755479 -16.6718574214 -16.6718574214 Force two-norm initial, final = 0.160443 1.92771e-12 Force max component initial, final = 0.151306 4.87342e-13 Final line search alpha, max atom move = 1 4.87342e-13 Iterations, force evaluations = 868 1733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2704 | 1.2704 | 1.2704 | 0.0 | 82.92 Neigh | 0.029387 | 0.029387 | 0.029387 | 0.0 | 1.92 Comm | 0.059095 | 0.059095 | 0.059095 | 0.0 | 3.86 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.02 Modify | 0.0010302 | 0.0010302 | 0.0010302 | 0.0 | 0.07 Other | | 0.1719 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916902 -16.681857 -16.681857 -86.861635 3.8110648 -5.3061377 -259.08983 -16.681857 0 917000 -16.682999 -16.682999 0.30018233 0.6383245 0.013460124 0.24876236 -16.682999 0 917100 -16.683003 -16.683003 -0.093477417 -0.091132455 -0.050960892 -0.1383389 -16.683003 0 917200 -16.683003 -16.683003 0.23163092 0.4171179 0.24827185 0.029503 -16.683003 0 917300 -16.683003 -16.683003 -0.0019734679 0.0015544231 -0.010828801 0.0033539744 -16.683003 0 917400 -16.683003 -16.683003 -0.00038034157 -0.00048121527 7.2370201e-05 -0.00073217965 -16.683003 0 917443 -16.683003 -16.683003 0.0034275035 0.00074268397 0.0061944953 0.0033453314 -16.683003 0 Loop time of 0.916696 on 1 procs for 541 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 = -16.6818573664 -16.6830030016 -16.6830030016 Force two-norm initial, final = 0.162092 4.2901e-06 Force max component initial, final = 0.152718 3.64962e-06 Final line search alpha, max atom move = 1 3.64962e-06 Iterations, force evaluations = 541 1081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75003 | 0.75003 | 0.75003 | 0.0 | 81.82 Neigh | 0.032879 | 0.032879 | 0.032879 | 0.0 | 3.59 Comm | 0.035208 | 0.035208 | 0.035208 | 0.0 | 3.84 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.06 Other | | 0.09786 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 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 : 917443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917443 -16.692577 -16.692577 -81.761539 -3.052274 -0.93588508 -241.29646 -16.692577 0 917500 -16.693555 -16.693555 -3.1824343 -2.6072702 -20.288468 13.348435 -16.693555 0 917600 -16.693581 -16.693581 0.91976444 -0.27958975 0.91191004 2.126973 -16.693581 0 917700 -16.693581 -16.693581 -0.26675953 -0.014877945 -0.66588428 -0.11951638 -16.693581 0 917800 -16.693581 -16.693581 0.0033479176 0.010132111 0.02421628 -0.024304638 -16.693581 0 917900 -16.693581 -16.693581 -2.0731383e-05 2.1481123e-05 -2.261559e-06 -8.1413714e-05 -16.693581 0 917961 -16.693581 -16.693581 -5.5955717e-09 -2.7407893e-08 9.2767414e-08 -8.2146236e-08 -16.693581 0 Loop time of 0.959219 on 1 procs for 518 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6925765454 -16.6935813984 -16.6935813984 Force two-norm initial, final = 0.151118 2.80447e-10 Force max component initial, final = 0.142157 5.56437e-11 Final line search alpha, max atom move = 0.5 2.78219e-11 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77642 | 0.77642 | 0.77642 | 0.0 | 80.94 Neigh | 0.03763 | 0.03763 | 0.03763 | 0.0 | 3.92 Comm | 0.037011 | 0.037011 | 0.037011 | 0.0 | 3.86 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.07 Other | | 0.1074 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63058 ave 63058 max 63058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63058 Ave neighs/atom = 543.603 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 : 917961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917961 -16.701561 -16.701561 -67.707875 -13.01616 6.3076171 -196.41508 -16.701561 0 918000 -16.70219 -16.70219 2.5123398 6.0762933 2.7948454 -1.3341193 -16.70219 0 918100 -16.702223 -16.702223 -1.5116892 -1.2184789 0.23946893 -3.5560577 -16.702223 0 918200 -16.702224 -16.702224 0.099215461 0.26914018 0.13526348 -0.10675728 -16.702224 0 918300 -16.702224 -16.702224 0.0023491005 0.0060002413 0.036866932 -0.035819872 -16.702224 0 918400 -16.702224 -16.702224 -0.00026762675 0.0013689626 0.0008129755 -0.0029848183 -16.702224 0 918450 -16.702224 -16.702224 4.4888399e-05 0.0001094248 -4.3675427e-05 6.8915827e-05 -16.702224 0 Loop time of 0.877459 on 1 procs for 489 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7015611108 -16.7022235647 -16.7022235647 Force two-norm initial, final = 0.123401 9.49525e-08 Force max component initial, final = 0.115662 6.44081e-08 Final line search alpha, max atom move = 1 6.44081e-08 Iterations, force evaluations = 489 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73027 | 0.73027 | 0.73027 | 0.0 | 83.23 Neigh | 0.022675 | 0.022675 | 0.022675 | 0.0 | 2.58 Comm | 0.031448 | 0.031448 | 0.031448 | 0.0 | 3.58 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.06 Other | | 0.09235 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 Neighbor list builds = 17 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918450 -16.707205 -16.707205 -41.907942 -22.85775 15.952825 -118.8189 -16.707205 0 918500 -16.707435 -16.707435 0.33815906 10.183688 -5.8320852 -3.3371253 -16.707435 0 918600 -16.707444 -16.707444 -0.16501738 0.032586787 -0.51241072 -0.015228209 -16.707444 0 918700 -16.707444 -16.707444 -0.0024221092 -0.032477898 0.016747405 0.0084641652 -16.707444 0 918800 -16.707444 -16.707444 0.00011925888 -7.7373702e-05 -0.00012417358 0.00055932392 -16.707444 0 918813 -16.707444 -16.707444 5.8883252e-06 2.9140338e-05 -1.2314086e-05 8.3872417e-07 -16.707444 0 Loop time of 0.789527 on 1 procs for 363 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7072050238 -16.7074444396 -16.7074444396 Force two-norm initial, final = 0.0763915 2.54916e-07 Force max component initial, final = 0.0699431 5.29876e-08 Final line search alpha, max atom move = 0.5 2.64938e-08 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67323 | 0.67323 | 0.67323 | 0.0 | 85.27 Neigh | 0.011724 | 0.011724 | 0.011724 | 0.0 | 1.48 Comm | 0.024066 | 0.024066 | 0.024066 | 0.0 | 3.05 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.01 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.05 Other | | 0.07998 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 918813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918813 -16.70833 -16.70833 -8.8226869 -32.330604 26.543296 -20.680753 -16.70833 0 918900 -16.708338 -16.708338 -0.010680672 0.038510233 -0.0045818085 -0.065970439 -16.708338 0 919000 -16.708338 -16.708338 -0.00052595299 -0.0038939212 0.0021338798 0.00018218244 -16.708338 0 919100 -16.708338 -16.708338 -6.4453053e-06 -1.6177514e-06 -7.3235119e-06 -1.0394652e-05 -16.708338 0 919172 -16.708338 -16.708338 8.4414898e-09 -2.0016694e-07 1.8812392e-07 3.7367491e-08 -16.708338 0 Loop time of 0.708893 on 1 procs for 359 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7083297697 -16.7083378668 -16.7083378668 Force two-norm initial, final = 0.0278081 8.61934e-10 Force max component initial, final = 0.0190275 1.49871e-10 Final line search alpha, max atom move = 0.5 7.49356e-11 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60178 | 0.60178 | 0.60178 | 0.0 | 84.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021781 | 0.021781 | 0.021781 | 0.0 | 3.07 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.01 Modify | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.06 Other | | 0.08485 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 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 : 919172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919172 -16.705032 -16.705032 26.349482 -37.799772 36.334894 80.513324 -16.705032 0 919200 -16.705128 -16.705128 -4.4093572 -1.6504928 -9.5507538 -2.0268251 -16.705128 0 919300 -16.705135 -16.705135 -1.0583388 -1.1574399 -1.4755662 -0.54201044 -16.705135 0 919400 -16.705135 -16.705135 -0.11994804 -0.097533931 -0.17107234 -0.091237841 -16.705135 0 919500 -16.705135 -16.705135 -0.053269143 0.02238151 -0.079921801 -0.10226714 -16.705135 0 919600 -16.705135 -16.705135 -0.0027917481 -0.0025027909 -0.0011213128 -0.0047511407 -16.705135 0 919700 -16.705135 -16.705135 0.0025530021 0.0021808518 0.0031779493 0.0023002053 -16.705135 0 919729 -16.705135 -16.705135 0.00011034716 0.00066744117 0.00047966961 -0.00081606931 -16.705135 0 Loop time of 1.00189 on 1 procs for 557 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7050322155 -16.7051354058 -16.7051354058 Force two-norm initial, final = 0.0592321 7.11844e-07 Force max component initial, final = 0.0473825 4.80239e-07 Final line search alpha, max atom move = 1 4.80239e-07 Iterations, force evaluations = 557 1113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85554 | 0.85554 | 0.85554 | 0.0 | 85.39 Neigh | 0.0060081 | 0.0060081 | 0.0060081 | 0.0 | 0.60 Comm | 0.034961 | 0.034961 | 0.034961 | 0.0 | 3.49 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.06 Other | | 0.1046 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 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 : 919729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919729 -16.698638 -16.698638 52.77146 -40.441431 41.954042 156.80177 -16.698638 0 919800 -16.699002 -16.699002 -0.57440569 -3.0300611 11.355145 -10.048301 -16.699002 0 919900 -16.699007 -16.699007 -0.0060326369 0.025119252 0.079834021 -0.12305118 -16.699007 0 920000 -16.699007 -16.699007 -0.0035379919 0.00014482564 -0.0010249999 -0.0097338015 -16.699007 0 920084 -16.699007 -16.699007 5.8753785e-08 1.9993893e-06 -3.1904666e-06 1.3673386e-06 -16.699007 0 Loop time of 0.602282 on 1 procs for 355 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 = -16.6986383087 -16.6990068523 -16.6990068523 Force two-norm initial, final = 0.104286 7.82557e-08 Force max component initial, final = 0.09229 1.64128e-08 Final line search alpha, max atom move = 0.5 8.20642e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49123 | 0.49123 | 0.49123 | 0.0 | 81.56 Neigh | 0.021887 | 0.021887 | 0.021887 | 0.0 | 3.63 Comm | 0.022846 | 0.022846 | 0.022846 | 0.0 | 3.79 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.07 Other | | 0.06583 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 920084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920084 -16.690849 -16.690849 68.977901 -37.159863 42.737233 201.35633 -16.690849 0 920100 -16.691343 -16.691343 -30.030561 -84.897302 -0.5334146 -4.6609667 -16.691343 0 920200 -16.691423 -16.691423 -0.31123842 -0.96572823 -1.6311052 1.6631182 -16.691423 0 920300 -16.691423 -16.691423 -0.14125592 -0.12637475 -0.8433795 0.5459865 -16.691423 0 920400 -16.691423 -16.691423 -0.10897882 -0.18429054 -0.19564948 0.053003563 -16.691423 0 920500 -16.691423 -16.691423 0.0017777793 0.01941113 0.028584997 -0.04266279 -16.691423 0 920572 -16.691423 -16.691423 6.5862179e-05 -0.00028617686 -7.4353283e-05 0.00055811668 -16.691423 0 Loop time of 0.811353 on 1 procs for 488 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 = -16.6908488181 -16.6914230825 -16.6914230825 Force two-norm initial, final = 0.130555 3.80611e-07 Force max component initial, final = 0.118543 3.28555e-07 Final line search alpha, max atom move = 1 3.28555e-07 Iterations, force evaluations = 488 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67603 | 0.67603 | 0.67603 | 0.0 | 83.32 Neigh | 0.016621 | 0.016621 | 0.016621 | 0.0 | 2.05 Comm | 0.030267 | 0.030267 | 0.030267 | 0.0 | 3.73 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.06 Other | | 0.08778 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 Neighbor list builds = 17 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 : 920572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920572 -16.682935 -16.682935 72.308217 -34.778723 39.488742 212.21463 -16.682935 0 920600 -16.683501 -16.683501 -4.5043807 28.439222 2.1985707 -44.150935 -16.683501 0 920700 -16.683557 -16.683557 -1.037394 -2.8115261 -1.5745204 1.2738645 -16.683557 0 920800 -16.683558 -16.683558 -1.2120576 -1.3091556 -0.72198846 -1.6050287 -16.683558 0 920900 -16.683558 -16.683558 -0.039348706 -0.5597937 -0.073069287 0.51481687 -16.683558 0 921000 -16.683558 -16.683558 0.0016479716 0.012804712 -0.0014500819 -0.0064107148 -16.683558 0 921100 -16.683558 -16.683558 0.00028597661 0.00045689389 0.00039502401 6.0119394e-06 -16.683558 0 921200 -16.683558 -16.683558 2.4080135e-05 2.3841507e-05 3.0587958e-05 1.7810938e-05 -16.683558 0 921251 -16.683558 -16.683558 -1.292831e-06 -2.0794356e-06 -1.3836718e-06 -4.1538578e-07 -16.683558 0 Loop time of 1.16777 on 1 procs for 679 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 = -16.6829348668 -16.6835584253 -16.6835584253 Force two-norm initial, final = 0.13649 3.84881e-09 Force max component initial, final = 0.124976 1.22519e-09 Final line search alpha, max atom move = 1 1.22519e-09 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97094 | 0.97094 | 0.97094 | 0.0 | 83.14 Neigh | 0.018013 | 0.018013 | 0.018013 | 0.0 | 1.54 Comm | 0.044776 | 0.044776 | 0.044776 | 0.0 | 3.83 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.07 Other | | 0.1331 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 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 : 921251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921251 -16.67567 -16.67567 68.280698 -31.331497 34.382014 201.79158 -16.67567 0 921300 -16.676207 -16.676207 7.3800602 8.8581826 3.9752152 9.3067829 -16.676207 0 921400 -16.676222 -16.676222 -0.57688578 0.19463218 -1.4844649 -0.44082467 -16.676222 0 921500 -16.676223 -16.676223 -0.5402555 -0.70208091 -0.70351691 -0.2151687 -16.676223 0 921600 -16.676223 -16.676223 0.0038970667 -0.032718689 0.03924047 0.0051694193 -16.676223 0 921700 -16.676223 -16.676223 0.00016447437 -0.00012166986 -0.00027012399 0.00088521695 -16.676223 0 921710 -16.676223 -16.676223 0.00022726203 0.00062344324 0.00040314134 -0.00034479849 -16.676223 0 Loop time of 0.763444 on 1 procs for 459 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.675670279 -16.6762225949 -16.6762225949 Force two-norm initial, final = 0.129146 5.00811e-07 Force max component initial, final = 0.118879 3.67441e-07 Final line search alpha, max atom move = 1 3.67441e-07 Iterations, force evaluations = 459 917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62642 | 0.62642 | 0.62642 | 0.0 | 82.05 Neigh | 0.023657 | 0.023657 | 0.023657 | 0.0 | 3.10 Comm | 0.029298 | 0.029298 | 0.029298 | 0.0 | 3.84 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.06 Other | | 0.08348 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63066 ave 63066 max 63066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63066 Ave neighs/atom = 543.672 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921710 -16.669437 -16.669437 58.993894 -25.895948 28.640683 174.23695 -16.669437 0 921800 -16.669853 -16.669853 -4.3808787 -6.230171 -2.4664706 -4.4459945 -16.669853 0 921900 -16.669855 -16.669855 -0.21556848 -0.012494103 -0.82739685 0.19318552 -16.669855 0 922000 -16.669855 -16.669855 0.0004097589 0.015227953 -0.014107073 0.0001083959 -16.669855 0 922100 -16.669855 -16.669855 0.0015637018 0.0017127873 0.0013982577 0.0015800603 -16.669855 0 922200 -16.669855 -16.669855 0.00022843401 9.4216702e-05 -0.00036721522 0.00095830055 -16.669855 0 922300 -16.669855 -16.669855 6.206497e-05 7.8685908e-05 6.4522662e-05 4.298634e-05 -16.669855 0 922309 -16.669855 -16.669855 -0.00023182364 -0.00033912824 -0.00031800544 -3.8337228e-05 -16.669855 0 Loop time of 1.02731 on 1 procs for 599 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 = -16.6694368403 -16.6698547613 -16.6698547613 Force two-norm initial, final = 0.111371 2.79921e-07 Force max component initial, final = 0.102681 1.99927e-07 Final line search alpha, max atom move = 1 1.99927e-07 Iterations, force evaluations = 599 1197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85354 | 0.85354 | 0.85354 | 0.0 | 83.08 Neigh | 0.01853 | 0.01853 | 0.01853 | 0.0 | 1.80 Comm | 0.039028 | 0.039028 | 0.039028 | 0.0 | 3.80 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.07 Other | | 0.1154 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 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 : 922309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922309 -16.664422 -16.664422 47.985345 -20.174506 22.401769 141.72877 -16.664422 0 922400 -16.664698 -16.664698 0.096958095 -1.8008854 0.96274463 1.1290151 -16.664698 0 922500 -16.664699 -16.664699 0.029023206 0.0031778042 0.09683126 -0.012939446 -16.664699 0 922600 -16.664699 -16.664699 0.0018070911 0.00070068822 0.0034719857 0.0012485994 -16.664699 0 922664 -16.664699 -16.664699 -2.5761647e-07 -6.6500082e-07 -4.0444897e-08 -6.7403704e-08 -16.664699 0 Loop time of 0.674548 on 1 procs for 355 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6644217356 -16.6646989984 -16.6646989984 Force two-norm initial, final = 0.0903746 2.91071e-08 Force max component initial, final = 0.083548 6.77333e-09 Final line search alpha, max atom move = 0.5 3.38667e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56232 | 0.56232 | 0.56232 | 0.0 | 83.36 Neigh | 0.014226 | 0.014226 | 0.014226 | 0.0 | 2.11 Comm | 0.022736 | 0.022736 | 0.022736 | 0.0 | 3.37 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.06 Other | | 0.07475 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63066 ave 63066 max 63066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63066 Ave neighs/atom = 543.672 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 : 922664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922664 -16.660703 -16.660703 35.917015 -14.93142 16.594131 106.08833 -16.660703 0 922700 -16.660851 -16.660851 -12.814489 -13.167761 2.4510337 -27.726739 -16.660851 0 922800 -16.660858 -16.660858 0.21410181 -0.33019111 0.22508676 0.74740977 -16.660858 0 922900 -16.660858 -16.660858 0.21971405 -0.034656996 0.43222399 0.26157515 -16.660858 0 923000 -16.660859 -16.660859 0.041815782 0.16377135 0.046050236 -0.084374241 -16.660859 0 923100 -16.660859 -16.660859 -0.0012211812 -0.0048035476 0.0055132694 -0.0043732655 -16.660859 0 923200 -16.660859 -16.660859 -0.0072917178 -0.0054376586 -0.0093429326 -0.0070945623 -16.660859 0 923259 -16.660859 -16.660859 2.0026388e-05 -0.00039617086 0.00025339296 0.00020285706 -16.660859 0 Loop time of 1.20534 on 1 procs for 595 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 = -16.6607032454 -16.6608585223 -16.6608585223 Force two-norm initial, final = 0.0675422 5.92424e-07 Force max component initial, final = 0.0625539 2.33649e-07 Final line search alpha, max atom move = 1 2.33649e-07 Iterations, force evaluations = 595 1189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0103 | 1.0103 | 1.0103 | 0.0 | 83.82 Neigh | 0.013721 | 0.013721 | 0.013721 | 0.0 | 1.14 Comm | 0.041139 | 0.041139 | 0.041139 | 0.0 | 3.41 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.06 Other | | 0.1393 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923259 -16.658323 -16.658323 21.167517 -11.345936 9.6044327 65.244054 -16.658323 0 923300 -16.658385 -16.658385 -1.292819 -1.7542111 -0.97506629 -1.1491796 -16.658385 0 923400 -16.658387 -16.658387 0.044548673 0.25686267 0.0030081152 -0.12622476 -16.658387 0 923500 -16.658387 -16.658387 0.060683783 0.045824126 0.058904303 0.077322921 -16.658387 0 923600 -16.658387 -16.658387 -0.02762579 -0.022272822 -0.065928872 0.0053243232 -16.658387 0 923695 -16.658387 -16.658387 -0.0024767115 -0.0031436972 -0.0010088682 -0.0032775689 -16.658387 0 Loop time of 0.704955 on 1 procs for 436 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 = -16.6583234091 -16.6583867554 -16.6583867554 Force two-norm initial, final = 0.0418251 2.93631e-06 Force max component initial, final = 0.0384778 1.93294e-06 Final line search alpha, max atom move = 1 1.93294e-06 Iterations, force evaluations = 436 871 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59447 | 0.59447 | 0.59447 | 0.0 | 84.33 Neigh | 0.005929 | 0.005929 | 0.005929 | 0.0 | 0.84 Comm | 0.026377 | 0.026377 | 0.026377 | 0.0 | 3.74 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.06 Other | | 0.07763 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63026 ave 63026 max 63026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63026 Ave neighs/atom = 543.328 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923695 -16.657288 -16.657288 9.2119532 -4.157558 4.1515952 27.641822 -16.657288 0 923700 -16.657296 -16.657296 -11.569909 -12.41163 -7.5394587 -14.758638 -16.657296 0 923800 -16.6573 -16.6573 0.06136823 0.064844941 0.058875235 0.060384516 -16.6573 0 923900 -16.6573 -16.6573 -0.00021828158 -0.00073443112 0.00114932 -0.0010697336 -16.6573 0 924000 -16.6573 -16.6573 -3.3511604e-05 -3.1081725e-05 7.3696231e-06 -7.6822709e-05 -16.6573 0 924100 -16.6573 -16.6573 8.0893587e-07 7.0167051e-07 1.1921514e-06 5.329857e-07 -16.6573 0 924200 -16.6573 -16.6573 1.038297e-08 4.5979547e-08 -2.0508807e-08 5.6781692e-09 -16.6573 0 924254 -16.6573 -16.6573 5.4209819e-10 4.2312449e-10 3.2095465e-10 8.8221545e-10 -16.6573 0 Loop time of 0.926445 on 1 procs for 559 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 = -16.6572876561 -16.657299926 -16.657299926 Force two-norm initial, final = 0.0177502 9.1221e-13 Force max component initial, final = 0.0163038 5.2035e-13 Final line search alpha, max atom move = 1 5.2035e-13 Iterations, force evaluations = 559 1117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78459 | 0.78459 | 0.78459 | 0.0 | 84.69 Neigh | 0.0019391 | 0.0019391 | 0.0019391 | 0.0 | 0.21 Comm | 0.034955 | 0.034955 | 0.034955 | 0.0 | 3.77 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.07 Other | | 0.1042 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 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 : 924254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924254 -16.657587 -16.657587 -3.1612631 0.27063533 -1.3544139 -8.4000106 -16.657587 0 924300 -16.657588 -16.657588 -0.38722945 -0.16517469 -0.60933329 -0.38718036 -16.657588 0 924400 -16.657588 -16.657588 0.00044771224 0.0033450051 0.0065520204 -0.0085538888 -16.657588 0 924447 -16.657588 -16.657588 0.00033477207 0.00055817174 0.0006519852 -0.00020584072 -16.657588 0 Loop time of 0.327504 on 1 procs for 193 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 = -16.6575869268 -16.6575877924 -16.6575877924 Force two-norm initial, final = 0.00524713 5.21955e-07 Force max component initial, final = 0.00495477 3.84569e-07 Final line search alpha, max atom move = 1 3.84569e-07 Iterations, force evaluations = 193 386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27731 | 0.27731 | 0.27731 | 0.0 | 84.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012316 | 0.012316 | 0.012316 | 0.0 | 3.76 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.07 Other | | 0.03758 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 924447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924447 -16.659231 -16.659231 -12.945228 8.1842037 -6.1122707 -40.907616 -16.659231 0 924500 -16.659257 -16.659257 0.75108558 2.5245845 0.53967951 -0.81100726 -16.659257 0 924600 -16.659258 -16.659258 -0.0111097 -0.19029024 -0.054139264 0.21110041 -16.659258 0 924700 -16.659258 -16.659258 0.025996645 -0.056592739 0.14658574 -0.012003061 -16.659258 0 924800 -16.659258 -16.659258 0.00041222984 -0.011357411 0.0052009469 0.0073931537 -16.659258 0 924900 -16.659258 -16.659258 0.00010480428 5.9780285e-05 3.7609119e-05 0.00021702343 -16.659258 0 925000 -16.659258 -16.659258 7.5748194e-08 1.3283445e-07 1.0947665e-07 -1.5066523e-08 -16.659258 0 925004 -16.659258 -16.659258 3.0389337e-08 6.7077356e-09 3.8144243e-09 8.0645852e-08 -16.659258 0 Loop time of 0.913643 on 1 procs for 557 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6592310322 -16.6592579933 -16.6592579933 Force two-norm initial, final = 0.0263998 5.77303e-11 Force max component initial, final = 0.0241291 4.75687e-11 Final line search alpha, max atom move = 1 4.75687e-11 Iterations, force evaluations = 557 1113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76759 | 0.76759 | 0.76759 | 0.0 | 84.01 Neigh | 0.0069103 | 0.0069103 | 0.0069103 | 0.0 | 0.76 Comm | 0.034781 | 0.034781 | 0.034781 | 0.0 | 3.81 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.07 Other | | 0.1036 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925004 -16.66221 -16.66221 -25.929269 11.962373 -11.638522 -78.111657 -16.66221 0 925100 -16.662301 -16.662301 0.80060176 -0.63863367 1.3722537 1.6681852 -16.662301 0 925200 -16.662302 -16.662302 0.12352171 0.070062349 0.14703492 0.15346786 -16.662302 0 925300 -16.662302 -16.662302 -0.00019963868 -0.00044944309 0.00012133196 -0.00027080491 -16.662302 0 925366 -16.662302 -16.662302 -1.1893846e-08 1.256613e-07 -1.2013812e-06 1.0400383e-06 -16.662302 0 Loop time of 0.616005 on 1 procs for 362 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 = -16.6622096994 -16.6623017922 -16.6623017922 Force two-norm initial, final = 0.0497667 1.71318e-08 Force max component initial, final = 0.0460701 3.8756e-09 Final line search alpha, max atom move = 0.5 1.9378e-09 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51217 | 0.51217 | 0.51217 | 0.0 | 83.14 Neigh | 0.009975 | 0.009975 | 0.009975 | 0.0 | 1.62 Comm | 0.023082 | 0.023082 | 0.023082 | 0.0 | 3.75 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.07 Other | | 0.07029 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 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 : 925366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925366 -16.666505 -16.666505 -36.907135 15.567089 -16.288916 -109.99958 -16.666505 0 925400 -16.666685 -16.666685 -1.4136431 -2.6197577 -0.01006169 -1.6111098 -16.666685 0 925500 -16.666694 -16.666694 -0.4394901 -0.91515588 0.38008347 -0.7833979 -16.666694 0 925600 -16.666694 -16.666694 0.020759409 0.0033108312 0.02870616 0.030261235 -16.666694 0 925700 -16.666694 -16.666694 -0.00040504119 -0.00041392831 -0.00040568921 -0.00039550605 -16.666694 0 925728 -16.666694 -16.666694 5.243596e-06 2.4585988e-06 4.471918e-06 8.8002712e-06 -16.666694 0 Loop time of 0.61446 on 1 procs for 362 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 = -16.6665054729 -16.6666936917 -16.6666936917 Force two-norm initial, final = 0.0700393 2.12933e-07 Force max component initial, final = 0.0648679 5.5069e-08 Final line search alpha, max atom move = 0.5 2.75345e-08 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50961 | 0.50961 | 0.50961 | 0.0 | 82.94 Neigh | 0.012425 | 0.012425 | 0.012425 | 0.0 | 2.02 Comm | 0.023554 | 0.023554 | 0.023554 | 0.0 | 3.83 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.06 Other | | 0.0684 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 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 : 925728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925728 -16.672063 -16.672063 -46.90703 20.313923 -21.251613 -139.7834 -16.672063 0 925800 -16.672369 -16.672369 -1.2908079 -1.8741602 -1.054018 -0.94424547 -16.672369 0 925900 -16.672371 -16.672371 0.15310149 0.19343691 0.13055254 0.13531503 -16.672371 0 926000 -16.672371 -16.672371 0.00063578007 5.6333443e-05 -0.0042258116 0.0060768184 -16.672371 0 926100 -16.672371 -16.672371 -1.7832823e-05 -1.8809541e-05 1.0585325e-05 -4.5274254e-05 -16.672371 0 926200 -16.672371 -16.672371 -3.5351931e-07 -3.6112854e-07 -5.5730448e-07 -1.421249e-07 -16.672371 0 926300 -16.672371 -16.672371 -3.9981796e-09 -4.7525079e-09 1.7493149e-09 -8.9913459e-09 -16.672371 0 926400 -16.672371 -16.672371 -5.606632e-10 -6.1959561e-10 7.8309589e-10 -1.8454899e-09 -16.672371 0 926409 -16.672371 -16.672371 2.9217261e-10 1.3149996e-09 -4.4087959e-10 2.3978457e-12 -16.672371 0 Loop time of 1.19 on 1 procs for 681 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6720627335 -16.6723712932 -16.6723712932 Force two-norm initial, final = 0.0890881 9.45355e-13 Force max component initial, final = 0.0824143 7.75056e-13 Final line search alpha, max atom move = 1 7.75056e-13 Iterations, force evaluations = 681 1361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99067 | 0.99067 | 0.99067 | 0.0 | 83.25 Neigh | 0.015216 | 0.015216 | 0.015216 | 0.0 | 1.28 Comm | 0.046242 | 0.046242 | 0.046242 | 0.0 | 3.89 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.06 Other | | 0.1369 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 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 : 926409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926409 -16.678747 -16.678747 -55.512858 24.747256 -26.959136 -164.32669 -16.678747 0 926500 -16.679181 -16.679181 1.2029663 5.8865871 -3.134796 0.85710787 -16.679181 0 926600 -16.679182 -16.679182 0.23964609 0.053404342 0.81053311 -0.14499917 -16.679182 0 926700 -16.679182 -16.679182 0.0076105538 -0.20132487 0.11647998 0.10767655 -16.679182 0 926800 -16.679182 -16.679182 0.00080071611 0.0034343978 0.0024525756 -0.0034848251 -16.679182 0 926900 -16.679182 -16.679182 -0.002120625 -0.00086558451 -0.0016272456 -0.003869045 -16.679182 0 927000 -16.679182 -16.679182 7.0758614e-05 -0.00015147475 8.4761173e-05 0.00027898942 -16.679182 0 927100 -16.679182 -16.679182 -3.7217061e-05 0.00020028435 -0.00011969756 -0.00019223797 -16.679182 0 927113 -16.679182 -16.679182 -7.0307877e-07 -2.8342047e-06 9.3981711e-05 -9.3256742e-05 -16.679182 0 Loop time of 1.25174 on 1 procs for 704 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 = -16.6787471228 -16.6791822407 -16.6791822407 Force two-norm initial, final = 0.105011 7.94208e-08 Force max component initial, final = 0.0968587 5.53806e-08 Final line search alpha, max atom move = 1 5.53806e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0342 | 1.0342 | 1.0342 | 0.0 | 82.62 Neigh | 0.023375 | 0.023375 | 0.023375 | 0.0 | 1.87 Comm | 0.048623 | 0.048623 | 0.048623 | 0.0 | 3.88 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.0013518 | 0.0013518 | 0.0013518 | 0.0 | 0.11 Other | | 0.144 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63026 ave 63026 max 63026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63026 Ave neighs/atom = 543.328 Neighbor list builds = 17 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 927113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927113 -16.686278 -16.686278 -62.54099 27.739702 -31.756051 -183.60662 -16.686278 0 927200 -16.686817 -16.686817 1.7187593 1.9642654 1.5805245 1.611488 -16.686817 0 927300 -16.686819 -16.686819 -0.1251705 -0.58457815 0.63326681 -0.42420015 -16.686819 0 927400 -16.686819 -16.686819 -0.0016253876 -0.0035671982 -0.0008098541 -0.0004991104 -16.686819 0 927500 -16.686819 -16.686819 0.00022384675 -0.00019509458 0.00052447858 0.00034215623 -16.686819 0 927600 -16.686819 -16.686819 0.00011791237 0.00013448029 2.8955939e-05 0.00019030088 -16.686819 0 927700 -16.686819 -16.686819 4.1632102e-05 7.1678328e-05 8.4095552e-05 -3.0877576e-05 -16.686819 0 927800 -16.686819 -16.686819 1.4330573e-05 -1.441306e-06 1.138059e-06 4.3294967e-05 -16.686819 0 927881 -16.686819 -16.686819 -1.7585627e-06 3.5535207e-06 -1.1717987e-06 -7.6574102e-06 -16.686819 0 Loop time of 1.27269 on 1 procs for 768 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 = -16.686278288 -16.6868192539 -16.6868192539 Force two-norm initial, final = 0.11736 8.10043e-09 Force max component initial, final = 0.108189 4.51229e-09 Final line search alpha, max atom move = 1 4.51229e-09 Iterations, force evaluations = 768 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0609 | 1.0609 | 1.0609 | 0.0 | 83.36 Neigh | 0.021304 | 0.021304 | 0.021304 | 0.0 | 1.67 Comm | 0.04766 | 0.04766 | 0.04766 | 0.0 | 3.74 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.07 Other | | 0.1418 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 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 : 927881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927881 -16.694144 -16.694144 -62.36935 31.613164 -35.302193 -183.41902 -16.694144 0 927900 -16.694631 -16.694631 9.63802 14.798537 7.1856435 6.9298796 -16.694631 0 928000 -16.694707 -16.694707 -0.55521574 0.39371352 -1.1196788 -0.93968195 -16.694707 0 928100 -16.694708 -16.694708 0.034297301 0.054842072 0.023784163 0.024265668 -16.694708 0 928200 -16.694708 -16.694708 0.00038533659 0.00061112752 -0.0011473776 0.0016922599 -16.694708 0 928288 -16.694708 -16.694708 -4.6152379e-06 -5.152302e-06 -5.3761723e-06 -3.3172393e-06 -16.694708 0 Loop time of 0.685869 on 1 procs for 407 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 = -16.6941444961 -16.6947076281 -16.6947076281 Force two-norm initial, final = 0.118223 5.18198e-09 Force max component initial, final = 0.108041 3.16596e-09 Final line search alpha, max atom move = 1 3.16596e-09 Iterations, force evaluations = 407 813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56966 | 0.56966 | 0.56966 | 0.0 | 83.06 Neigh | 0.012048 | 0.012048 | 0.012048 | 0.0 | 1.76 Comm | 0.026081 | 0.026081 | 0.026081 | 0.0 | 3.80 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.06 Other | | 0.07754 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928288 -16.701415 -16.701415 -56.412372 33.920699 -37.321942 -165.83587 -16.701415 0 928300 -16.701797 -16.701797 -13.461103 20.2141 -34.526949 -26.07046 -16.701797 0 928400 -16.701885 -16.701885 0.12304032 -0.83270154 -0.05104739 1.2528699 -16.701885 0 928500 -16.701886 -16.701886 0.018916636 0.20810085 0.13761829 -0.28896923 -16.701886 0 928600 -16.701886 -16.701886 -0.099604694 -0.27087025 -0.027861987 -8.1849292e-05 -16.701886 0 928700 -16.701886 -16.701886 0.0017432072 0.00036210014 0.00272824 0.0021392814 -16.701886 0 928800 -16.701886 -16.701886 9.5922874e-05 0.00010609291 0.00036125673 -0.00017958101 -16.701886 0 928900 -16.701886 -16.701886 4.21943e-06 7.4258893e-06 3.634633e-06 1.5977677e-06 -16.701886 0 928941 -16.701886 -16.701886 -1.5693543e-07 -2.2001624e-07 -9.0597152e-08 -1.601929e-07 -16.701886 0 Loop time of 1.08182 on 1 procs for 653 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 = -16.7014150943 -16.7018857111 -16.7018857111 Force two-norm initial, final = 0.108118 2.47243e-10 Force max component initial, final = 0.0976505 1.29492e-10 Final line search alpha, max atom move = 1 1.29492e-10 Iterations, force evaluations = 653 1305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90467 | 0.90467 | 0.90467 | 0.0 | 83.62 Neigh | 0.013413 | 0.013413 | 0.013413 | 0.0 | 1.24 Comm | 0.040739 | 0.040739 | 0.040739 | 0.0 | 3.77 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.07 Other | | 0.1221 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928941 -16.706778 -16.706778 -40.749831 34.446639 -36.69281 -120.00332 -16.706778 0 929000 -16.707013 -16.707013 -1.4944846 2.7936136 -0.530945 -6.7461226 -16.707013 0 929100 -16.707022 -16.707022 -0.21984532 -1.3353818 0.67454699 0.001298824 -16.707022 0 929200 -16.707023 -16.707023 -0.080764292 -0.084844809 -0.42271642 0.26526836 -16.707023 0 929300 -16.707023 -16.707023 -0.38011 -0.33141876 -0.43799403 -0.37091722 -16.707023 0 929400 -16.707023 -16.707023 0.05408242 0.06886161 -0.016900063 0.11028571 -16.707023 0 929500 -16.707023 -16.707023 -0.0057619459 -0.0077791143 -0.00064564821 -0.0088610752 -16.707023 0 929600 -16.707023 -16.707023 0.00013956195 0.00014244335 4.9349636e-05 0.00022689287 -16.707023 0 929647 -16.707023 -16.707023 -5.3098421e-08 -2.4821681e-07 -1.3525321e-06 1.4414537e-06 -16.707023 0 Loop time of 1.17628 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 = -16.7067782057 -16.7070226701 -16.7070226701 Force two-norm initial, final = 0.0809081 2.41061e-08 Force max component initial, final = 0.070641 4.64908e-09 Final line search alpha, max atom move = 0.5 2.32454e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98387 | 0.98387 | 0.98387 | 0.0 | 83.64 Neigh | 0.011222 | 0.011222 | 0.011222 | 0.0 | 0.95 Comm | 0.044676 | 0.044676 | 0.044676 | 0.0 | 3.80 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.02 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.07 Other | | 0.1355 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929647 -16.708653 -16.708653 -12.982317 33.878516 -31.838933 -40.986535 -16.708653 0 929700 -16.708682 -16.708682 0.19611468 2.8148802 0.51544762 -2.7419838 -16.708682 0 929800 -16.708683 -16.708683 0.18361304 0.045759813 0.32213991 0.18293938 -16.708683 0 929900 -16.708683 -16.708683 -0.096299909 -0.33430193 0.11803545 -0.072633248 -16.708683 0 930000 -16.708683 -16.708683 0.0046649371 -0.027241034 -0.10198601 0.14322186 -16.708683 0 930100 -16.708683 -16.708683 0.0037748344 0.0047904672 0.0092785858 -0.0027445498 -16.708683 0 930200 -16.708683 -16.708683 -0.0035656171 -0.0033274622 -0.004297492 -0.0030718971 -16.708683 0 930217 -16.708683 -16.708683 -0.0080408464 -0.005974491 -0.0081194542 -0.010028594 -16.708683 0 Loop time of 0.980103 on 1 procs for 570 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 = -16.7086526344 -16.70868277 -16.70868277 Force two-norm initial, final = 0.0375631 8.68345e-06 Force max component initial, final = 0.0241221 5.90236e-06 Final line search alpha, max atom move = 1 5.90236e-06 Iterations, force evaluations = 570 1139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82214 | 0.82214 | 0.82214 | 0.0 | 83.88 Neigh | 0.0025539 | 0.0025539 | 0.0025539 | 0.0 | 0.26 Comm | 0.037622 | 0.037622 | 0.037622 | 0.0 | 3.84 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.07 Other | | 0.117 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930217 -16.705937 -16.705937 23.643723 30.321918 -23.880605 64.489857 -16.705937 0 930300 -16.706001 -16.706001 -0.17761645 1.5478331 -1.5423534 -0.53832906 -16.706001 0 930400 -16.706001 -16.706001 0.0039132472 0.051652231 -0.11030464 0.070392156 -16.706001 0 930500 -16.706001 -16.706001 -0.045620981 -0.027515246 -0.051323595 -0.058024101 -16.706001 0 930600 -16.706001 -16.706001 -0.00013869222 -0.0032045288 -0.0026233874 0.0054118396 -16.706001 0 930627 -16.706001 -16.706001 -1.4240901e-05 0.00018280369 -0.00012792631 -9.7600081e-05 -16.706001 0 Loop time of 0.678641 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 = linesearch alpha is zero Energy initial, next-to-last, final = -16.7059367087 -16.7060010941 -16.7060010941 Force two-norm initial, final = 0.0463799 7.51944e-07 Force max component initial, final = 0.0379523 1.46602e-07 Final line search alpha, max atom move = 0.5 7.33009e-08 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56926 | 0.56926 | 0.56926 | 0.0 | 83.88 Neigh | 0.0044129 | 0.0044129 | 0.0044129 | 0.0 | 0.65 Comm | 0.026312 | 0.026312 | 0.026312 | 0.0 | 3.88 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.07 Other | | 0.07811 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 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 : 930627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930627 -16.698798 -16.698798 59.995947 21.556124 -13.653876 172.08559 -16.698798 0 930700 -16.699227 -16.699227 -1.77297 0.80550603 -1.2445059 -4.87991 -16.699227 0 930800 -16.699232 -16.699232 1.1314437 0.5484035 1.1905451 1.6553825 -16.699232 0 930900 -16.699233 -16.699233 -0.081517936 0.18456631 -0.38778001 -0.041340105 -16.699233 0 931000 -16.699233 -16.699233 -0.057062113 -0.057761851 -0.10921791 -0.0042065798 -16.699233 0 931100 -16.699233 -16.699233 -0.0014079422 -0.00047444706 -0.0020166719 -0.0017327076 -16.699233 0 931200 -16.699233 -16.699233 -2.6605828e-06 -3.2881962e-06 -3.8016026e-06 -8.9194946e-07 -16.699233 0 931300 -16.699233 -16.699233 4.0800955e-09 -4.468149e-08 1.6418351e-08 4.0503426e-08 -16.699233 0 931400 -16.699233 -16.699233 5.0856496e-10 1.124851e-09 -7.6699688e-11 4.7754358e-10 -16.699233 0 931432 -16.699233 -16.699233 -6.609968e-10 4.0957594e-10 6.4245637e-10 -3.0350227e-09 -16.699233 0 Loop time of 1.29751 on 1 procs for 805 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6987984344 -16.6992330341 -16.6992330341 Force two-norm initial, final = 0.109049 1.96797e-12 Force max component initial, final = 0.101283 1.78618e-12 Final line search alpha, max atom move = 1 1.78618e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.087 | 1.087 | 1.087 | 0.0 | 83.77 Neigh | 0.011049 | 0.011049 | 0.011049 | 0.0 | 0.85 Comm | 0.050581 | 0.050581 | 0.050581 | 0.0 | 3.90 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.00095558 | 0.00095558 | 0.00095558 | 0.0 | 0.07 Other | | 0.1478 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 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 : 931432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931432 -16.688674 -16.688674 88.938024 12.049369 -2.7878388 257.55254 -16.688674 0 931500 -16.689589 -16.689589 3.1502887 1.7236806 3.2115917 4.5155936 -16.689589 0 931600 -16.689599 -16.689599 0.49544462 1.7775029 -0.32496543 0.033796411 -16.689599 0 931700 -16.6896 -16.6896 0.42047721 0.58393738 0.37869393 0.29880032 -16.6896 0 931800 -16.6896 -16.6896 0.19312064 0.31945204 0.2622312 -0.0023213339 -16.6896 0 931900 -16.6896 -16.6896 0.00019494626 0.0008002319 -0.00097413383 0.00075874071 -16.6896 0 932000 -16.6896 -16.6896 0.00028046591 -0.00047192999 0.00062916776 0.00068415996 -16.6896 0 932100 -16.6896 -16.6896 2.260116e-06 6.5811038e-06 2.0473038e-06 -1.8480596e-06 -16.6896 0 932138 -16.6896 -16.6896 -8.2843372e-09 1.4374167e-07 -5.7931463e-08 -1.1066322e-07 -16.6896 0 Loop time of 1.17555 on 1 procs for 706 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 = -16.6886736254 -16.6896003947 -16.6896003947 Force two-norm initial, final = 0.161695 6.76901e-10 Force max component initial, final = 0.151628 1.8561e-10 Final line search alpha, max atom move = 0.5 9.28052e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97204 | 0.97204 | 0.97204 | 0.0 | 82.69 Neigh | 0.022847 | 0.022847 | 0.022847 | 0.0 | 1.94 Comm | 0.045585 | 0.045585 | 0.045585 | 0.0 | 3.88 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.02 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.07 Other | | 0.1341 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63090 ave 63090 max 63090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63090 Ave neighs/atom = 543.879 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932138 -16.677376 -16.677376 102.33717 -1.1966805 3.9503752 304.25781 -16.677376 0 932200 -16.678605 -16.678605 -4.508007 -21.255979 8.7314065 -0.99944852 -16.678605 0 932300 -16.678619 -16.678619 -1.0309375 -0.52472193 -2.0765884 -0.49150218 -16.678619 0 932400 -16.67862 -16.67862 -0.55889718 -0.37016044 -0.91581986 -0.39071124 -16.67862 0 932500 -16.67862 -16.67862 -0.18062009 -0.10329105 -0.26064664 -0.17792257 -16.67862 0 932600 -16.67862 -16.67862 -0.0047738096 -0.0030473199 -0.0060956153 -0.0051784935 -16.67862 0 932700 -16.67862 -16.67862 -3.5841611e-06 -7.531394e-06 -4.4973293e-06 1.2762399e-06 -16.67862 0 932796 -16.67862 -16.67862 2.6699176e-10 2.9086104e-11 7.3221549e-10 3.967368e-11 -16.67862 0 Loop time of 1.08735 on 1 procs for 658 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 = -16.6773757321 -16.6786200348 -16.6786200348 Force two-norm initial, final = 0.190722 1.5775e-12 Force max component initial, final = 0.179199 4.31441e-13 Final line search alpha, max atom move = 0.5 2.15721e-13 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90092 | 0.90092 | 0.90092 | 0.0 | 82.86 Neigh | 0.021563 | 0.021563 | 0.021563 | 0.0 | 1.98 Comm | 0.042288 | 0.042288 | 0.042288 | 0.0 | 3.89 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.07 Other | | 0.1217 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 Neighbor list builds = 19 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932796 -16.666201 -16.666201 106.24697 -7.7151207 7.8463924 318.60963 -16.666201 0 932800 -16.666815 -16.666815 -330.11474 -455.74033 -472.32404 -62.279858 -16.666815 0 932900 -16.66752 -16.66752 -1.4401757 -1.1041693 -2.3968032 -0.81955469 -16.66752 0 933000 -16.667521 -16.667521 -0.44173846 -0.93702242 0.28118353 -0.66937649 -16.667521 0 933100 -16.667521 -16.667521 -0.061853973 -0.25960326 0.0031774507 0.070863889 -16.667521 0 933200 -16.667521 -16.667521 0.00089372416 0.12203056 -0.074631108 -0.044718276 -16.667521 0 933300 -16.667521 -16.667521 -0.018929204 0.0063503352 -0.060284949 -0.0028529977 -16.667521 0 933400 -16.667521 -16.667521 0.016367111 0.0043816883 0.0059450883 0.038774557 -16.667521 0 933500 -16.667521 -16.667521 0.0055868176 0.041782432 -0.0079861882 -0.017035791 -16.667521 0 933600 -16.667521 -16.667521 0.00095794409 -0.00058122501 0.0016433697 0.0018116876 -16.667521 0 933700 -16.667521 -16.667521 -5.3231285e-05 -8.1162112e-05 -9.592088e-06 -6.8939655e-05 -16.667521 0 933800 -16.667521 -16.667521 2.3169815e-07 1.7937127e-07 3.1293737e-07 2.0278583e-07 -16.667521 0 933825 -16.667521 -16.667521 4.4131328e-09 5.0708217e-09 3.6432923e-09 4.5252844e-09 -16.667521 0 Loop time of 1.6801 on 1 procs for 1029 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 = -16.6662005162 -16.6675210175 -16.6675210175 Force two-norm initial, final = 0.1995 6.47154e-12 Force max component initial, final = 0.187743 2.98991e-12 Final line search alpha, max atom move = 1 2.98991e-12 Iterations, force evaluations = 1029 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3976 | 1.3976 | 1.3976 | 0.0 | 83.19 Neigh | 0.025034 | 0.025034 | 0.025034 | 0.0 | 1.49 Comm | 0.063966 | 0.063966 | 0.063966 | 0.0 | 3.81 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.02 Modify | 0.0011277 | 0.0011277 | 0.0011277 | 0.0 | 0.07 Other | | 0.1921 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 Neighbor list builds = 21 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 : 933825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933825 -16.655872 -16.655872 100.80399 -13.564498 9.3988598 306.57761 -16.655872 0 933900 -16.657069 -16.657069 1.81937 2.0819921 -1.0791751 4.4552929 -16.657069 0 934000 -16.657077 -16.657077 -0.071179039 0.078069759 -0.0068697434 -0.28473713 -16.657077 0 934100 -16.657077 -16.657077 -0.029277967 -0.086725205 -0.073649355 0.072540657 -16.657077 0 934200 -16.657077 -16.657077 -0.0024073595 0.0058564032 0.0032715614 -0.016350043 -16.657077 0 934300 -16.657077 -16.657077 0.010872779 0.0045039354 0.0042966115 0.02381779 -16.657077 0 934400 -16.657077 -16.657077 -0.00087070711 -0.0011317878 -0.0013235765 -0.00015675708 -16.657077 0 934500 -16.657077 -16.657077 0.00034969823 0.0011968712 0.0012064784 -0.0013542549 -16.657077 0 934600 -16.657077 -16.657077 1.7767736e-05 2.1692644e-05 2.0145559e-05 1.1465006e-05 -16.657077 0 934700 -16.657077 -16.657077 1.5729175e-07 1.7437489e-07 3.4049821e-07 -4.299785e-08 -16.657077 0 934800 -16.657077 -16.657077 1.9858908e-08 -4.6389232e-08 7.7170932e-08 2.8795023e-08 -16.657077 0 Loop time of 1.63693 on 1 procs for 975 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 = -16.6558720046 -16.6570774688 -16.6570774688 Force two-norm initial, final = 0.191897 5.89957e-11 Force max component initial, final = 0.180746 4.55173e-11 Final line search alpha, max atom move = 1 4.55173e-11 Iterations, force evaluations = 975 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3733 | 1.3733 | 1.3733 | 0.0 | 83.89 Neigh | 0.015354 | 0.015354 | 0.015354 | 0.0 | 0.94 Comm | 0.061925 | 0.061925 | 0.061925 | 0.0 | 3.78 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.02 Modify | 0.0010726 | 0.0010726 | 0.0010726 | 0.0 | 0.07 Other | | 0.185 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 13 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 : 934800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934800 -16.660772 -16.660772 -32.437669 -6.93718 8.9843106 -99.360138 -16.660772 0 934900 -16.660922 -16.660922 1.0690003 2.3398042 -2.1861123 3.0533089 -16.660922 0 935000 -16.660923 -16.660923 0.0093490789 0.33406568 0.2998613 -0.60587974 -16.660923 0 935100 -16.660923 -16.660923 -0.020925779 0.027903247 -0.041247066 -0.049433518 -16.660923 0 935200 -16.660923 -16.660923 -4.2144078e-05 -6.1943914e-05 -0.00054948467 0.00048499635 -16.660923 0 935300 -16.660923 -16.660923 -6.2838199e-06 -5.1446157e-07 -2.2235715e-05 3.8987169e-06 -16.660923 0 935400 -16.660923 -16.660923 -3.5590266e-09 -7.6696818e-08 4.4083604e-08 2.1936134e-08 -16.660923 0 935401 -16.660923 -16.660923 5.659482e-08 5.6937041e-08 8.3083154e-08 2.9764266e-08 -16.660923 0 Loop time of 0.985789 on 1 procs for 601 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 = -16.6607723192 -16.6609230536 -16.6609230536 Force two-norm initial, final = 0.0624169 6.21908e-11 Force max component initial, final = 0.0586086 4.89971e-11 Final line search alpha, max atom move = 1 4.89971e-11 Iterations, force evaluations = 601 1201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82684 | 0.82684 | 0.82684 | 0.0 | 83.88 Neigh | 0.010622 | 0.010622 | 0.010622 | 0.0 | 1.08 Comm | 0.037407 | 0.037407 | 0.037407 | 0.0 | 3.79 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.07 Other | | 0.11 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62986 ave 62986 max 62986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62986 Ave neighs/atom = 542.983 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 : 935401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935401 -16.650648 -16.650648 90.280962 -18.144516 11.588419 277.39898 -16.650648 0 935500 -16.651622 -16.651622 -0.51451865 -2.2200892 1.2565272 -0.57999396 -16.651622 0 935600 -16.651624 -16.651624 -0.82545499 -1.538635 -0.030157502 -0.90757249 -16.651624 0 935700 -16.651624 -16.651624 -0.20669268 -0.035071485 -0.1898531 -0.39515346 -16.651624 0 935800 -16.651624 -16.651624 -0.0017488575 -0.001772633 -0.0044702949 0.00099635548 -16.651624 0 935866 -16.651624 -16.651624 2.8373609e-06 1.2533344e-06 3.7023928e-06 3.5563554e-06 -16.651624 0 Loop time of 0.761209 on 1 procs for 465 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6506482729 -16.6516242411 -16.6516242411 Force two-norm initial, final = 0.173592 2.03134e-08 Force max component initial, final = 0.163596 4.28127e-09 Final line search alpha, max atom move = 0.5 2.14063e-09 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62898 | 0.62898 | 0.62898 | 0.0 | 82.63 Neigh | 0.020153 | 0.020153 | 0.020153 | 0.0 | 2.65 Comm | 0.028707 | 0.028707 | 0.028707 | 0.0 | 3.77 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.07 Other | | 0.08274 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 Neighbor list builds = 17 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935866 -16.642804 -16.642804 79.29766 -17.697604 11.501529 244.08905 -16.642804 0 935900 -16.643522 -16.643522 1.6676572 -11.791259 -8.6842918 25.478523 -16.643522 0 936000 -16.643561 -16.643561 -0.38056581 0.10790393 -0.54114379 -0.70845756 -16.643561 0 936100 -16.643561 -16.643561 0.11380093 0.12838416 0.073945147 0.13907349 -16.643561 0 936200 -16.643561 -16.643561 -2.1362845e-05 -0.0019718966 0.00051918587 0.0013886222 -16.643561 0 936300 -16.643561 -16.643561 0.00011150816 0.000312549 0.00016836462 -0.00014638916 -16.643561 0 936400 -16.643561 -16.643561 2.077258e-06 -1.8348081e-07 4.4327075e-06 1.9825472e-06 -16.643561 0 936421 -16.643561 -16.643561 -2.2512427e-06 -2.8011044e-06 -4.4376268e-06 4.8500314e-07 -16.643561 0 Loop time of 0.924049 on 1 procs for 555 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 = -16.6428044577 -16.6435613204 -16.6435613204 Force two-norm initial, final = 0.152716 3.11514e-09 Force max component initial, final = 0.144018 2.6193e-09 Final line search alpha, max atom move = 1 2.6193e-09 Iterations, force evaluations = 555 1109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76358 | 0.76358 | 0.76358 | 0.0 | 82.63 Neigh | 0.020385 | 0.020385 | 0.020385 | 0.0 | 2.21 Comm | 0.035177 | 0.035177 | 0.035177 | 0.0 | 3.81 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.07 Other | | 0.1041 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936421 -16.636281 -16.636281 64.642639 -18.37504 9.7553881 202.54757 -16.636281 0 936500 -16.636814 -16.636814 2.3066752 -0.67273919 3.5297106 4.063054 -16.636814 0 936600 -16.636817 -16.636817 0.84256094 1.3019629 -0.13106557 1.3567855 -16.636817 0 936700 -16.636818 -16.636818 -0.061911434 0.0086665322 -0.0080486076 -0.18635223 -16.636818 0 936800 -16.636818 -16.636818 -0.0010718806 -0.071785211 0.034650015 0.033919554 -16.636818 0 936900 -16.636818 -16.636818 -0.0020765638 -0.0001794335 -0.0049797107 -0.0010705471 -16.636818 0 937000 -16.636818 -16.636818 7.5601185e-05 -0.00016535786 0.00049939374 -0.00010723232 -16.636818 0 937100 -16.636818 -16.636818 1.6380853e-05 6.7343739e-05 -0.00010331884 8.5117665e-05 -16.636818 0 937128 -16.636818 -16.636818 -2.986455e-09 1.413054e-08 1.9811606e-08 -4.2901511e-08 -16.636818 0 Loop time of 1.18677 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 = -16.6362814976 -16.6368176061 -16.6368176061 Force two-norm initial, final = 0.126998 3.048e-09 Force max component initial, final = 0.119559 7.32019e-10 Final line search alpha, max atom move = 0.5 3.6601e-10 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99204 | 0.99204 | 0.99204 | 0.0 | 83.59 Neigh | 0.013803 | 0.013803 | 0.013803 | 0.0 | 1.16 Comm | 0.045658 | 0.045658 | 0.045658 | 0.0 | 3.85 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.07 Other | | 0.1343 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 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 : 937128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937128 -16.631049 -16.631049 52.578611 -15.201694 8.5800133 164.35751 -16.631049 0 937200 -16.6314 -16.6314 0.80156242 0.90238623 2.2158987 -0.71359765 -16.6314 0 937300 -16.631403 -16.631403 0.0029317003 -0.010158169 0.038303938 -0.019350668 -16.631403 0 937400 -16.631403 -16.631403 -0.0067275624 0.0075710405 -0.025982543 -0.0017711847 -16.631403 0 937483 -16.631403 -16.631403 7.9748798e-07 8.6933964e-06 -3.8863396e-05 3.2562463e-05 -16.631403 0 Loop time of 0.600694 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6310489206 -16.6314026314 -16.6314026314 Force two-norm initial, final = 0.102966 4.4044e-07 Force max component initial, final = 0.0970509 1.15873e-07 Final line search alpha, max atom move = 0.5 5.79363e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4945 | 0.4945 | 0.4945 | 0.0 | 82.32 Neigh | 0.014765 | 0.014765 | 0.014765 | 0.0 | 2.46 Comm | 0.023247 | 0.023247 | 0.023247 | 0.0 | 3.87 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.07 Other | | 0.06766 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937483 -16.627087 -16.627087 39.100936 -12.494142 5.6353295 124.16162 -16.627087 0 937500 -16.627262 -16.627262 -3.5398332 -5.7693568 3.3695071 -8.21965 -16.627262 0 937600 -16.627293 -16.627293 -1.0237589 -0.69155418 -2.0198526 -0.35987 -16.627293 0 937700 -16.627293 -16.627293 0.00085720703 0.0017035304 -0.0052198191 0.0060879098 -16.627293 0 937759 -16.627293 -16.627293 0.00063289133 0.00059108805 0.00070653385 0.0006010521 -16.627293 0 Loop time of 0.465586 on 1 procs for 276 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6270873979 -16.6272926497 -16.6272926497 Force two-norm initial, final = 0.0778059 6.74029e-07 Force max component initial, final = 0.0733377 4.1741e-07 Final line search alpha, max atom move = 1 4.1741e-07 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38402 | 0.38402 | 0.38402 | 0.0 | 82.48 Neigh | 0.011229 | 0.011229 | 0.011229 | 0.0 | 2.41 Comm | 0.017843 | 0.017843 | 0.017843 | 0.0 | 3.83 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.07 Other | | 0.05209 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 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 : 937759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937759 -16.624362 -16.624362 26.466923 -9.662888 3.6341757 85.429481 -16.624362 0 937800 -16.624453 -16.624453 1.5074415 -3.5986022 4.5803576 3.5405693 -16.624453 0 937900 -16.62446 -16.62446 -0.25726964 -0.32089359 -0.36594892 -0.084966404 -16.62446 0 938000 -16.62446 -16.62446 -0.27101369 -0.14822822 -0.32764608 -0.33716676 -16.62446 0 938100 -16.62446 -16.62446 -0.067832715 -0.11712327 -0.014778255 -0.071596618 -16.62446 0 938200 -16.62446 -16.62446 0.0051085686 -0.0053408428 0.013911169 0.0067553792 -16.62446 0 938300 -16.62446 -16.62446 9.7507398e-06 7.293863e-06 2.5475031e-05 -3.5166746e-06 -16.62446 0 938400 -16.62446 -16.62446 2.7421348e-08 2.6822729e-08 -2.0692736e-08 7.613405e-08 -16.62446 0 938500 -16.62446 -16.62446 1.2813637e-09 1.6231099e-10 -2.7931809e-10 3.9610981e-09 -16.62446 0 938600 -16.62446 -16.62446 7.7091122e-09 5.3928038e-09 6.9496534e-09 1.0784879e-08 -16.62446 0 938700 -16.62446 -16.62446 1.3113446e-10 2.7594435e-10 8.2475434e-13 1.1663427e-10 -16.62446 0 938711 -16.62446 -16.62446 -1.1515373e-10 -4.7772853e-10 8.5095476e-11 4.7171862e-11 -16.62446 0 Loop time of 1.58229 on 1 procs for 952 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 = -16.6243615537 -16.6244599151 -16.6244599151 Force two-norm initial, final = 0.0535641 3.74603e-13 Force max component initial, final = 0.0504717 2.82291e-13 Final line search alpha, max atom move = 1 2.82291e-13 Iterations, force evaluations = 952 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3342 | 1.3342 | 1.3342 | 0.0 | 84.32 Neigh | 0.0071244 | 0.0071244 | 0.0071244 | 0.0 | 0.45 Comm | 0.059305 | 0.059305 | 0.059305 | 0.0 | 3.75 Output | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.02 Modify | 0.0010803 | 0.0010803 | 0.0010803 | 0.0 | 0.07 Other | | 0.1803 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 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 : 938711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938711 -16.622841 -16.622841 16.099342 -3.3002321 2.6643427 48.933916 -16.622841 0 938800 -16.622873 -16.622873 -0.072168892 -0.3449642 -0.083540658 0.21199818 -16.622873 0 938900 -16.622873 -16.622873 -0.12449087 -0.10601577 -0.10925379 -0.15820304 -16.622873 0 939000 -16.622873 -16.622873 -0.016054644 0.080241419 -0.014648315 -0.11375704 -16.622873 0 939099 -16.622873 -16.622873 7.3097196e-05 0.00022949628 -0.00011742326 0.00010721857 -16.622873 0 Loop time of 0.644103 on 1 procs for 388 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 = -16.6228410997 -16.6228728549 -16.6228728549 Force two-norm initial, final = 0.0305091 5.29757e-07 Force max component initial, final = 0.0289147 1.35622e-07 Final line search alpha, max atom move = 0.5 6.78108e-08 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54053 | 0.54053 | 0.54053 | 0.0 | 83.92 Neigh | 0.0058479 | 0.0058479 | 0.0058479 | 0.0 | 0.91 Comm | 0.024534 | 0.024534 | 0.024534 | 0.0 | 3.81 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.07 Other | | 0.07264 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 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 : 939099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939099 -16.622515 -16.622515 2.8957195 -1.3406876 0.3100642 9.717782 -16.622515 0 939100 -16.622515 -16.622515 -2.1698903 -2.4737452 -2.0881102 -1.9478154 -16.622515 0 939200 -16.622517 -16.622517 -0.015173491 -0.016770624 -0.025721873 -0.0030279755 -16.622517 0 939223 -16.622517 -16.622517 0.0027665313 0.014270922 -0.010358423 0.0043870951 -16.622517 0 Loop time of 0.209883 on 1 procs for 124 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 = -16.6225150785 -16.6225165838 -16.6225165838 Force two-norm initial, final = 0.00616584 1.15351e-05 Force max component initial, final = 0.00574273 8.43359e-06 Final line search alpha, max atom move = 1 8.43359e-06 Iterations, force evaluations = 124 248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17736 | 0.17736 | 0.17736 | 0.0 | 84.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078583 | 0.0078583 | 0.0078583 | 0.0 | 3.74 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.08 Other | | 0.02445 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939223 -16.623378 -16.623378 -7.2346082 3.5573311 -0.66883606 -24.59232 -16.623378 0 939300 -16.623387 -16.623387 0.49245785 0.28280083 0.51971146 0.67486125 -16.623387 0 939400 -16.623387 -16.623387 -0.17224114 -0.19171806 -0.090364068 -0.2346413 -16.623387 0 939500 -16.623387 -16.623387 0.041777675 0.06622612 -0.010665371 0.069772275 -16.623387 0 939600 -16.623387 -16.623387 0.00058676757 0.00018257912 0.00047500187 0.0011027217 -16.623387 0 939700 -16.623387 -16.623387 3.0432835e-06 -0.00025077309 -0.00027485919 0.00053476214 -16.623387 0 939795 -16.623387 -16.623387 -3.3067818e-07 -3.2122668e-07 -1.8614359e-07 -4.8466428e-07 -16.623387 0 Loop time of 0.925727 on 1 procs for 572 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 = -16.6233784933 -16.6233872348 -16.6233872348 Force two-norm initial, final = 0.0154862 7.1412e-10 Force max component initial, final = 0.0145331 2.86419e-10 Final line search alpha, max atom move = 1 2.86419e-10 Iterations, force evaluations = 572 1143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78185 | 0.78185 | 0.78185 | 0.0 | 84.46 Neigh | 0.0047543 | 0.0047543 | 0.0047543 | 0.0 | 0.51 Comm | 0.034738 | 0.034738 | 0.034738 | 0.0 | 3.75 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.07 Other | | 0.1036 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939795 -16.625438 -16.625438 -18.706752 6.6613312 -2.7140191 -60.067568 -16.625438 0 939800 -16.625472 -16.625472 -12.73096 -7.5047612 -4.3144021 -26.373717 -16.625472 0 939900 -16.625489 -16.625489 -0.67829922 0.9588245 -3.5835154 0.58979328 -16.625489 0 940000 -16.62549 -16.62549 0.41952704 0.72690865 0.076631134 0.45504135 -16.62549 0 940100 -16.62549 -16.62549 0.0087521029 0.29446822 -0.15448113 -0.11373077 -16.62549 0 940200 -16.62549 -16.62549 0.035346521 -0.0098595414 0.036882969 0.079016137 -16.62549 0 940300 -16.62549 -16.62549 0.00073487053 0.000802614 0.00087111671 0.0005308809 -16.62549 0 940400 -16.62549 -16.62549 -3.142239e-05 -1.011558e-05 -1.1210343e-05 -7.2941247e-05 -16.62549 0 940500 -16.62549 -16.62549 9.2104474e-06 9.5911417e-06 8.9386147e-06 9.1015857e-06 -16.62549 0 940507 -16.62549 -16.62549 -1.5577031e-07 8.7102495e-07 -1.1077596e-06 -2.3057622e-07 -16.62549 0 Loop time of 1.20345 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 = -16.625438067 -16.6254901662 -16.6254901662 Force two-norm initial, final = 0.0376419 5.8099e-09 Force max component initial, final = 0.035496 1.03978e-09 Final line search alpha, max atom move = 0.5 5.19889e-10 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0099 | 1.0099 | 1.0099 | 0.0 | 83.91 Neigh | 0.010024 | 0.010024 | 0.010024 | 0.0 | 0.83 Comm | 0.04546 | 0.04546 | 0.04546 | 0.0 | 3.78 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.02 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.07 Other | | 0.1371 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 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 : 940507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940507 -16.628715 -16.628715 -29.518704 9.5327968 -3.9844482 -94.104461 -16.628715 0 940600 -16.628845 -16.628845 0.48339527 0.83963064 0.46736494 0.14319022 -16.628845 0 940700 -16.628845 -16.628845 -0.30070088 -0.31488459 -0.25384901 -0.33336905 -16.628845 0 940800 -16.628845 -16.628845 0.013257366 0.037873181 0.029218483 -0.027319567 -16.628845 0 940900 -16.628845 -16.628845 -0.00011013305 0.0032097228 -0.003445382 -9.4740014e-05 -16.628845 0 940923 -16.628845 -16.628845 0.00029842022 0.00032754198 0.00016238006 0.00040533862 -16.628845 0 Loop time of 0.706431 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 = -16.628714923 -16.6288454514 -16.6288454514 Force two-norm initial, final = 0.058925 4.06442e-07 Force max component initial, final = 0.0556029 2.395e-07 Final line search alpha, max atom move = 1 2.395e-07 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5847 | 0.5847 | 0.5847 | 0.0 | 82.77 Neigh | 0.014791 | 0.014791 | 0.014791 | 0.0 | 2.09 Comm | 0.026802 | 0.026802 | 0.026802 | 0.0 | 3.79 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.07 Other | | 0.07954 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 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 : 940923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940923 -16.633241 -16.633241 -40.613268 11.267436 -5.8272258 -127.28002 -16.633241 0 941000 -16.633484 -16.633484 -2.7790873 -2.8131008 3.5036232 -9.0277842 -16.633484 0 941100 -16.633484 -16.633484 -0.016539808 0.014939769 -0.0070829921 -0.057476199 -16.633484 0 941200 -16.633484 -16.633484 -0.00046244309 0.00059081368 -0.00015754231 -0.0018206006 -16.633484 0 941292 -16.633484 -16.633484 8.2598445e-09 3.5390534e-07 -2.0977528e-07 -1.1935053e-07 -16.633484 0 Loop time of 0.622873 on 1 procs for 369 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 = -16.6332405065 -16.633484362 -16.633484362 Force two-norm initial, final = 0.0796472 7.60703e-09 Force max component initial, final = 0.0751909 1.55131e-09 Final line search alpha, max atom move = 0.5 7.75653e-10 Iterations, force evaluations = 369 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5183 | 0.5183 | 0.5183 | 0.0 | 83.21 Neigh | 0.010105 | 0.010105 | 0.010105 | 0.0 | 1.62 Comm | 0.023652 | 0.023652 | 0.023652 | 0.0 | 3.80 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.07 Other | | 0.07031 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 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 : 941292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941292 -16.639047 -16.639047 -50.795209 13.875986 -7.1773445 -159.08427 -16.639047 0 941300 -16.639312 -16.639312 -1.9489109 -3.5770308 9.1604679 -11.43017 -16.639312 0 941400 -16.639436 -16.639436 -1.3147224 -1.0239393 -2.039535 -0.88069284 -16.639436 0 941500 -16.639436 -16.639436 -0.33898414 -0.66800633 -0.5299256 0.18097951 -16.639436 0 941600 -16.639437 -16.639437 -0.13682707 -0.05988585 -0.10649471 -0.24410064 -16.639437 0 941700 -16.639437 -16.639437 -0.026797384 -0.074372513 -0.016838407 0.010818769 -16.639437 0 941782 -16.639437 -16.639437 0.00012830528 -0.0012361334 0.00064457693 0.00097647228 -16.639437 0 Loop time of 0.845887 on 1 procs for 490 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6390472728 -16.6394365716 -16.6394365716 Force two-norm initial, final = 0.0995764 1.12249e-06 Force max component initial, final = 0.093955 7.29795e-07 Final line search alpha, max atom move = 1 7.29795e-07 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70199 | 0.70199 | 0.70199 | 0.0 | 82.99 Neigh | 0.014825 | 0.014825 | 0.014825 | 0.0 | 1.75 Comm | 0.032241 | 0.032241 | 0.032241 | 0.0 | 3.81 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.07 Other | | 0.09611 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62843 ave 62843 max 62843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62843 Ave neighs/atom = 541.75 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 : 941782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941782 -16.646155 -16.646155 -62.188211 13.99288 -10.169431 -190.38808 -16.646155 0 941800 -16.646639 -16.646639 1.2500235 13.723536 -9.0423656 -0.93109944 -16.646639 0 941900 -16.64672 -16.64672 -0.064850906 -2.1129521 -0.27801074 2.1964101 -16.64672 0 942000 -16.646721 -16.646721 -0.014535752 -0.40592592 0.15745211 0.20486655 -16.646721 0 942100 -16.646721 -16.646721 -0.04826226 -0.037871977 -0.060147287 -0.046767516 -16.646721 0 942200 -16.646721 -16.646721 0.00010457156 0.00051005198 0.00063023383 -0.00082657113 -16.646721 0 942272 -16.646721 -16.646721 -8.1806676e-06 -1.3519254e-05 1.7322513e-06 -1.2755e-05 -16.646721 0 Loop time of 0.829693 on 1 procs for 490 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 = -16.6461554186 -16.6467208064 -16.6467208064 Force two-norm initial, final = 0.119086 1.52439e-08 Force max component initial, final = 0.112407 7.97833e-09 Final line search alpha, max atom move = 1 7.97833e-09 Iterations, force evaluations = 490 979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67959 | 0.67959 | 0.67959 | 0.0 | 81.91 Neigh | 0.027399 | 0.027399 | 0.027399 | 0.0 | 3.30 Comm | 0.031609 | 0.031609 | 0.031609 | 0.0 | 3.81 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.07 Other | | 0.09038 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62868 ave 62868 max 62868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62868 Ave neighs/atom = 541.966 Neighbor list builds = 19 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 : 942272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942272 -16.654546 -16.654546 -71.448329 14.793362 -10.6575 -218.48085 -16.654546 0 942300 -16.655249 -16.655249 -0.27548888 25.216781 5.4521713 -31.495419 -16.655249 0 942400 -16.655301 -16.655301 -1.422449 0.36455951 -2.0614096 -2.570497 -16.655301 0 942500 -16.655301 -16.655301 -0.0029825464 0.0015310988 0.00046629687 -0.010945035 -16.655301 0 942600 -16.655301 -16.655301 0.00080483359 0.001079497 0.00035299648 0.00098200732 -16.655301 0 942652 -16.655301 -16.655301 -1.0598794e-05 -1.2110407e-05 -8.7316846e-06 -1.095429e-05 -16.655301 0 Loop time of 0.657848 on 1 procs for 380 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 = -16.6545460682 -16.6553008353 -16.6553008353 Force two-norm initial, final = 0.136592 4.2738e-08 Force max component initial, final = 0.128942 7.29603e-09 Final line search alpha, max atom move = 0.5 3.64801e-09 Iterations, force evaluations = 380 757 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54145 | 0.54145 | 0.54145 | 0.0 | 82.31 Neigh | 0.017634 | 0.017634 | 0.017634 | 0.0 | 2.68 Comm | 0.024787 | 0.024787 | 0.024787 | 0.0 | 3.77 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.07 Other | | 0.07344 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62924 ave 62924 max 62924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62924 Ave neighs/atom = 542.448 Neighbor list builds = 13 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942652 -16.664094 -16.664094 -78.266664 14.039168 -10.248121 -238.59104 -16.664094 0 942700 -16.664993 -16.664993 -4.3762639 -8.2019201 -4.3931095 -0.53376208 -16.664993 0 942800 -16.665021 -16.665021 0.24107776 -1.6191621 0.65760812 1.6847873 -16.665021 0 942900 -16.665021 -16.665021 0.14941511 0.1281979 0.12934699 0.19070043 -16.665021 0 943000 -16.665021 -16.665021 -0.014658657 -0.013020117 -0.016810788 -0.014145065 -16.665021 0 943100 -16.665021 -16.665021 -0.00034538028 -0.00042782359 -4.6960876e-05 -0.00056135636 -16.665021 0 943200 -16.665021 -16.665021 -4.6158868e-06 -6.9833289e-08 -6.8815878e-06 -6.8962393e-06 -16.665021 0 943300 -16.665021 -16.665021 -2.4430801e-07 -4.4405935e-07 -3.9748519e-07 1.0862051e-07 -16.665021 0 943400 -16.665021 -16.665021 -5.8412617e-09 -3.5729265e-09 -2.3347008e-08 9.3961497e-09 -16.665021 0 943425 -16.665021 -16.665021 1.3063812e-08 1.0906763e-08 -1.7692052e-09 3.0053877e-08 -16.665021 0 Loop time of 1.28135 on 1 procs for 773 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 = -16.6640942318 -16.6650214738 -16.6650214738 Force two-norm initial, final = 0.149253 1.94677e-11 Force max component initial, final = 0.140748 1.77298e-11 Final line search alpha, max atom move = 1 1.77298e-11 Iterations, force evaluations = 773 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0677 | 1.0677 | 1.0677 | 0.0 | 83.33 Neigh | 0.021875 | 0.021875 | 0.021875 | 0.0 | 1.71 Comm | 0.047668 | 0.047668 | 0.047668 | 0.0 | 3.72 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.07 Other | | 0.143 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943425 -16.674483 -16.674483 -82.228458 11.495742 -9.6293314 -248.55179 -16.674483 0 943500 -16.675513 -16.675513 4.4721874 5.4118015 3.2860862 4.7186744 -16.675513 0 943600 -16.675523 -16.675523 -1.0312411 -1.8434689 0.61450614 -1.8647606 -16.675523 0 943700 -16.675523 -16.675523 0.14750155 0.060036885 0.28630296 0.096164802 -16.675523 0 943800 -16.675523 -16.675523 -0.071768644 -0.066155894 -0.078714634 -0.070435405 -16.675523 0 943900 -16.675523 -16.675523 -0.012907281 -0.014816253 -0.018446201 -0.0054593882 -16.675523 0 944000 -16.675523 -16.675523 -0.002076856 -0.0026808633 -0.0019725939 -0.0015771108 -16.675523 0 944100 -16.675523 -16.675523 -8.1578216e-05 -0.00011194852 -8.0928725e-05 -5.1857401e-05 -16.675523 0 944131 -16.675523 -16.675523 -1.0803174e-08 -8.1103356e-07 1.4792639e-06 -7.0063991e-07 -16.675523 0 Loop time of 1.21704 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 = -16.6744832964 -16.6755226442 -16.6755226442 Force two-norm initial, final = 0.155636 1.43036e-08 Force max component initial, final = 0.146554 2.85042e-09 Final line search alpha, max atom move = 0.5 1.42521e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0038 | 1.0038 | 1.0038 | 0.0 | 82.48 Neigh | 0.023368 | 0.023368 | 0.023368 | 0.0 | 1.92 Comm | 0.045965 | 0.045965 | 0.045965 | 0.0 | 3.78 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.07 Other | | 0.1428 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944131 -16.685085 -16.685085 -83.056047 5.5082758 -8.226508 -246.44991 -16.685085 0 944200 -16.686099 -16.686099 5.8279454 10.483809 0.20715258 6.7928745 -16.686099 0 944300 -16.686116 -16.686116 -0.78417263 -2.2689287 0.40887857 -0.49246779 -16.686116 0 944400 -16.686117 -16.686117 -0.27912794 -0.057090093 -0.6476779 -0.13261583 -16.686117 0 944500 -16.686117 -16.686117 0.14353317 0.11839464 0.23202512 0.08017975 -16.686117 0 944600 -16.686117 -16.686117 0.00067871088 0.0008793617 -0.0025495716 0.0037063426 -16.686117 0 944700 -16.686117 -16.686117 3.0017971e-05 -0.00011556174 0.00029520575 -8.9590099e-05 -16.686117 0 944800 -16.686117 -16.686117 2.231486e-06 2.6612801e-06 1.5880912e-06 2.4450866e-06 -16.686117 0 944818 -16.686117 -16.686117 1.8555813e-08 -3.1446243e-07 2.1063869e-07 1.5949118e-07 -16.686117 0 Loop time of 1.16355 on 1 procs for 687 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 = -16.6850850219 -16.6861174401 -16.6861174401 Force two-norm initial, final = 0.154269 3.61418e-10 Force max component initial, final = 0.145243 1.85213e-10 Final line search alpha, max atom move = 1 1.85213e-10 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9653 | 0.9653 | 0.9653 | 0.0 | 82.96 Neigh | 0.024585 | 0.024585 | 0.024585 | 0.0 | 2.11 Comm | 0.044414 | 0.044414 | 0.044414 | 0.0 | 3.82 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.07 Other | | 0.1283 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63066 ave 63066 max 63066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63066 Ave neighs/atom = 543.672 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944818 -16.694876 -16.694876 -73.938983 -0.74365666 -2.5898769 -218.48342 -16.694876 0 944900 -16.695695 -16.695695 -3.3018769 1.7590409 -3.4879616 -8.1767101 -16.695695 0 945000 -16.695703 -16.695703 -0.4110032 -0.66356346 -0.21755561 -0.35189054 -16.695703 0 945100 -16.695703 -16.695703 -0.0091242397 -0.021863127 0.017440551 -0.022950143 -16.695703 0 945173 -16.695703 -16.695703 -3.1348213e-06 -2.2791251e-06 -1.2962426e-05 5.837087e-06 -16.695703 0 Loop time of 0.60263 on 1 procs for 355 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 = -16.6948755628 -16.6957034638 -16.6957034638 Force two-norm initial, final = 0.136938 7.41934e-07 Force max component initial, final = 0.128699 1.83493e-07 Final line search alpha, max atom move = 0.5 9.17463e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49038 | 0.49038 | 0.49038 | 0.0 | 81.37 Neigh | 0.023414 | 0.023414 | 0.023414 | 0.0 | 3.89 Comm | 0.022848 | 0.022848 | 0.022848 | 0.0 | 3.79 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.07 Other | | 0.06551 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 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 : 945173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945173 -16.702387 -16.702387 -55.543094 -8.2924519 4.1358535 -162.47268 -16.702387 0 945200 -16.702805 -16.702805 -19.621186 -47.681299 -4.4337695 -6.74849 -16.702805 0 945300 -16.702838 -16.702838 -1.1590132 -1.2933825 -1.6726394 -0.51101781 -16.702838 0 945400 -16.702839 -16.702839 0.063837032 0.38872919 0.33626134 -0.53347944 -16.702839 0 945500 -16.702839 -16.702839 -0.16800785 -0.12609677 -0.010759974 -0.36716679 -16.702839 0 945600 -16.702839 -16.702839 0.023022638 0.031362943 -0.0083683238 0.046073295 -16.702839 0 945700 -16.702839 -16.702839 0.0096455248 0.0068162996 0.016035317 0.0060849583 -16.702839 0 945800 -16.702839 -16.702839 5.0790834e-05 0.00099482641 0.00073652838 -0.0015789823 -16.702839 0 945879 -16.702839 -16.702839 -5.271604e-06 -5.4568399e-05 3.6390448e-05 2.3631387e-06 -16.702839 0 Loop time of 1.40024 on 1 procs for 706 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7023869533 -16.702839262 -16.702839262 Force two-norm initial, final = 0.102099 2.9362e-07 Force max component initial, final = 0.0956661 6.7692e-08 Final line search alpha, max atom move = 0.5 3.3846e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1849 | 1.1849 | 1.1849 | 0.0 | 84.62 Neigh | 0.020146 | 0.020146 | 0.020146 | 0.0 | 1.44 Comm | 0.05125 | 0.05125 | 0.05125 | 0.0 | 3.66 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.06 Other | | 0.143 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 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 : 945879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945879 -16.706056 -16.706056 -27.46618 -18.130791 12.821595 -77.089345 -16.706056 0 945900 -16.706146 -16.706146 -2.942289 -4.5100689 -2.2682328 -2.0485653 -16.706146 0 946000 -16.706154 -16.706154 0.018686686 0.21035672 -0.51826423 0.36396757 -16.706154 0 946100 -16.706154 -16.706154 0.1361845 0.10701576 0.28507883 0.016458917 -16.706154 0 946200 -16.706155 -16.706155 -0.091009506 -0.16923074 -0.051558561 -0.052239214 -16.706155 0 946300 -16.706155 -16.706155 -0.027273133 -0.033193341 -0.046636199 -0.0019898586 -16.706155 0 946400 -16.706155 -16.706155 9.2774954e-06 9.601655e-06 1.2300878e-05 5.9299529e-06 -16.706155 0 946440 -16.706155 -16.706155 2.9252385e-06 3.8203415e-06 4.109346e-06 8.4602814e-07 -16.706155 0 Loop time of 1.1113 on 1 procs for 561 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 = -16.7060562778 -16.7061545084 -16.7061545084 Force two-norm initial, final = 0.050117 5.75355e-09 Force max component initial, final = 0.045378 2.41851e-09 Final line search alpha, max atom move = 1 2.41851e-09 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92845 | 0.92845 | 0.92845 | 0.0 | 83.55 Neigh | 0.0086389 | 0.0086389 | 0.0086389 | 0.0 | 0.78 Comm | 0.04622 | 0.04622 | 0.04622 | 0.0 | 4.16 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.06 Other | | 0.1272 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 946440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946440 -16.7051 -16.7051 7.453967 -26.981841 23.899708 25.444034 -16.7051 0 946500 -16.705112 -16.705112 0.93917999 -0.70828048 2.0192614 1.5065591 -16.705112 0 946600 -16.705112 -16.705112 0.13816169 0.065286351 0.33532029 0.013878439 -16.705112 0 946700 -16.705112 -16.705112 0.016250223 -0.0047930691 0.025923025 0.027620715 -16.705112 0 946800 -16.705112 -16.705112 -0.00085877614 0.0021456211 -0.00085997436 -0.0038619751 -16.705112 0 946900 -16.705112 -16.705112 -8.63563e-06 -1.1900081e-05 -4.6959589e-06 -9.3108504e-06 -16.705112 0 947000 -16.705112 -16.705112 1.149858e-08 9.5488542e-09 1.5464798e-08 9.482088e-09 -16.705112 0 947080 -16.705112 -16.705112 -4.0181388e-10 -7.5999518e-10 1.1837059e-09 -1.6291524e-09 -16.705112 0 Loop time of 1.10464 on 1 procs for 640 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 = -16.7050999366 -16.7051121952 -16.7051121952 Force two-norm initial, final = 0.0265973 1.64555e-12 Force max component initial, final = 0.0158805 9.58837e-13 Final line search alpha, max atom move = 1 9.58837e-13 Iterations, force evaluations = 640 1279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95834 | 0.95834 | 0.95834 | 0.0 | 86.76 Neigh | 0.003021 | 0.003021 | 0.003021 | 0.0 | 0.27 Comm | 0.036071 | 0.036071 | 0.036071 | 0.0 | 3.27 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.06 Other | | 0.1064 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63210 ave 63210 max 63210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63210 Ave neighs/atom = 544.914 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 : 947080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947080 -16.700093 -16.700093 40.795621 -31.899885 32.073951 122.2128 -16.700093 0 947100 -16.700292 -16.700292 1.5114162 -2.182324 6.4286241 0.28794853 -16.700292 0 947200 -16.70032 -16.70032 0.10102591 1.0218088 -0.41121561 -0.30751541 -16.70032 0 947300 -16.70032 -16.70032 -0.0060097632 0.0038167321 -0.021060314 -0.00078570769 -16.70032 0 947400 -16.70032 -16.70032 0.0046052952 0.0079979704 0.0038490119 0.0019689032 -16.70032 0 947500 -16.70032 -16.70032 0.00017930408 0.00028611524 4.1562682e-05 0.00021023432 -16.70032 0 947509 -16.70032 -16.70032 -0.00013145468 -0.0001105554 -0.00015299468 -0.00013081397 -16.70032 0 Loop time of 0.729528 on 1 procs for 429 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 = -16.7000934289 -16.700320079 -16.700320079 Force two-norm initial, final = 0.0812031 1.96901e-07 Force max component initial, final = 0.0719323 9.00581e-08 Final line search alpha, max atom move = 1 9.00581e-08 Iterations, force evaluations = 429 857 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61324 | 0.61324 | 0.61324 | 0.0 | 84.06 Neigh | 0.015397 | 0.015397 | 0.015397 | 0.0 | 2.11 Comm | 0.024235 | 0.024235 | 0.024235 | 0.0 | 3.32 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.06 Other | | 0.0761 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 Neighbor list builds = 13 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947509 -16.692603 -16.692603 64.864616 -33.429639 36.734288 191.2892 -16.692603 0 947600 -16.69312 -16.69312 0.53328165 0.16464996 0.44815766 0.98703731 -16.69312 0 947700 -16.693122 -16.693122 -0.017675073 -0.04413171 -0.075354777 0.066461269 -16.693122 0 947800 -16.693122 -16.693122 -0.13666635 -0.092610033 0.13643464 -0.45382365 -16.693122 0 947900 -16.693122 -16.693122 0.0096612895 -0.0029366281 -0.035888036 0.067808532 -16.693122 0 948000 -16.693122 -16.693122 0.015392563 0.00085946046 0.012942687 0.032375543 -16.693122 0 948100 -16.693122 -16.693122 0.0010225574 0.0011726467 0.00082593151 0.0010690938 -16.693122 0 948122 -16.693122 -16.693122 -0.00032960773 -0.0001954135 -0.00032365206 -0.00046975761 -16.693122 0 Loop time of 0.99703 on 1 procs for 613 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 = -16.6926032722 -16.6931218355 -16.6931218355 Force two-norm initial, final = 0.123361 3.61789e-07 Force max component initial, final = 0.112611 2.76524e-07 Final line search alpha, max atom move = 1 2.76524e-07 Iterations, force evaluations = 613 1225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84252 | 0.84252 | 0.84252 | 0.0 | 84.50 Neigh | 0.0066919 | 0.0066919 | 0.0066919 | 0.0 | 0.67 Comm | 0.038035 | 0.038035 | 0.038035 | 0.0 | 3.81 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.06 Other | | 0.109 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 948122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948122 -16.684254 -16.684254 74.406667 -33.784124 36.685434 220.31869 -16.684254 0 948200 -16.684931 -16.684931 -2.0650759 -3.7141775 -1.2938439 -1.1872063 -16.684931 0 948300 -16.684932 -16.684932 0.12136449 0.48686908 0.081819529 -0.20459515 -16.684932 0 948400 -16.684932 -16.684932 -0.02815885 0.12361149 -0.040688896 -0.16739914 -16.684932 0 948500 -16.684932 -16.684932 0.0039585463 0.0094521957 0.0053792424 -0.0029557992 -16.684932 0 948600 -16.684932 -16.684932 0.00074817206 0.0012953505 0.0021385818 -0.0011894161 -16.684932 0 948700 -16.684932 -16.684932 0.00051529264 -0.00060836869 0.0019612394 0.0001930072 -16.684932 0 948800 -16.684932 -16.684932 0.00017982496 -0.00015510296 0.00021737372 0.00047720413 -16.684932 0 948841 -16.684932 -16.684932 2.5758993e-06 2.5609439e-06 2.2619408e-06 2.904813e-06 -16.684932 0 Loop time of 1.25953 on 1 procs for 719 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6842544217 -16.684932418 -16.684932418 Force two-norm initial, final = 0.141204 5.38309e-08 Force max component initial, final = 0.12974 1.04119e-08 Final line search alpha, max atom move = 0.5 5.20597e-09 Iterations, force evaluations = 719 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0329 | 1.0329 | 1.0329 | 0.0 | 82.01 Neigh | 0.027601 | 0.027601 | 0.027601 | 0.0 | 2.19 Comm | 0.052078 | 0.052078 | 0.052078 | 0.0 | 4.13 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.06 Other | | 0.146 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948841 -16.676108 -16.676108 75.795646 -30.509122 33.896453 223.99961 -16.676108 0 948900 -16.676783 -16.676783 3.9272133 1.4816633 6.4404908 3.8594857 -16.676783 0 949000 -16.676792 -16.676792 -1.114608 -2.5142779 -1.2124026 0.38285659 -16.676792 0 949100 -16.676793 -16.676793 0.27179631 0.096135769 0.29473642 0.42451674 -16.676793 0 949200 -16.676793 -16.676793 -0.5571981 -0.48503608 -0.46221992 -0.72433829 -16.676793 0 949300 -16.676793 -16.676793 -1.1445526e-05 -1.3223139e-05 -5.3688757e-05 3.2575319e-05 -16.676793 0 949334 -16.676793 -16.676793 -0.00015994533 -0.00022420516 -0.00017206178 -8.3569064e-05 -16.676793 0 Loop time of 0.846088 on 1 procs for 493 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 = -16.6761081374 -16.6767926633 -16.6767926633 Force two-norm initial, final = 0.142766 1.78628e-07 Force max component initial, final = 0.131954 1.3214e-07 Final line search alpha, max atom move = 1 1.3214e-07 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70404 | 0.70404 | 0.70404 | 0.0 | 83.21 Neigh | 0.032313 | 0.032313 | 0.032313 | 0.0 | 3.82 Comm | 0.030556 | 0.030556 | 0.030556 | 0.0 | 3.61 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.06 Other | | 0.0786 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63090 ave 63090 max 63090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63090 Ave neighs/atom = 543.879 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949334 -16.668799 -16.668799 68.639396 -28.740069 29.101766 205.55649 -16.668799 0 949400 -16.669364 -16.669364 -0.91464087 -0.62819499 -1.0434146 -1.072313 -16.669364 0 949500 -16.669373 -16.669373 -0.1608738 -0.070412023 -0.083630765 -0.32857862 -16.669373 0 949600 -16.669373 -16.669373 -0.024852408 -0.053859926 -0.017476765 -0.0032205319 -16.669373 0 949700 -16.669373 -16.669373 -0.00020460956 0.004943523 -0.0020702952 -0.0034870565 -16.669373 0 949800 -16.669373 -16.669373 0.0010484087 0.0010990825 -0.00070029261 0.0027464361 -16.669373 0 949900 -16.669373 -16.669373 -0.00082873137 -0.0003529187 -0.00024402873 -0.0018892467 -16.669373 0 950000 -16.669373 -16.669373 0.00033396966 -1.1222926e-05 0.00039965184 0.00061348005 -16.669373 0 950041 -16.669373 -16.669373 -7.1371329e-08 -8.1700567e-08 -1.1570717e-07 -1.6706249e-08 -16.669373 0 Loop time of 1.19509 on 1 procs for 707 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 = -16.6687989748 -16.6693733035 -16.6693733035 Force two-norm initial, final = 0.130864 1.64787e-08 Force max component initial, final = 0.121135 4.25278e-09 Final line search alpha, max atom move = 0.5 2.12639e-09 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99881 | 0.99881 | 0.99881 | 0.0 | 83.58 Neigh | 0.017699 | 0.017699 | 0.017699 | 0.0 | 1.48 Comm | 0.051604 | 0.051604 | 0.051604 | 0.0 | 4.32 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.06 Other | | 0.1261 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63018 ave 63018 max 63018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63018 Ave neighs/atom = 543.259 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 : 950041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950041 -16.662599 -16.662599 59.682185 -22.655788 24.374851 177.32749 -16.662599 0 950100 -16.663018 -16.663018 4.490828 6.5215444 14.254839 -7.3038993 -16.663018 0 950200 -16.663026 -16.663026 -0.063603908 -0.074977456 -0.016590486 -0.099243782 -16.663026 0 950300 -16.663026 -16.663026 -0.0092801187 -0.015584914 -0.0085292238 -0.0037262186 -16.663026 0 950400 -16.663026 -16.663026 6.8350455e-06 0.00071198782 -0.00079865511 0.00010717243 -16.663026 0 950452 -16.663026 -16.663026 9.5567788e-06 3.0044797e-05 -2.5595482e-05 2.4221021e-05 -16.663026 0 Loop time of 0.653089 on 1 procs for 411 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 = -16.6625986901 -16.6630255446 -16.6630255446 Force two-norm initial, final = 0.112586 9.78567e-08 Force max component initial, final = 0.104535 2.03623e-08 Final line search alpha, max atom move = 1 2.03623e-08 Iterations, force evaluations = 411 821 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55246 | 0.55246 | 0.55246 | 0.0 | 84.59 Neigh | 0.012418 | 0.012418 | 0.012418 | 0.0 | 1.90 Comm | 0.022975 | 0.022975 | 0.022975 | 0.0 | 3.52 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.06 Other | | 0.06474 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 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 : 950452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950452 -16.657653 -16.657653 47.254297 -19.414132 18.780534 142.39649 -16.657653 0 950500 -16.657923 -16.657923 -1.9490837 -3.4741633 -3.283509 0.910421 -16.657923 0 950600 -16.657931 -16.657931 0.43749966 0.38075291 0.76069275 0.17105332 -16.657931 0 950700 -16.657931 -16.657931 -0.00054117257 -0.00026935814 -2.3960556e-05 -0.001330199 -16.657931 0 950800 -16.657931 -16.657931 2.2204463e-05 -2.5043061e-05 -1.951823e-05 0.00011117468 -16.657931 0 950900 -16.657931 -16.657931 9.3257062e-06 -2.3254713e-05 1.9407652e-05 3.182418e-05 -16.657931 0 951000 -16.657931 -16.657931 1.3771439e-07 -1.7149045e-07 1.5444013e-07 4.3019349e-07 -16.657931 0 951100 -16.657931 -16.657931 4.212951e-07 3.2683898e-07 5.3336209e-07 4.0368424e-07 -16.657931 0 951190 -16.657931 -16.657931 5.9054144e-09 7.1997024e-09 2.380209e-09 8.1363319e-09 -16.657931 0 Loop time of 1.2731 on 1 procs for 738 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 = -16.6576533985 -16.6579308426 -16.6579308426 Force two-norm initial, final = 0.090398 1.09418e-11 Force max component initial, final = 0.0839693 4.79782e-12 Final line search alpha, max atom move = 1 4.79782e-12 Iterations, force evaluations = 738 1475 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0641 | 1.0641 | 1.0641 | 0.0 | 83.58 Neigh | 0.013064 | 0.013064 | 0.013064 | 0.0 | 1.03 Comm | 0.041584 | 0.041584 | 0.041584 | 0.0 | 3.27 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.06 Other | | 0.1534 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63066 ave 63066 max 63066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63066 Ave neighs/atom = 543.672 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 : 951190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951190 -16.654003 -16.654003 35.500553 -13.743243 14.052419 106.19248 -16.654003 0 951200 -16.654126 -16.654126 9.9606148 15.548366 5.9931869 8.3402917 -16.654126 0 951300 -16.654157 -16.654157 -0.66948177 -0.4102112 -1.123642 -0.47459214 -16.654157 0 951400 -16.654157 -16.654157 -0.095066488 -0.097290142 -0.060980436 -0.12692889 -16.654157 0 951500 -16.654157 -16.654157 0.00055434321 -0.0012615289 0.0015819333 0.0013426253 -16.654157 0 951600 -16.654157 -16.654157 0.0003368106 0.00045295366 -4.265074e-05 0.0006001289 -16.654157 0 951700 -16.654157 -16.654157 8.9818603e-07 6.3910223e-07 -3.0808472e-07 2.3635406e-06 -16.654157 0 951800 -16.654157 -16.654157 -1.2591268e-09 -1.7485194e-08 5.4421675e-09 8.265646e-09 -16.654157 0 951863 -16.654157 -16.654157 -1.455171e-09 -2.8658204e-09 -1.4103158e-09 -8.9376737e-11 -16.654157 0 Loop time of 1.12693 on 1 procs for 673 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6540026634 -16.6541566945 -16.6541566945 Force two-norm initial, final = 0.0672758 2.09295e-12 Force max component initial, final = 0.0626361 1.69073e-12 Final line search alpha, max atom move = 1 1.69073e-12 Iterations, force evaluations = 673 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94172 | 0.94172 | 0.94172 | 0.0 | 83.56 Neigh | 0.0059867 | 0.0059867 | 0.0059867 | 0.0 | 0.53 Comm | 0.038305 | 0.038305 | 0.038305 | 0.0 | 3.40 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.06 Other | | 0.14 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 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 : 951863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951863 -16.651674 -16.651674 21.482907 -10.697116 8.3279883 66.817849 -16.651674 0 951900 -16.651734 -16.651734 2.0299914 5.6915377 4.1027807 -3.7043441 -16.651734 0 952000 -16.651737 -16.651737 0.28943644 -0.10206508 0.72832242 0.24205199 -16.651737 0 952100 -16.651737 -16.651737 -0.07399573 -0.055048319 -0.074814442 -0.092124429 -16.651737 0 952200 -16.651737 -16.651737 -0.004594691 -0.0061017579 -0.0044871011 -0.0031952141 -16.651737 0 952300 -16.651737 -16.651737 -0.0001050837 -6.0362884e-05 -0.00034184155 8.6953334e-05 -16.651737 0 952324 -16.651737 -16.651737 -3.857706e-06 -4.7424022e-06 -2.5666678e-06 -4.2640479e-06 -16.651737 0 Loop time of 0.799252 on 1 procs for 461 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 = -16.651674398 -16.6517372429 -16.6517372429 Force two-norm initial, final = 0.0424966 5.90869e-09 Force max component initial, final = 0.0394191 2.79817e-09 Final line search alpha, max atom move = 1 2.79817e-09 Iterations, force evaluations = 461 921 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66055 | 0.66055 | 0.66055 | 0.0 | 82.65 Neigh | 0.013829 | 0.013829 | 0.013829 | 0.0 | 1.73 Comm | 0.02632 | 0.02632 | 0.02632 | 0.0 | 3.29 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.06 Other | | 0.09793 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 952324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952324 -16.650667 -16.650667 10.581547 -3.2990564 3.8108312 31.232867 -16.650667 0 952400 -16.65068 -16.65068 -1.0581649 -0.21123668 -1.7981484 -1.1651097 -16.65068 0 952500 -16.65068 -16.65068 -0.075972041 -0.13156361 0.0038767452 -0.10022926 -16.65068 0 952600 -16.65068 -16.65068 -0.024515258 0.002532454 -0.052396422 -0.023681805 -16.65068 0 952700 -16.65068 -16.65068 -8.0164013e-05 -8.1731242e-05 -7.8230397e-05 -8.0530399e-05 -16.65068 0 952800 -16.65068 -16.65068 -2.9399854e-06 -1.9780261e-06 -3.4092725e-06 -3.4326576e-06 -16.65068 0 952900 -16.65068 -16.65068 -2.4298541e-08 -1.7867289e-08 -3.3882689e-08 -2.1145643e-08 -16.65068 0 952918 -16.65068 -16.65068 -1.1038867e-10 -1.4902044e-10 -2.1810045e-10 3.5954879e-11 -16.65068 0 Loop time of 1.03182 on 1 procs for 594 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 = -16.6506669018 -16.6506796598 -16.6506796598 Force two-norm initial, final = 0.0196158 4.49621e-13 Force max component initial, final = 0.018428 1.28691e-13 Final line search alpha, max atom move = 1 1.28691e-13 Iterations, force evaluations = 594 1187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87021 | 0.87021 | 0.87021 | 0.0 | 84.34 Neigh | 0.0038862 | 0.0038862 | 0.0038862 | 0.0 | 0.38 Comm | 0.035255 | 0.035255 | 0.035255 | 0.0 | 3.42 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.06 Other | | 0.1217 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 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 : 952918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952918 -16.650976 -16.650976 -3.4822075 0.7858001 -1.3530572 -9.8793654 -16.650976 0 953000 -16.650977 -16.650977 -0.019572444 -0.024014211 -0.0027429177 -0.031960204 -16.650977 0 953100 -16.650977 -16.650977 -0.0016376953 -0.001191362 -0.0020020972 -0.0017196266 -16.650977 0 953200 -16.650977 -16.650977 -0.00020990652 -0.00016374023 -6.7588032e-05 -0.00039839129 -16.650977 0 953273 -16.650977 -16.650977 -8.2082625e-08 -3.0707315e-06 -1.103432e-06 3.9279155e-06 -16.650977 0 Loop time of 0.612825 on 1 procs for 355 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6509755848 -16.650976599 -16.650976599 Force two-norm initial, final = 0.00611714 4.16141e-08 Force max component initial, final = 0.00582937 1.21563e-08 Final line search alpha, max atom move = 0.5 6.07813e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52407 | 0.52407 | 0.52407 | 0.0 | 85.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019676 | 0.019676 | 0.019676 | 0.0 | 3.21 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.06 Other | | 0.06864 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 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 : 953273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953273 -16.652603 -16.652603 -14.480912 6.9161984 -5.6172585 -44.741676 -16.652603 0 953300 -16.65263 -16.65263 1.322011 -3.3197264 6.7487575 0.53700197 -16.65263 0 953400 -16.652632 -16.652632 0.25443968 0.5422569 -0.47950029 0.70056243 -16.652632 0 953500 -16.652632 -16.652632 0.12288937 -0.11447965 0.071038162 0.41210959 -16.652632 0 953600 -16.652632 -16.652632 0.081590017 0.039697467 0.21391103 -0.0088384433 -16.652632 0 953700 -16.652632 -16.652632 0.0027940895 -0.013934285 0.0039821207 0.018334433 -16.652632 0 953800 -16.652632 -16.652632 2.764636e-05 5.1094248e-05 1.4371452e-05 1.7473381e-05 -16.652632 0 953900 -16.652632 -16.652632 -4.3949705e-07 3.5561695e-07 -1.2509994e-06 -4.2310869e-07 -16.652632 0 954000 -16.652632 -16.652632 2.26765e-09 8.5951572e-09 -1.0838344e-08 9.0461372e-09 -16.652632 0 954064 -16.652632 -16.652632 2.3194602e-09 1.1377336e-09 2.7744848e-09 3.0461622e-09 -16.652632 0 Loop time of 1.29851 on 1 procs for 791 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6526034338 -16.6526318717 -16.6526318717 Force two-norm initial, final = 0.0283477 2.76628e-12 Force max component initial, final = 0.0263995 1.79738e-12 Final line search alpha, max atom move = 1 1.79738e-12 Iterations, force evaluations = 791 1581 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0917 | 1.0917 | 1.0917 | 0.0 | 84.07 Neigh | 0.003834 | 0.003834 | 0.003834 | 0.0 | 0.30 Comm | 0.044759 | 0.044759 | 0.044759 | 0.0 | 3.45 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.02 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.07 Other | | 0.1571 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 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 : 954064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954064 -16.655548 -16.655548 -25.759177 11.187389 -9.8827043 -78.582216 -16.655548 0 954100 -16.655635 -16.655635 -0.6047028 1.8139564 1.7939111 -5.421976 -16.655635 0 954200 -16.65564 -16.65564 -0.086141237 -0.36468081 0.0633409 0.042916194 -16.65564 0 954300 -16.65564 -16.65564 -9.5572021e-06 -0.0068939741 0.025266284 -0.018400981 -16.65564 0 954400 -16.65564 -16.65564 0.0076196022 -0.0048614223 0.010958339 0.01676189 -16.65564 0 954500 -16.65564 -16.65564 0.00014401115 1.1304899e-05 -0.00021471709 0.00063544565 -16.65564 0 954600 -16.65564 -16.65564 -3.3802809e-07 -3.5295911e-07 8.2716097e-06 -8.9327348e-06 -16.65564 0 954700 -16.65564 -16.65564 1.0483504e-08 -9.9128095e-07 3.162438e-07 7.0648766e-07 -16.65564 0 954766 -16.65564 -16.65564 -3.7586674e-09 -9.2730831e-09 8.1301889e-09 -1.0133108e-08 -16.65564 0 Loop time of 1.1723 on 1 procs for 702 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 = -16.6555475123 -16.6556399706 -16.6556399706 Force two-norm initial, final = 0.0498325 1.19573e-11 Force max component initial, final = 0.046363 5.97852e-12 Final line search alpha, max atom move = 1 5.97852e-12 Iterations, force evaluations = 702 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98272 | 0.98272 | 0.98272 | 0.0 | 83.83 Neigh | 0.0058842 | 0.0058842 | 0.0058842 | 0.0 | 0.50 Comm | 0.0578 | 0.0578 | 0.0578 | 0.0 | 4.93 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.06 Other | | 0.125 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954766 -16.659796 -16.659796 -37.411316 14.136237 -14.547235 -111.82295 -16.659796 0 954800 -16.659976 -16.659976 6.5178431 24.054972 2.9405488 -7.4419913 -16.659976 0 954900 -16.659986 -16.659986 -0.33494607 -0.081302723 -0.57591267 -0.34762281 -16.659986 0 955000 -16.659986 -16.659986 -0.0026162784 -0.0070471739 0.014713444 -0.015515105 -16.659986 0 955100 -16.659986 -16.659986 -5.7596379e-05 -0.00012099941 -0.00028680621 0.00023501648 -16.659986 0 955200 -16.659986 -16.659986 -4.0824915e-07 -2.5005368e-06 1.4864287e-06 -2.1063932e-07 -16.659986 0 955300 -16.659986 -16.659986 1.3588134e-09 2.4074412e-09 1.1963389e-09 4.7266021e-10 -16.659986 0 955302 -16.659986 -16.659986 -4.0967007e-10 -1.7530011e-09 1.8616192e-09 -1.3376283e-09 -16.659986 0 Loop time of 0.925726 on 1 procs for 536 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 = -16.6597955427 -16.6599863302 -16.6599863302 Force two-norm initial, final = 0.0708239 1.96209e-12 Force max component initial, final = 0.0659649 1.09796e-12 Final line search alpha, max atom move = 1 1.09796e-12 Iterations, force evaluations = 536 1071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76772 | 0.76772 | 0.76772 | 0.0 | 82.93 Neigh | 0.017927 | 0.017927 | 0.017927 | 0.0 | 1.94 Comm | 0.030177 | 0.030177 | 0.030177 | 0.0 | 3.26 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.06 Other | | 0.1092 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955302 -16.665324 -16.665324 -46.696032 18.608273 -17.870668 -140.8257 -16.665324 0 955400 -16.665635 -16.665635 -0.025541505 -3.7234237 3.7145446 -0.067745422 -16.665635 0 955500 -16.665636 -16.665636 -0.22135986 -0.12313041 -0.16283546 -0.3781137 -16.665636 0 955600 -16.665636 -16.665636 0.1048817 0.17010146 -0.1312277 0.27577134 -16.665636 0 955700 -16.665636 -16.665636 -0.023629458 -0.035497647 -0.011910685 -0.023480042 -16.665636 0 955800 -16.665636 -16.665636 -4.468365e-05 -3.2793207e-05 6.6906045e-05 -0.00016816379 -16.665636 0 955819 -16.665636 -16.665636 2.1968223e-06 2.9708503e-05 -1.7247806e-05 -5.8702294e-06 -16.665636 0 Loop time of 0.825579 on 1 procs for 517 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 = -16.665323569 -16.6656363396 -16.6656363396 Force two-norm initial, final = 0.089332 2.14015e-08 Force max component initial, final = 0.0830557 1.75158e-08 Final line search alpha, max atom move = 1 1.75158e-08 Iterations, force evaluations = 517 1033 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69958 | 0.69958 | 0.69958 | 0.0 | 84.74 Neigh | 0.011043 | 0.011043 | 0.011043 | 0.0 | 1.34 Comm | 0.028016 | 0.028016 | 0.028016 | 0.0 | 3.39 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.06 Other | | 0.08634 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955819 -16.672031 -16.672031 -55.335148 23.115348 -21.768105 -167.35269 -16.672031 0 955900 -16.672475 -16.672475 -4.9469899 -4.8376339 -12.285962 2.2826257 -16.672475 0 956000 -16.672479 -16.672479 0.043036483 -0.16230878 0.32143391 -0.030015687 -16.672479 0 956100 -16.672479 -16.672479 0.00084287326 0.00026183262 0.0073494521 -0.005082665 -16.672479 0 956103 -16.672479 -16.672479 -0.00015442433 0.00019704838 -0.00055307345 -0.00010724792 -16.672479 0 Loop time of 0.472505 on 1 procs for 284 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 = -16.6720309572 -16.672479405 -16.672479405 Force two-norm initial, final = 0.106273 1.60533e-06 Force max component initial, final = 0.0986737 5.35645e-07 Final line search alpha, max atom move = 1 5.35645e-07 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38818 | 0.38818 | 0.38818 | 0.0 | 82.15 Neigh | 0.018059 | 0.018059 | 0.018059 | 0.0 | 3.82 Comm | 0.01664 | 0.01664 | 0.01664 | 0.0 | 3.52 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.06 Other | | 0.04929 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 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 : 956103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956103 -16.679702 -16.679702 -62.417879 25.815789 -26.475445 -186.59398 -16.679702 0 956200 -16.680267 -16.680267 -0.91940295 -4.7238125 -0.4100845 2.3756882 -16.680267 0 956300 -16.680272 -16.680272 -1.2377772 0.40826863 -2.029184 -2.0924164 -16.680272 0 956400 -16.680273 -16.680273 0.67673255 -0.022308937 0.6848195 1.3676871 -16.680273 0 956500 -16.680273 -16.680273 -0.30167452 -0.26565929 -0.26779503 -0.37156923 -16.680273 0 956600 -16.680273 -16.680273 -0.023540459 0.0041587792 -0.027308943 -0.047471214 -16.680273 0 956700 -16.680273 -16.680273 0.0051921653 0.0062152042 0.0031718518 0.00618944 -16.680273 0 956800 -16.680273 -16.680273 -0.0087655569 -0.0076230791 -0.012054675 -0.0066189171 -16.680273 0 956900 -16.680273 -16.680273 -2.4116252e-06 -6.1384371e-06 -1.2197359e-05 1.110092e-05 -16.680273 0 957000 -16.680273 -16.680273 -3.2578716e-08 -2.2853224e-08 1.0778588e-08 -8.5661511e-08 -16.680273 0 957043 -16.680273 -16.680273 -1.4441095e-09 -1.8362115e-09 -1.9351403e-09 -5.6097669e-10 -16.680273 0 Loop time of 1.53289 on 1 procs for 940 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 = -16.6797016688 -16.6802726948 -16.6802726948 Force two-norm initial, final = 0.118721 2.20448e-12 Force max component initial, final = 0.109983 1.14027e-12 Final line search alpha, max atom move = 1 1.14027e-12 Iterations, force evaluations = 940 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3101 | 1.3101 | 1.3101 | 0.0 | 85.47 Neigh | 0.012562 | 0.012562 | 0.012562 | 0.0 | 0.82 Comm | 0.061908 | 0.061908 | 0.061908 | 0.0 | 4.04 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.00095391 | 0.00095391 | 0.00095391 | 0.0 | 0.06 Other | | 0.1472 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63018 ave 63018 max 63018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63018 Ave neighs/atom = 543.259 Neighbor list builds = 13 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 : 957043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957043 -16.687921 -16.687921 -66.240881 27.023604 -30.36476 -195.38149 -16.687921 0 957100 -16.688535 -16.688535 -4.8171552 -6.0480571 -4.4844552 -3.9189533 -16.688535 0 957200 -16.688551 -16.688551 -0.064143466 -0.11687808 -0.13648486 0.060932539 -16.688551 0 957300 -16.688552 -16.688552 -0.0016469391 -0.0046745704 -0.0026215582 0.0023553112 -16.688552 0 957347 -16.688552 -16.688552 0.0041001745 0.0023608761 0.0058360739 0.0041035735 -16.688552 0 Loop time of 0.515249 on 1 procs for 304 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 = -16.6879206284 -16.6885515585 -16.6885515585 Force two-norm initial, final = 0.124555 4.44124e-06 Force max component initial, final = 0.115121 3.43767e-06 Final line search alpha, max atom move = 1 3.43767e-06 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42478 | 0.42478 | 0.42478 | 0.0 | 82.44 Neigh | 0.022206 | 0.022206 | 0.022206 | 0.0 | 4.31 Comm | 0.018185 | 0.018185 | 0.018185 | 0.0 | 3.53 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.06 Other | | 0.04967 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63098 ave 63098 max 63098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63098 Ave neighs/atom = 543.948 Neighbor list builds = 21 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 : 957347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957347 -16.69591 -16.69591 -62.316119 28.98413 -31.713642 -184.21885 -16.69591 0 957400 -16.696461 -16.696461 8.9507732 13.147258 5.3454746 8.3595873 -16.696461 0 957500 -16.696482 -16.696482 -0.43723754 -1.2374144 -0.32862983 0.2543316 -16.696482 0 957600 -16.696482 -16.696482 0.23149666 0.14308782 -0.22140575 0.77280791 -16.696482 0 957700 -16.696482 -16.696482 0.93050881 1.1222943 0.83602516 0.83320698 -16.696482 0 957800 -16.696482 -16.696482 -7.6262135e-05 0.00048794958 -0.00087758421 0.00016084823 -16.696482 0 957900 -16.696482 -16.696482 -2.6355672e-06 6.112377e-06 -1.5380533e-05 1.3614546e-06 -16.696482 0 958000 -16.696482 -16.696482 -2.3700594e-09 -3.8383062e-08 2.407493e-08 7.1979533e-09 -16.696482 0 958043 -16.696482 -16.696482 3.8983841e-09 -9.9905478e-09 -4.6319615e-09 2.6317661e-08 -16.696482 0 Loop time of 1.16589 on 1 procs for 696 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 = -16.6959097188 -16.6964820837 -16.6964820837 Force two-norm initial, final = 0.11815 1.732e-11 Force max component initial, final = 0.108504 1.5502e-11 Final line search alpha, max atom move = 1 1.5502e-11 Iterations, force evaluations = 696 1391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98158 | 0.98158 | 0.98158 | 0.0 | 84.19 Neigh | 0.02244 | 0.02244 | 0.02244 | 0.0 | 1.92 Comm | 0.039873 | 0.039873 | 0.039873 | 0.0 | 3.42 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.07 Other | | 0.121 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 Neighbor list builds = 21 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 : 958043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958043 -16.702474 -16.702474 -51.24605 28.076966 -31.368154 -150.44696 -16.702474 0 958100 -16.702842 -16.702842 1.3701338 -6.2140076 3.8045183 6.5198908 -16.702842 0 958200 -16.702849 -16.702849 -0.1968786 -0.88452369 0.35015358 -0.056265672 -16.702849 0 958300 -16.702849 -16.702849 0.21649017 0.18558101 0.19151255 0.27237696 -16.702849 0 958400 -16.702849 -16.702849 -0.028347662 -0.022848488 -0.02416488 -0.038029619 -16.702849 0 958500 -16.702849 -16.702849 3.2851578e-05 0.00017194934 -0.00037670312 0.00030330852 -16.702849 0 958600 -16.702849 -16.702849 -3.7833408e-08 -4.950098e-08 -1.9177696e-08 -4.4821547e-08 -16.702849 0 958634 -16.702849 -16.702849 -5.2063871e-11 -5.2358006e-10 1.5857273e-10 2.0881572e-10 -16.702849 0 Loop time of 1.01012 on 1 procs for 591 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 = -16.7024743222 -16.7028490184 -16.7028490184 Force two-norm initial, final = 0.0973865 7.76165e-13 Force max component initial, final = 0.0885826 3.08148e-13 Final line search alpha, max atom move = 1 3.08148e-13 Iterations, force evaluations = 591 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85573 | 0.85573 | 0.85573 | 0.0 | 84.72 Neigh | 0.0062752 | 0.0062752 | 0.0062752 | 0.0 | 0.62 Comm | 0.034307 | 0.034307 | 0.034307 | 0.0 | 3.40 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.06 Other | | 0.1131 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63114 ave 63114 max 63114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63114 Ave neighs/atom = 544.086 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 : 958634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958634 -16.706089 -16.706089 -27.077725 26.959188 -27.938884 -80.253479 -16.706089 0 958700 -16.706197 -16.706197 -0.61017459 -2.6384618 2.2191041 -1.4111661 -16.706197 0 958800 -16.706197 -16.706197 0.11935006 0.1958059 -0.076612891 0.23885719 -16.706197 0 958900 -16.706197 -16.706197 0.00014091036 6.9657895e-05 0.00068212339 -0.0003290502 -16.706197 0 959000 -16.706197 -16.706197 -2.7680808e-05 -1.3475901e-05 -4.9599312e-05 -1.9967212e-05 -16.706197 0 959100 -16.706197 -16.706197 -4.5923366e-07 -4.1073998e-07 -7.9554852e-08 -8.8740615e-07 -16.706197 0 959158 -16.706197 -16.706197 7.0860262e-10 -1.6409746e-08 3.126099e-09 1.5409455e-08 -16.706197 0 Loop time of 0.894985 on 1 procs for 524 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 = -16.7060891741 -16.7061974078 -16.7061974078 Force two-norm initial, final = 0.05529 1.45363e-11 Force max component initial, final = 0.0472403 9.65677e-12 Final line search alpha, max atom move = 1 9.65677e-12 Iterations, force evaluations = 524 1047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73588 | 0.73588 | 0.73588 | 0.0 | 82.22 Neigh | 0.022017 | 0.022017 | 0.022017 | 0.0 | 2.46 Comm | 0.040014 | 0.040014 | 0.040014 | 0.0 | 4.47 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.06 Other | | 0.0964 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 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 : 959158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959158 -16.705397 -16.705397 6.6816995 23.646934 -21.277466 17.67563 -16.705397 0 959200 -16.705403 -16.705403 0.40124952 -0.92297935 1.3024567 0.82427126 -16.705403 0 959300 -16.705403 -16.705403 0.0014474275 -0.00069487342 0.006538753 -0.001501597 -16.705403 0 959400 -16.705403 -16.705403 0.0021406592 0.0011746393 0.0029302271 0.0023171111 -16.705403 0 959493 -16.705403 -16.705403 0.00011947771 0.00091097853 -0.00053544261 -1.7102775e-05 -16.705403 0 Loop time of 0.535257 on 1 procs for 335 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 = -16.7053972936 -16.7054030574 -16.7054030574 Force two-norm initial, final = 0.0217592 6.35671e-07 Force max component initial, final = 0.0139176 5.36147e-07 Final line search alpha, max atom move = 1 5.36147e-07 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46013 | 0.46013 | 0.46013 | 0.0 | 85.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01875 | 0.01875 | 0.01875 | 0.0 | 3.50 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.06 Other | | 0.05596 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 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 : 959493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959493 -16.700092 -16.700092 44.36152 16.154537 -9.7451345 126.67516 -16.700092 0 959500 -16.700258 -16.700258 13.841788 4.8599472 13.805201 22.860216 -16.700258 0 959600 -16.700334 -16.700334 -1.1029829 -0.94800995 -0.92499657 -1.4359422 -16.700334 0 959700 -16.700334 -16.700334 0.41413452 0.86578042 -0.089667558 0.4662907 -16.700334 0 959800 -16.700334 -16.700334 0.060200141 0.24049697 0.050965845 -0.1108624 -16.700334 0 959900 -16.700334 -16.700334 0.036536945 0.078462815 -0.018935813 0.050083834 -16.700334 0 959997 -16.700334 -16.700334 -0.00025484063 0.00011397581 -0.00061818166 -0.00026031602 -16.700334 0 Loop time of 0.891955 on 1 procs for 504 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 = -16.7000923876 -16.7003341838 -16.7003341838 Force two-norm initial, final = 0.0802963 4.26838e-07 Force max component initial, final = 0.0745583 3.63932e-07 Final line search alpha, max atom move = 1 3.63932e-07 Iterations, force evaluations = 504 1007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74197 | 0.74197 | 0.74197 | 0.0 | 83.18 Neigh | 0.015081 | 0.015081 | 0.015081 | 0.0 | 1.69 Comm | 0.030912 | 0.030912 | 0.030912 | 0.0 | 3.47 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.06 Other | | 0.1033 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 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 : 959997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959997 -16.691262 -16.691262 76.733218 8.3866462 0.73793693 221.07507 -16.691262 0 960000 -16.691417 -16.691417 111.00163 32.662289 19.591925 280.75067 -16.691417 0 960100 -16.691954 -16.691954 -0.2690375 -1.5134901 1.7089943 -1.0026167 -16.691954 0 960200 -16.691955 -16.691955 0.47581475 0.10753456 0.0031822902 1.3167274 -16.691955 0 960300 -16.691955 -16.691955 -0.19552107 -0.019547872 -0.30029861 -0.26671671 -16.691955 0 960400 -16.691955 -16.691955 -0.11061178 -0.065655579 -0.17803907 -0.088140683 -16.691955 0 960500 -16.691955 -16.691955 0.00011948538 0.0001840391 -0.00020081449 0.00037523153 -16.691955 0 960564 -16.691955 -16.691955 3.45656e-05 3.8423748e-05 7.9238496e-05 -1.3965444e-05 -16.691955 0 Loop time of 0.945188 on 1 procs for 567 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 = -16.6912615882 -16.6919550379 -16.6919550379 Force two-norm initial, final = 0.138742 5.41132e-08 Force max component initial, final = 0.130147 4.66636e-08 Final line search alpha, max atom move = 1 4.66636e-08 Iterations, force evaluations = 567 1133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79007 | 0.79007 | 0.79007 | 0.0 | 83.59 Neigh | 0.018988 | 0.018988 | 0.018988 | 0.0 | 2.01 Comm | 0.033273 | 0.033273 | 0.033273 | 0.0 | 3.52 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.06 Other | | 0.1021 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 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 : 960564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960564 -16.680699 -16.680699 93.818937 -4.5080024 7.2685294 278.69628 -16.680699 0 960600 -16.681707 -16.681707 0.39637222 1.2465043 5.3904586 -5.4478463 -16.681707 0 960700 -16.681759 -16.681759 0.29770503 0.28248688 0.054361647 0.55626657 -16.681759 0 960800 -16.68176 -16.68176 -0.11316676 -0.19335555 -0.24998797 0.10384325 -16.68176 0 960900 -16.68176 -16.68176 -0.0098869415 0.040933117 -0.0055244056 -0.065069536 -16.68176 0 961000 -16.68176 -16.68176 0.00098692697 0.00089573166 0.00093520781 0.0011298414 -16.68176 0 961100 -16.68176 -16.68176 -5.2097875e-06 3.3944147e-06 -2.030334e-05 1.2795622e-06 -16.68176 0 961147 -16.68176 -16.68176 -7.953751e-07 -6.1834588e-07 1.2685435e-06 -3.0363229e-06 -16.68176 0 Loop time of 0.917729 on 1 procs for 583 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 = -16.6806989413 -16.681759529 -16.681759529 Force two-norm initial, final = 0.17481 2.59707e-09 Force max component initial, final = 0.164128 1.78798e-09 Final line search alpha, max atom move = 1 1.78798e-09 Iterations, force evaluations = 583 1165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75573 | 0.75573 | 0.75573 | 0.0 | 82.35 Neigh | 0.024301 | 0.024301 | 0.024301 | 0.0 | 2.65 Comm | 0.033677 | 0.033677 | 0.033677 | 0.0 | 3.67 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.06 Other | | 0.1033 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 Neighbor list builds = 23 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961147 -16.669868 -16.669868 101.98852 -9.1789805 11.249583 303.89496 -16.669868 0 961200 -16.671037 -16.671037 -0.62726418 -20.464915 27.492035 -8.9089121 -16.671037 0 961300 -16.671079 -16.671079 0.73010571 0.90696475 1.3148349 -0.03148253 -16.671079 0 961400 -16.671079 -16.671079 -0.61127543 -0.29166249 -0.92637104 -0.61579277 -16.671079 0 961500 -16.67108 -16.67108 0.036599661 0.072421721 0.026781038 0.010596224 -16.67108 0 961600 -16.67108 -16.67108 -0.0077764096 -0.0074247786 -0.0047322875 -0.011172163 -16.67108 0 961700 -16.67108 -16.67108 -9.7407451e-05 -8.0166641e-05 -8.4115979e-05 -0.00012793973 -16.67108 0 961800 -16.67108 -16.67108 -2.2173032e-07 5.2846968e-07 -8.1162421e-07 -3.8203643e-07 -16.67108 0 961900 -16.67108 -16.67108 1.2980457e-09 9.7444991e-10 2.2821119e-09 6.3757544e-10 -16.67108 0 961953 -16.67108 -16.67108 -1.210196e-09 -1.1876574e-09 -9.1281175e-10 -1.5301187e-09 -16.67108 0 Loop time of 1.21031 on 1 procs for 806 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6698682098 -16.671079564 -16.671079564 Force two-norm initial, final = 0.190378 1.42258e-12 Force max component initial, final = 0.179046 9.01447e-13 Final line search alpha, max atom move = 1 9.01447e-13 Iterations, force evaluations = 806 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0148 | 1.0148 | 1.0148 | 0.0 | 83.85 Neigh | 0.017448 | 0.017448 | 0.017448 | 0.0 | 1.44 Comm | 0.045692 | 0.045692 | 0.045692 | 0.0 | 3.78 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.06 Other | | 0.1314 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 Neighbor list builds = 15 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 : 961953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961953 -16.659676 -16.659676 98.225733 -15.449712 12.490072 297.63684 -16.659676 0 962000 -16.660785 -16.660785 1.382723 -6.0002938 0.39642162 9.7520411 -16.660785 0 962100 -16.660823 -16.660823 -0.06345707 0.18067597 -0.6482749 0.27722772 -16.660823 0 962200 -16.660824 -16.660824 -0.010690798 -0.32143476 0.13772413 0.15163824 -16.660824 0 962300 -16.660824 -16.660824 -0.010407958 -0.13997897 -0.0063690195 0.11512411 -16.660824 0 962400 -16.660824 -16.660824 2.5948637e-05 0.00034445493 -0.00021256894 -5.4040079e-05 -16.660824 0 962423 -16.660824 -16.660824 -2.5520302e-05 0.00054345187 0.00034903425 -0.00096904702 -16.660824 0 Loop time of 0.713044 on 1 procs for 470 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 = -16.659676155 -16.6608236197 -16.6608236197 Force two-norm initial, final = 0.186494 6.88321e-07 Force max component initial, final = 0.175445 5.71191e-07 Final line search alpha, max atom move = 1 5.71191e-07 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58889 | 0.58889 | 0.58889 | 0.0 | 82.59 Neigh | 0.022745 | 0.022745 | 0.022745 | 0.0 | 3.19 Comm | 0.026703 | 0.026703 | 0.026703 | 0.0 | 3.74 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.07 Other | | 0.07411 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 Neighbor list builds = 19 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962423 -16.664916 -16.664916 -36.079377 -7.8581725 8.6475409 -109.0275 -16.664916 0 962500 -16.665098 -16.665098 -4.5210187 -2.7190416 -1.6971796 -9.1468348 -16.665098 0 962600 -16.6651 -16.6651 -0.063215503 -0.067728826 0.032426923 -0.15434461 -16.6651 0 962700 -16.6651 -16.6651 -0.0023154215 0.00184821 -0.0016869116 -0.007107563 -16.6651 0 962778 -16.6651 -16.6651 -2.3785784e-07 -2.0461709e-05 3.0767848e-05 -1.1019712e-05 -16.6651 0 Loop time of 0.538526 on 1 procs for 355 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 = -16.6649164928 -16.665100302 -16.665100302 Force two-norm initial, final = 0.0684669 3.44141e-07 Force max component initial, final = 0.0642991 6.69396e-08 Final line search alpha, max atom move = 0.5 3.34698e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45492 | 0.45492 | 0.45492 | 0.0 | 84.48 Neigh | 0.0057604 | 0.0057604 | 0.0057604 | 0.0 | 1.07 Comm | 0.01986 | 0.01986 | 0.01986 | 0.0 | 3.69 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.06 Other | | 0.05758 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962778 -16.654941 -16.654941 89.288123 -19.385588 15.296971 271.95298 -16.654941 0 962800 -16.655779 -16.655779 14.851599 24.389222 5.9548505 14.210726 -16.655779 0 962900 -16.655885 -16.655885 -0.35200059 -0.50780559 -1.0331826 0.48498643 -16.655885 0 963000 -16.655885 -16.655885 -0.041131289 -0.11069381 -0.054622796 0.041922744 -16.655885 0 963100 -16.655885 -16.655885 -0.0012505072 -0.0010656405 -0.00011503375 -0.0025708474 -16.655885 0 963200 -16.655885 -16.655885 2.4807262e-05 -9.1894202e-05 5.9448597e-05 0.00010686739 -16.655885 0 963300 -16.655885 -16.655885 8.5416685e-07 9.3763547e-07 5.173981e-07 1.107467e-06 -16.655885 0 963302 -16.655885 -16.655885 -9.6611329e-08 2.7657464e-07 4.0448735e-07 -9.7089597e-07 -16.655885 0 Loop time of 0.784828 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 = -16.6549406306 -16.6558854697 -16.6558854697 Force two-norm initial, final = 0.170399 7.04931e-10 Force max component initial, final = 0.160351 5.72447e-10 Final line search alpha, max atom move = 1 5.72447e-10 Iterations, force evaluations = 524 1047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65951 | 0.65951 | 0.65951 | 0.0 | 84.03 Neigh | 0.011707 | 0.011707 | 0.011707 | 0.0 | 1.49 Comm | 0.029417 | 0.029417 | 0.029417 | 0.0 | 3.75 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.07 Other | | 0.08347 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 Neighbor list builds = 11 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 : 963302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963302 -16.647076 -16.647076 77.421713 -20.003489 14.296985 237.97164 -16.647076 0 963400 -16.647814 -16.647814 0.51170552 -0.54839617 3.3359017 -1.252389 -16.647814 0 963500 -16.647815 -16.647815 0.048610442 0.29396192 0.077373728 -0.22550432 -16.647815 0 963600 -16.647815 -16.647815 0.033575194 -0.10130249 0.036145663 0.16588241 -16.647815 0 963700 -16.647815 -16.647815 -0.13417056 -0.13466454 -0.13225917 -0.13558796 -16.647815 0 963800 -16.647815 -16.647815 -0.0063481191 -0.020770596 -0.011357586 0.013083825 -16.647815 0 963900 -16.647815 -16.647815 0.007756487 0.0063351191 0.0014000989 0.015534243 -16.647815 0 964000 -16.647815 -16.647815 0.0083853355 0.013439029 0.012318869 -0.00060189142 -16.647815 0 964100 -16.647815 -16.647815 -0.0051028115 -0.0016677007 -0.012915642 -0.00072509185 -16.647815 0 964168 -16.647815 -16.647815 -0.00031549659 -0.0034638881 0.0043060025 -0.0017886041 -16.647815 0 Loop time of 1.30914 on 1 procs for 866 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6470756088 -16.6478149109 -16.6478149109 Force two-norm initial, final = 0.149354 3.7198e-06 Force max component initial, final = 0.140379 2.54102e-06 Final line search alpha, max atom move = 1 2.54102e-06 Iterations, force evaluations = 866 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0954 | 1.0954 | 1.0954 | 0.0 | 83.67 Neigh | 0.023543 | 0.023543 | 0.023543 | 0.0 | 1.80 Comm | 0.04916 | 0.04916 | 0.04916 | 0.0 | 3.76 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.01 Modify | 0.00090837 | 0.00090837 | 0.00090837 | 0.0 | 0.07 Other | | 0.14 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 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 : 964168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964168 -16.640498 -16.640498 65.783878 -18.837207 11.868608 204.32023 -16.640498 0 964200 -16.640994 -16.640994 5.1081058 -1.0452856 2.4165986 13.953004 -16.640994 0 964300 -16.641035 -16.641035 -0.5356291 -0.62663568 -0.39687863 -0.58337298 -16.641035 0 964400 -16.641035 -16.641035 0.20010129 -0.049516066 -0.089816389 0.73963634 -16.641035 0 964500 -16.641035 -16.641035 0.061714641 0.29147886 0.15025565 -0.25659059 -16.641035 0 964600 -16.641035 -16.641035 -0.0036076945 0.0055682799 -0.0030854209 -0.013305943 -16.641035 0 964700 -16.641035 -16.641035 -1.7418798e-05 -1.969238e-05 -8.6341673e-06 -2.3929846e-05 -16.641035 0 964800 -16.641035 -16.641035 -4.0698238e-07 -4.4470471e-07 -6.2167614e-07 -1.5456628e-07 -16.641035 0 964900 -16.641035 -16.641035 -8.1764021e-09 3.0297542e-08 -2.1255875e-08 -3.3570873e-08 -16.641035 0 964932 -16.641035 -16.641035 -3.0106019e-10 -3.0751174e-10 -1.4976304e-11 -5.8069252e-10 -16.641035 0 Loop time of 1.16357 on 1 procs for 764 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6404979437 -16.6410353087 -16.6410353087 Force two-norm initial, final = 0.128056 6.07282e-13 Force max component initial, final = 0.120578 3.42686e-13 Final line search alpha, max atom move = 1 3.42686e-13 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97895 | 0.97895 | 0.97895 | 0.0 | 84.13 Neigh | 0.013664 | 0.013664 | 0.013664 | 0.0 | 1.17 Comm | 0.043737 | 0.043737 | 0.043737 | 0.0 | 3.76 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.07 Other | | 0.1262 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964932 -16.635218 -16.635218 52.279398 -15.99712 9.2892913 163.54602 -16.635218 0 965000 -16.635568 -16.635568 -2.9099825 -6.5831459 -0.62239643 -1.5244053 -16.635568 0 965100 -16.63557 -16.63557 0.040871352 0.038395903 0.063229508 0.020988646 -16.63557 0 965200 -16.63557 -16.63557 0.0019424656 0.0040369671 0.0029016428 -0.001111213 -16.63557 0 965287 -16.63557 -16.63557 -2.4722559e-07 -1.7047563e-06 1.8327098e-06 -8.6963028e-07 -16.63557 0 Loop time of 0.536706 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6352178506 -16.6355704465 -16.6355704465 Force two-norm initial, final = 0.102578 5.32076e-08 Force max component initial, final = 0.0965499 1.24162e-08 Final line search alpha, max atom move = 0.5 6.2081e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44749 | 0.44749 | 0.44749 | 0.0 | 83.38 Neigh | 0.011414 | 0.011414 | 0.011414 | 0.0 | 2.13 Comm | 0.02024 | 0.02024 | 0.02024 | 0.0 | 3.77 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.07 Other | | 0.0571 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62898 ave 62898 max 62898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62898 Ave neighs/atom = 542.224 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965287 -16.631211 -16.631211 39.525583 -12.513299 6.8173071 124.27274 -16.631211 0 965300 -16.631378 -16.631378 27.348606 38.318564 21.50055 22.226703 -16.631378 0 965400 -16.631417 -16.631417 -0.25358471 -0.20357283 -0.22570852 -0.33147277 -16.631417 0 965500 -16.631417 -16.631417 -0.0067766244 -0.010994319 0.0063374866 -0.015673041 -16.631417 0 965600 -16.631417 -16.631417 -0.00044543833 -0.00058840742 -0.0008815363 0.00013362873 -16.631417 0 965650 -16.631417 -16.631417 -8.887023e-06 -1.2878012e-05 -1.0753864e-05 -3.0291928e-06 -16.631417 0 Loop time of 0.546933 on 1 procs for 363 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 = -16.6312106309 -16.631416682 -16.631416682 Force two-norm initial, final = 0.0779215 7.44967e-08 Force max component initial, final = 0.0733865 1.41069e-08 Final line search alpha, max atom move = 0.5 7.05345e-09 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45924 | 0.45924 | 0.45924 | 0.0 | 83.97 Neigh | 0.0079379 | 0.0079379 | 0.0079379 | 0.0 | 1.45 Comm | 0.020575 | 0.020575 | 0.020575 | 0.0 | 3.76 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.07 Other | | 0.05871 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965650 -16.628454 -16.628454 26.37697 -10.550842 4.6310216 85.05073 -16.628454 0 965700 -16.628551 -16.628551 0.11167531 0.10309248 0.50959922 -0.27766578 -16.628551 0 965800 -16.628552 -16.628552 0.13132953 0.019299114 0.3217348 0.052954682 -16.628552 0 965900 -16.628552 -16.628552 -0.033002311 0.07865418 -0.055292366 -0.12236875 -16.628552 0 966000 -16.628552 -16.628552 -0.018752623 -0.0010365057 -0.023661863 -0.031559499 -16.628552 0 966100 -16.628552 -16.628552 0.0006224534 -0.00054899327 -0.001489702 0.0039060555 -16.628552 0 966200 -16.628552 -16.628552 0.00016528793 0.00049857241 0.00037826575 -0.00038097438 -16.628552 0 966300 -16.628552 -16.628552 -0.00023955467 -0.00033064572 -0.00034966999 -3.8348297e-05 -16.628552 0 966356 -16.628552 -16.628552 4.4026526e-08 1.1726761e-06 -3.2047889e-06 2.1641924e-06 -16.628552 0 Loop time of 1.0327 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6284542163 -16.6285524556 -16.6285524556 Force two-norm initial, final = 0.053448 4.05031e-08 Force max component initial, final = 0.0502363 8.13232e-09 Final line search alpha, max atom move = 0.5 4.06616e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87861 | 0.87861 | 0.87861 | 0.0 | 85.08 Neigh | 0.0041265 | 0.0041265 | 0.0041265 | 0.0 | 0.40 Comm | 0.03846 | 0.03846 | 0.03846 | 0.0 | 3.72 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.07 Other | | 0.1106 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 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 : 966356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966356 -16.626923 -16.626923 16.132383 -3.4803953 3.1487139 48.728831 -16.626923 0 966400 -16.626953 -16.626953 0.98936439 1.1861821 -2.1518944 3.9338055 -16.626953 0 966500 -16.626954 -16.626954 -0.15288992 0.28273094 -0.18034024 -0.56106047 -16.626954 0 966600 -16.626954 -16.626954 0.041164318 0.049341651 -0.071132553 0.14528386 -16.626954 0 966700 -16.626954 -16.626954 -0.0072984908 0.012228094 -0.0037045544 -0.030419012 -16.626954 0 966800 -16.626954 -16.626954 0.0037043595 0.0050076186 0.0051010484 0.0010044114 -16.626954 0 966900 -16.626954 -16.626954 1.5592036e-05 0.00041418187 -0.00050216975 0.00013476399 -16.626954 0 967000 -16.626954 -16.626954 -0.0001693408 -0.00017702971 -0.00037476211 4.3769415e-05 -16.626954 0 967062 -16.626954 -16.626954 7.3362023e-08 -1.7297767e-05 8.5424622e-06 8.9753908e-06 -16.626954 0 Loop time of 1.073 on 1 procs for 706 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6269226342 -16.6269542583 -16.6269542583 Force two-norm initial, final = 0.0304157 1.07691e-07 Force max component initial, final = 0.0287869 1.85822e-08 Final line search alpha, max atom move = 0.5 9.29109e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90788 | 0.90788 | 0.90788 | 0.0 | 84.61 Neigh | 0.0067558 | 0.0067558 | 0.0067558 | 0.0 | 0.63 Comm | 0.040508 | 0.040508 | 0.040508 | 0.0 | 3.78 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.07 Other | | 0.117 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 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 : 967062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967062 -16.626602 -16.626602 2.8198647 -1.3331176 0.39561261 9.3970992 -16.626602 0 967100 -16.626603 -16.626603 -0.91899808 -0.43597259 -0.97821765 -1.342804 -16.626603 0 967200 -16.626603 -16.626603 0.011646674 0.005473243 0.022004869 0.0074619088 -16.626603 0 967300 -16.626603 -16.626603 3.9926542e-05 1.5280309e-05 4.3138755e-05 6.1360561e-05 -16.626603 0 967400 -16.626603 -16.626603 1.3502108e-06 1.6137071e-06 9.0268587e-08 2.3466568e-06 -16.626603 0 967500 -16.626603 -16.626603 -1.1877088e-09 -1.2503786e-08 6.6929904e-09 2.2476694e-09 -16.626603 0 967570 -16.626603 -16.626603 -1.1228437e-08 -2.7679843e-09 -1.624117e-08 -1.4676157e-08 -16.626603 0 Loop time of 0.745673 on 1 procs for 508 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 = -16.6266018573 -16.6266032757 -16.6266032757 Force two-norm initial, final = 0.0059715 1.31211e-11 Force max component initial, final = 0.00555193 9.59565e-12 Final line search alpha, max atom move = 1 9.59565e-12 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63788 | 0.63788 | 0.63788 | 0.0 | 85.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027451 | 0.027451 | 0.027451 | 0.0 | 3.68 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.07 Other | | 0.0797 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 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 : 967570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967570 -16.627494 -16.627494 -7.448125 3.6850773 -0.93614643 -25.093306 -16.627494 0 967600 -16.627503 -16.627503 -0.27320617 0.50929319 -0.79827115 -0.53064055 -16.627503 0 967700 -16.627503 -16.627503 0.12845436 0.18255088 0.20554786 -0.002735652 -16.627503 0 967800 -16.627503 -16.627503 0.039117527 -0.0061596659 0.096418484 0.027093764 -16.627503 0 967900 -16.627503 -16.627503 0.00099275805 -0.0011104124 0.0018843629 0.0022043236 -16.627503 0 967930 -16.627503 -16.627503 1.7740827e-06 -0.00017487564 0.00015838308 2.1814804e-05 -16.627503 0 Loop time of 0.536528 on 1 procs for 360 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6274943388 -16.6275034787 -16.6275034787 Force two-norm initial, final = 0.015815 5.72351e-07 Force max component initial, final = 0.0148257 1.2596e-07 Final line search alpha, max atom move = 0.5 6.29801e-08 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45511 | 0.45511 | 0.45511 | 0.0 | 84.82 Neigh | 0.0039361 | 0.0039361 | 0.0039361 | 0.0 | 0.73 Comm | 0.019739 | 0.019739 | 0.019739 | 0.0 | 3.68 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.07 Other | | 0.05729 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967930 -16.629601 -16.629601 -19.021844 6.9706351 -3.3511685 -60.684997 -16.629601 0 968000 -16.629652 -16.629652 1.4907867 5.4674216 0.36905468 -1.3641162 -16.629652 0 968100 -16.629654 -16.629654 -0.062029664 -0.30810902 -0.23719637 0.3592164 -16.629654 0 968200 -16.629654 -16.629654 -0.027519436 -0.17550266 -0.1131812 0.20612556 -16.629654 0 968300 -16.629654 -16.629654 -0.050863524 0.017282585 -0.16238082 -0.007492335 -16.629654 0 968400 -16.629654 -16.629654 -0.0034288719 -0.003758586 -0.0033634744 -0.0031645553 -16.629654 0 968500 -16.629654 -16.629654 0.00043656179 0.00099478548 5.9559855e-05 0.00025534002 -16.629654 0 968600 -16.629654 -16.629654 -4.9522864e-05 -0.00011556136 -4.4471071e-05 1.1463836e-05 -16.629654 0 968700 -16.629654 -16.629654 -2.0388624e-06 -7.9633345e-06 -7.9801119e-06 9.8268592e-06 -16.629654 0 968800 -16.629654 -16.629654 2.3526443e-07 3.0470543e-07 2.521683e-07 1.4891957e-07 -16.629654 0 968900 -16.629654 -16.629654 3.5050847e-09 3.4529672e-09 6.1358656e-09 9.2642141e-10 -16.629654 0 968940 -16.629654 -16.629654 -6.0944998e-10 -2.4294598e-09 1.79527e-09 -1.1941602e-09 -16.629654 0 Loop time of 1.54998 on 1 procs for 1010 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.629600514 -16.629653877 -16.629653877 Force two-norm initial, final = 0.0380733 2.26554e-12 Force max component initial, final = 0.0358524 1.43512e-12 Final line search alpha, max atom move = 1 1.43512e-12 Iterations, force evaluations = 1010 2017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3128 | 1.3128 | 1.3128 | 0.0 | 84.70 Neigh | 0.0080752 | 0.0080752 | 0.0080752 | 0.0 | 0.52 Comm | 0.057714 | 0.057714 | 0.057714 | 0.0 | 3.72 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.02 Modify | 0.0010343 | 0.0010343 | 0.0010343 | 0.0 | 0.07 Other | | 0.1701 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 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 : 968940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968940 -16.632939 -16.632939 -29.910035 10.015941 -4.9779795 -94.768067 -16.632939 0 969000 -16.633068 -16.633068 0.57103884 1.6178833 2.0777922 -1.982559 -16.633068 0 969100 -16.633072 -16.633072 0.14481249 0.14308494 0.56264404 -0.27129152 -16.633072 0 969200 -16.633072 -16.633072 -0.0023861445 -0.014034285 0.019569109 -0.012693258 -16.633072 0 969295 -16.633072 -16.633072 1.2702733e-06 -1.7597833e-05 -2.5723167e-06 2.3980969e-05 -16.633072 0 Loop time of 0.538135 on 1 procs for 355 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 = -16.6329394932 -16.6330723565 -16.6330723565 Force two-norm initial, final = 0.0594098 4.94409e-07 Force max component initial, final = 0.0559818 9.76634e-08 Final line search alpha, max atom move = 0.5 4.88317e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45038 | 0.45038 | 0.45038 | 0.0 | 83.69 Neigh | 0.010081 | 0.010081 | 0.010081 | 0.0 | 1.87 Comm | 0.020095 | 0.020095 | 0.020095 | 0.0 | 3.73 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.07 Other | | 0.05714 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969295 -16.63754 -16.63754 -41.036095 11.920247 -7.1869692 -127.84156 -16.63754 0 969300 -16.637699 -16.637699 -36.202027 -13.003612 -16.389419 -79.21305 -16.637699 0 969400 -16.637787 -16.637787 -0.50261632 -0.39176432 -0.75597832 -0.36010633 -16.637787 0 969500 -16.637787 -16.637787 -0.54490734 -0.44338955 -0.44069908 -0.75063338 -16.637787 0 969600 -16.637787 -16.637787 -0.34881904 -0.33791525 -0.53746973 -0.17107214 -16.637787 0 969700 -16.637787 -16.637787 -0.10290265 -0.05368592 -0.084353812 -0.1706682 -16.637787 0 969800 -16.637787 -16.637787 5.1570824e-05 -0.00030894868 -0.00054900794 0.0010126691 -16.637787 0 969829 -16.637787 -16.637787 -5.0468047e-05 6.6959436e-05 -0.00022012111 1.7575364e-06 -16.637787 0 Loop time of 0.834117 on 1 procs for 534 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 = -16.6375400515 -16.6377869935 -16.6377869935 Force two-norm initial, final = 0.0800948 2.28367e-07 Force max component initial, final = 0.0755049 1.29976e-07 Final line search alpha, max atom move = 0.5 6.49879e-08 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69746 | 0.69746 | 0.69746 | 0.0 | 83.62 Neigh | 0.013775 | 0.013775 | 0.013775 | 0.0 | 1.65 Comm | 0.031558 | 0.031558 | 0.031558 | 0.0 | 3.78 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.07 Other | | 0.09061 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969829 -16.643427 -16.643427 -51.852377 14.471908 -9.7161349 -160.3129 -16.643427 0 969900 -16.643815 -16.643815 -0.52147426 2.0271457 -1.3815445 -2.210024 -16.643815 0 970000 -16.643821 -16.643821 0.051277459 0.110372 0.083568951 -0.04010857 -16.643821 0 970100 -16.643821 -16.643821 0.0036298677 -0.022116925 0.077899449 -0.04489292 -16.643821 0 970200 -16.643821 -16.643821 0.00038254005 0.00016496925 0.00062465983 0.00035799108 -16.643821 0 970300 -16.643821 -16.643821 8.672795e-05 0.00013201428 8.1502354e-05 4.6667217e-05 -16.643821 0 970328 -16.643821 -16.643821 -4.0469775e-05 -2.4135796e-05 -2.6782163e-05 -7.0491367e-05 -16.643821 0 Loop time of 0.793859 on 1 procs for 499 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6434269957 -16.643820622 -16.643820622 Force two-norm initial, final = 0.100421 4.68249e-08 Force max component initial, final = 0.0946583 4.16226e-08 Final line search alpha, max atom move = 1 4.16226e-08 Iterations, force evaluations = 499 997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65871 | 0.65871 | 0.65871 | 0.0 | 82.98 Neigh | 0.018579 | 0.018579 | 0.018579 | 0.0 | 2.34 Comm | 0.029997 | 0.029997 | 0.029997 | 0.0 | 3.78 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.07 Other | | 0.08589 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62867 ave 62867 max 62867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62867 Ave neighs/atom = 541.957 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 : 970328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970328 -16.650602 -16.650602 -61.896227 15.369537 -11.080954 -189.97727 -16.650602 0 970400 -16.651162 -16.651162 -4.6986435 -7.7067786 -7.067161 0.67800899 -16.651162 0 970500 -16.651167 -16.651167 -0.36644399 -0.62963282 -0.18769424 -0.28200493 -16.651167 0 970600 -16.651168 -16.651168 0.067248077 0.047817725 0.028388983 0.12553752 -16.651168 0 970700 -16.651168 -16.651168 -0.019958585 -0.0024626732 -0.022310402 -0.035102681 -16.651168 0 970800 -16.651168 -16.651168 -1.0601136e-05 -6.0027892e-06 -1.6778367e-05 -9.0222519e-06 -16.651168 0 970900 -16.651168 -16.651168 -1.418723e-08 -1.4808354e-08 -1.4461208e-08 -1.3292127e-08 -16.651168 0 970976 -16.651168 -16.651168 -3.1810946e-10 -5.4502777e-10 -9.6766217e-11 -3.1253441e-10 -16.651168 0 Loop time of 1.16797 on 1 procs for 648 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 = -16.6506021832 -16.6511675045 -16.6511675045 Force two-norm initial, final = 0.118954 4.93785e-13 Force max component initial, final = 0.112137 3.2157e-13 Final line search alpha, max atom move = 1 3.2157e-13 Iterations, force evaluations = 648 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98456 | 0.98456 | 0.98456 | 0.0 | 84.30 Neigh | 0.019605 | 0.019605 | 0.019605 | 0.0 | 1.68 Comm | 0.037396 | 0.037396 | 0.037396 | 0.0 | 3.20 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.06 Other | | 0.1256 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62876 ave 62876 max 62876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62876 Ave neighs/atom = 542.034 Neighbor list builds = 17 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 : 970976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970976 -16.659009 -16.659009 -69.996295 16.437111 -12.524122 -213.90187 -16.659009 0 971000 -16.659668 -16.659668 1.4707846 -33.944628 52.124041 -13.767059 -16.659668 0 971100 -16.659746 -16.659746 0.039214046 0.82379983 0.34938504 -1.0555427 -16.659746 0 971200 -16.659747 -16.659747 -0.19857327 0.12671277 -0.25805284 -0.46437973 -16.659747 0 971300 -16.659747 -16.659747 -0.00026331658 -0.0098892081 0.0024188506 0.0066804077 -16.659747 0 971320 -16.659747 -16.659747 -0.0019479208 -0.0086160963 0.0096090427 -0.0068367088 -16.659747 0 Loop time of 0.571004 on 1 procs for 344 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 = -16.659008745 -16.6597469062 -16.6597469062 Force two-norm initial, final = 0.134075 9.35665e-06 Force max component initial, final = 0.12621 5.66756e-06 Final line search alpha, max atom move = 1 5.66756e-06 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47443 | 0.47443 | 0.47443 | 0.0 | 83.09 Neigh | 0.011192 | 0.011192 | 0.011192 | 0.0 | 1.96 Comm | 0.028097 | 0.028097 | 0.028097 | 0.0 | 4.92 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.06 Other | | 0.05684 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62916 ave 62916 max 62916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62916 Ave neighs/atom = 542.379 Neighbor list builds = 11 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 : 971320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971320 -16.668455 -16.668455 -77.490031 15.173034 -12.867998 -234.77513 -16.668455 0 971400 -16.669336 -16.669336 -6.3123359 -17.435306 4.9114329 -6.4131346 -16.669336 0 971500 -16.669349 -16.669349 -0.54490579 -1.4913709 -0.56156704 0.41822054 -16.669349 0 971600 -16.66935 -16.66935 -0.056497978 0.56868317 -0.51447967 -0.22369743 -16.66935 0 971700 -16.66935 -16.66935 -0.057880579 -0.025917246 0.011848164 -0.15957266 -16.66935 0 971800 -16.66935 -16.66935 0.00064190134 0.00076676973 0.00022400174 0.00093493255 -16.66935 0 971900 -16.66935 -16.66935 -5.8002656e-06 -3.3326462e-05 3.1813646e-05 -1.5887981e-05 -16.66935 0 971986 -16.66935 -16.66935 -5.7645098e-07 -3.8587685e-07 -2.2050898e-07 -1.1229671e-06 -16.66935 0 Loop time of 1.16905 on 1 procs for 666 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 = -16.6684547351 -16.6693500536 -16.6693500536 Force two-norm initial, final = 0.146987 7.44205e-10 Force max component initial, final = 0.138466 6.62335e-10 Final line search alpha, max atom move = 1 6.62335e-10 Iterations, force evaluations = 666 1331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96787 | 0.96787 | 0.96787 | 0.0 | 82.79 Neigh | 0.022734 | 0.022734 | 0.022734 | 0.0 | 1.94 Comm | 0.048464 | 0.048464 | 0.048464 | 0.0 | 4.15 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.06 Other | | 0.1291 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 971986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971986 -16.678548 -16.678548 -78.752077 13.955427 -12.139276 -238.07238 -16.678548 0 972000 -16.679347 -16.679347 -18.681058 -69.032051 9.4071263 3.5817496 -16.679347 0 972100 -16.679508 -16.679508 -1.3207205 -3.4242187 -0.10786407 -0.43007883 -16.679508 0 972200 -16.679512 -16.679512 0.68768707 1.6447328 0.51784107 -0.099512625 -16.679512 0 972300 -16.679512 -16.679512 -0.51390992 -0.71169831 -0.55470091 -0.27533055 -16.679512 0 972400 -16.679512 -16.679512 -0.07863481 0.071128839 -0.19469696 -0.11233631 -16.679512 0 972500 -16.679512 -16.679512 -0.00085080322 -0.0047922595 0.0012200293 0.0010198206 -16.679512 0 972600 -16.679512 -16.679512 -5.7396317e-05 -1.0914641e-05 -7.8116683e-05 -8.3157628e-05 -16.679512 0 972632 -16.679512 -16.679512 -3.7830953e-05 -9.9698172e-06 -6.435513e-05 -3.9167911e-05 -16.679512 0 Loop time of 1.141 on 1 procs for 646 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 = -16.6785482746 -16.6795124815 -16.6795124815 Force two-norm initial, final = 0.14938 4.54412e-08 Force max component initial, final = 0.140346 3.79225e-08 Final line search alpha, max atom move = 1 3.79225e-08 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95337 | 0.95337 | 0.95337 | 0.0 | 83.56 Neigh | 0.030087 | 0.030087 | 0.030087 | 0.0 | 2.64 Comm | 0.047522 | 0.047522 | 0.047522 | 0.0 | 4.16 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.06 Other | | 0.1092 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 Neighbor list builds = 25 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 : 972632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972632 -16.688532 -16.688532 -76.251445 9.3140722 -9.5512934 -228.51711 -16.688532 0 972700 -16.689415 -16.689415 -3.0759304 -1.5734908 -6.3359197 -1.3183807 -16.689415 0 972800 -16.689426 -16.689426 -1.7108108 -1.1157378 -0.91693922 -3.0997553 -16.689426 0 972900 -16.689426 -16.689426 -0.0029299566 -0.054203779 0.061241647 -0.015827737 -16.689426 0 973000 -16.689426 -16.689426 0.00033132395 9.431665e-05 0.00038457304 0.00051508216 -16.689426 0 973100 -16.689426 -16.689426 6.8434826e-07 7.0000455e-07 1.163966e-07 1.2366436e-06 -16.689426 0 973135 -16.689426 -16.689426 -5.5870537e-08 7.3391301e-08 -2.9805039e-07 5.7047481e-08 -16.689426 0 Loop time of 0.889652 on 1 procs for 503 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6885316741 -16.6894262059 -16.6894262059 Force two-norm initial, final = 0.143324 1.88439e-10 Force max component initial, final = 0.134649 1.75555e-10 Final line search alpha, max atom move = 1 1.75555e-10 Iterations, force evaluations = 503 1005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72902 | 0.72902 | 0.72902 | 0.0 | 81.94 Neigh | 0.02393 | 0.02393 | 0.02393 | 0.0 | 2.69 Comm | 0.040892 | 0.040892 | 0.040892 | 0.0 | 4.60 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.06 Other | | 0.09517 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 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 : 973135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973135 -16.697207 -16.697207 -67.264903 1.5582912 -7.1697918 -196.18321 -16.697207 0 973200 -16.69784 -16.69784 -5.0779198 -10.828144 0.18467086 -4.5902862 -16.69784 0 973300 -16.697852 -16.697852 0.029809437 0.3235779 -0.044533972 -0.18961562 -16.697852 0 973400 -16.697852 -16.697852 3.2514294e-05 0.0010375635 -0.00042022851 -0.00051979215 -16.697852 0 973422 -16.697852 -16.697852 0.00015045226 -0.0039972384 0.0016040296 0.0028445656 -16.697852 0 Loop time of 0.54623 on 1 procs for 287 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6972070271 -16.6978519179 -16.6978519179 Force two-norm initial, final = 0.122848 3.05092e-06 Force max component initial, final = 0.115547 2.35315e-06 Final line search alpha, max atom move = 1 2.35315e-06 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42284 | 0.42284 | 0.42284 | 0.0 | 77.41 Neigh | 0.036296 | 0.036296 | 0.036296 | 0.0 | 6.64 Comm | 0.037459 | 0.037459 | 0.037459 | 0.0 | 6.86 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.05 Other | | 0.04926 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 Neighbor list builds = 21 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 : 973422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973422 -16.70304 -16.70304 -43.390116 -4.3696841 0.65484873 -126.45551 -16.70304 0 973500 -16.703307 -16.703307 -0.081034786 1.1990208 -0.036190712 -1.4059345 -16.703307 0 973600 -16.703308 -16.703308 0.010395439 0.0050314833 0.016040122 0.010114713 -16.703308 0 973700 -16.703308 -16.703308 9.2748712e-05 -0.0001870284 0.00030809913 0.00015717541 -16.703308 0 973777 -16.703308 -16.703308 2.9081688e-09 -1.3459234e-08 4.1037237e-08 -1.8853496e-08 -16.703308 0 Loop time of 0.628872 on 1 procs for 355 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7030396765 -16.7033081584 -16.7033081584 Force two-norm initial, final = 0.0793703 1.48065e-09 Force max component initial, final = 0.0744523 3.02304e-10 Final line search alpha, max atom move = 0.5 1.51152e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52032 | 0.52032 | 0.52032 | 0.0 | 82.74 Neigh | 0.019378 | 0.019378 | 0.019378 | 0.0 | 3.08 Comm | 0.020732 | 0.020732 | 0.020732 | 0.0 | 3.30 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.06 Other | | 0.06799 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63210 ave 63210 max 63210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63210 Ave neighs/atom = 544.914 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 : 973777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973777 -16.704632 -16.704632 -11.48117 -12.985006 10.055386 -31.513889 -16.704632 0 973800 -16.704646 -16.704646 -6.3930085 -10.472025 -3.5238795 -5.1831207 -16.704646 0 973900 -16.704648 -16.704648 0.064927081 0.50513824 -0.41903467 0.10867767 -16.704648 0 974000 -16.704648 -16.704648 0.025149158 0.04898562 -0.11692933 0.14339118 -16.704648 0 974100 -16.704648 -16.704648 0.0027049676 -0.0033239611 0.0036438149 0.007795049 -16.704648 0 974200 -16.704648 -16.704648 0.00016287198 0.00031975263 0.00028164298 -0.00011277968 -16.704648 0 974300 -16.704648 -16.704648 -4.4706696e-05 -9.6395006e-05 -2.9882368e-05 -7.8427134e-06 -16.704648 0 974393 -16.704648 -16.704648 3.0850685e-07 4.1584804e-07 -1.2227019e-08 5.2189953e-07 -16.704648 0 Loop time of 1.01551 on 1 procs for 616 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 = -16.7046317864 -16.704648022 -16.704648022 Force two-norm initial, final = 0.0220208 4.44043e-10 Force max component initial, final = 0.0185501 3.0721e-10 Final line search alpha, max atom move = 1 3.0721e-10 Iterations, force evaluations = 616 1231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8672 | 0.8672 | 0.8672 | 0.0 | 85.40 Neigh | 0.0046346 | 0.0046346 | 0.0046346 | 0.0 | 0.46 Comm | 0.034499 | 0.034499 | 0.034499 | 0.0 | 3.40 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.06 Other | | 0.1084 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63202 ave 63202 max 63202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63202 Ave neighs/atom = 544.845 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 : 974393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974393 -16.701642 -16.701642 23.142134 -22.498042 20.017312 71.907133 -16.701642 0 974400 -16.7017 -16.7017 -3.8795689 1.1357591 -8.9693012 -3.8051646 -16.7017 0 974500 -16.701725 -16.701725 -0.29693428 -0.59171093 -0.47714086 0.17804896 -16.701725 0 974600 -16.701725 -16.701725 -0.032003707 -0.16919198 -0.018995114 0.092175979 -16.701725 0 974700 -16.701725 -16.701725 -0.023403473 -0.019154493 -0.025131228 -0.025924698 -16.701725 0 974750 -16.701725 -16.701725 2.796102e-05 0.0020003324 0.0019156708 -0.0038321201 -16.701725 0 Loop time of 0.623 on 1 procs for 357 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 = -16.7016424944 -16.7017251248 -16.7017251248 Force two-norm initial, final = 0.0485659 4.18614e-06 Force max component initial, final = 0.0423245 2.2555e-06 Final line search alpha, max atom move = 1 2.2555e-06 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52504 | 0.52504 | 0.52504 | 0.0 | 84.28 Neigh | 0.0069041 | 0.0069041 | 0.0069041 | 0.0 | 1.11 Comm | 0.020489 | 0.020489 | 0.020489 | 0.0 | 3.29 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.06 Other | | 0.07012 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 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 : 974750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974750 -16.695109 -16.695109 54.825564 -25.769357 28.436153 161.80989 -16.695109 0 974800 -16.695482 -16.695482 -2.2820593 0.64858067 -9.0355164 1.5407578 -16.695482 0 974900 -16.695493 -16.695493 -0.149415 -0.81062415 -0.79335941 1.1557386 -16.695493 0 975000 -16.695494 -16.695494 0.46354317 -0.017105003 0.63184441 0.77589012 -16.695494 0 975100 -16.695494 -16.695494 -0.07259597 -0.12778054 -0.1289541 0.038946722 -16.695494 0 975200 -16.695494 -16.695494 0.020387455 -0.024409089 0.073959328 0.011612126 -16.695494 0 975300 -16.695494 -16.695494 0.0006085713 0.00036046916 0.00030817592 0.0011570688 -16.695494 0 975400 -16.695494 -16.695494 0.00027110201 0.00034485741 0.00068740352 -0.0002189549 -16.695494 0 975456 -16.695494 -16.695494 -4.5750372e-09 3.5878902e-07 -2.210043e-07 -1.5150984e-07 -16.695494 0 Loop time of 1.23475 on 1 procs for 706 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6951089329 -16.6954936318 -16.6954936318 Force two-norm initial, final = 0.104011 1.05803e-09 Force max component initial, final = 0.0952519 2.60438e-10 Final line search alpha, max atom move = 0.5 1.30219e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0476 | 1.0476 | 1.0476 | 0.0 | 84.84 Neigh | 0.0096366 | 0.0096366 | 0.0096366 | 0.0 | 0.78 Comm | 0.039926 | 0.039926 | 0.039926 | 0.0 | 3.23 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.06 Other | | 0.1366 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975456 -16.686718 -16.686718 74.116612 -28.153515 31.393416 219.10993 -16.686718 0 975500 -16.687361 -16.687361 2.9781065 0.19190921 1.6527211 7.0896892 -16.687361 0 975600 -16.687384 -16.687384 -0.62920538 0.18395564 -1.1250475 -0.94652426 -16.687384 0 975700 -16.687386 -16.687386 -0.10964809 0.22750535 -0.54834058 -0.0081090301 -16.687386 0 975800 -16.687386 -16.687386 0.055710528 0.076530842 -0.031153063 0.12175381 -16.687386 0 975900 -16.687386 -16.687386 0.0079487954 0.0060652059 0.011491311 0.006289869 -16.687386 0 976000 -16.687386 -16.687386 0.0022769633 0.0032576107 0.0017596047 0.0018136744 -16.687386 0 976100 -16.687386 -16.687386 0.00020921857 0.00023892529 2.2675015e-05 0.0003660554 -16.687386 0 976138 -16.687386 -16.687386 -5.6447003e-05 -5.3206858e-05 -6.2813959e-05 -5.3320194e-05 -16.687386 0 Loop time of 1.11048 on 1 procs for 682 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 = -16.6867183793 -16.6873859242 -16.6873859242 Force two-norm initial, final = 0.139477 6.55877e-08 Force max component initial, final = 0.129016 3.69958e-08 Final line search alpha, max atom move = 1 3.69958e-08 Iterations, force evaluations = 682 1363 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94043 | 0.94043 | 0.94043 | 0.0 | 84.69 Neigh | 0.021948 | 0.021948 | 0.021948 | 0.0 | 1.98 Comm | 0.044836 | 0.044836 | 0.044836 | 0.0 | 4.04 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.06 Other | | 0.1024 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63114 ave 63114 max 63114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63114 Ave neighs/atom = 544.086 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976138 -16.677934 -16.677934 78.837727 -31.345147 31.05564 236.80269 -16.677934 0 976200 -16.678697 -16.678697 -10.678561 -11.344721 -13.93276 -6.7582034 -16.678697 0 976300 -16.678706 -16.678706 -0.2337486 1.6319557 -1.033757 -1.2994445 -16.678706 0 976400 -16.678706 -16.678706 -0.027385186 -0.18537962 -0.01346056 0.11668462 -16.678706 0 976500 -16.678706 -16.678706 0.0031688347 0.0033595393 0.0030043426 0.0031426222 -16.678706 0 976600 -16.678706 -16.678706 0.00029715874 0.00086173575 -0.0013548626 0.0013846031 -16.678706 0 976700 -16.678706 -16.678706 -1.019115e-05 -0.00070462133 0.00024549329 0.00042855459 -16.678706 0 976800 -16.678706 -16.678706 -0.00030087824 -0.00071459296 0.00019545102 -0.00038349276 -16.678706 0 976817 -16.678706 -16.678706 -0.00015176364 -0.00079216285 0.00022170171 0.0001151702 -16.678706 0 Loop time of 1.14609 on 1 procs for 679 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 = -16.6779342869 -16.6787061824 -16.6787061824 Force two-norm initial, final = 0.150669 7.61362e-07 Force max component initial, final = 0.139483 4.66845e-07 Final line search alpha, max atom move = 1 4.66845e-07 Iterations, force evaluations = 679 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95679 | 0.95679 | 0.95679 | 0.0 | 83.48 Neigh | 0.023288 | 0.023288 | 0.023288 | 0.0 | 2.03 Comm | 0.038282 | 0.038282 | 0.038282 | 0.0 | 3.34 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.06 Other | | 0.1269 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976817 -16.669631 -16.669631 79.296139 -26.728523 28.642267 235.97467 -16.669631 0 976900 -16.670363 -16.670363 -1.6564115 -2.8490528 -0.43327318 -1.6869085 -16.670363 0 977000 -16.670367 -16.670367 -0.088291281 -1.0145741 0.70833899 0.041361281 -16.670367 0 977100 -16.670367 -16.670367 -0.34253453 -0.63882562 -0.10695839 -0.28181959 -16.670367 0 977200 -16.670367 -16.670367 -0.0026843688 -0.076020751 -0.029718982 0.097686626 -16.670367 0 977300 -16.670367 -16.670367 0.0014566453 0.00050638503 0.00096020375 0.002903347 -16.670367 0 977340 -16.670367 -16.670367 0.00073152688 0.0015112297 -0.0016941056 0.0023774566 -16.670367 0 Loop time of 0.863541 on 1 procs for 523 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6696314474 -16.6703672521 -16.6703672521 Force two-norm initial, final = 0.149267 1.99957e-06 Force max component initial, final = 0.139048 1.40085e-06 Final line search alpha, max atom move = 1 1.40085e-06 Iterations, force evaluations = 523 1045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70973 | 0.70973 | 0.70973 | 0.0 | 82.19 Neigh | 0.020444 | 0.020444 | 0.020444 | 0.0 | 2.37 Comm | 0.029413 | 0.029413 | 0.029413 | 0.0 | 3.41 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.07 Other | | 0.1033 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63058 ave 63058 max 63058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63058 Ave neighs/atom = 543.603 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977340 -16.662312 -16.662312 69.791868 -25.730663 24.697464 210.4088 -16.662312 0 977400 -16.662894 -16.662894 3.4932689 -12.500234 11.605705 11.374336 -16.662894 0 977500 -16.662906 -16.662906 -0.066560392 -0.10206076 -0.043821478 -0.053798941 -16.662906 0 977600 -16.662906 -16.662906 -0.027452515 -0.020763672 -0.030681608 -0.030912264 -16.662906 0 977700 -16.662906 -16.662906 0.0057432495 -0.001606815 0.012716137 0.0061204267 -16.662906 0 977800 -16.662906 -16.662906 0.00054434169 -0.0015025375 0.0017794873 0.0013560752 -16.662906 0 977900 -16.662906 -16.662906 0.00017748807 5.4827132e-05 0.00027944504 0.00019819205 -16.662906 0 978000 -16.662906 -16.662906 4.6972419e-06 -6.2416425e-06 1.4332821e-05 6.0005468e-06 -16.662906 0 978053 -16.662906 -16.662906 -3.0103545e-10 3.9665189e-08 -1.0904231e-07 6.8474018e-08 -16.662906 0 Loop time of 1.27433 on 1 procs for 713 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 = -16.6623122398 -16.6629064757 -16.6629064757 Force two-norm initial, final = 0.133246 3.50175e-09 Force max component initial, final = 0.124032 7.54881e-10 Final line search alpha, max atom move = 0.5 3.7744e-10 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0591 | 1.0591 | 1.0591 | 0.0 | 83.11 Neigh | 0.026312 | 0.026312 | 0.026312 | 0.0 | 2.06 Comm | 0.042672 | 0.042672 | 0.042672 | 0.0 | 3.35 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.06 Other | | 0.1453 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62978 ave 62978 max 62978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62978 Ave neighs/atom = 542.914 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 : 978053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978053 -16.656168 -16.656168 59.252233 -21.645748 20.165996 179.23645 -16.656168 0 978100 -16.656585 -16.656585 -15.565118 -20.920504 -10.454175 -15.320674 -16.656585 0 978200 -16.6566 -16.6566 0.17154477 0.04089251 -0.03686906 0.51061086 -16.6566 0 978300 -16.6566 -16.6566 0.031972855 -0.018427388 0.0083529931 0.10599296 -16.6566 0 978400 -16.6566 -16.6566 0.013670469 0.0086397636 0.022656932 0.0097147107 -16.6566 0 978500 -16.6566 -16.6566 -0.00015775634 -0.0025688197 0.0031990355 -0.0011034848 -16.6566 0 978600 -16.6566 -16.6566 -0.00015913117 -0.00011598284 -0.00026793209 -9.3478592e-05 -16.6566 0 978700 -16.6566 -16.6566 -0.00011212888 -9.4277693e-05 -7.7900655e-05 -0.00016420828 -16.6566 0 978759 -16.6566 -16.6566 -1.0245393e-09 -3.8739196e-08 -1.3487116e-07 1.7053674e-07 -16.6566 0 Loop time of 1.23083 on 1 procs for 706 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6561684576 -16.6566000312 -16.6566000312 Force two-norm initial, final = 0.113338 2.05909e-09 Force max component initial, final = 0.105694 3.71107e-10 Final line search alpha, max atom move = 0.5 1.85554e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0279 | 1.0279 | 1.0279 | 0.0 | 83.51 Neigh | 0.014527 | 0.014527 | 0.014527 | 0.0 | 1.18 Comm | 0.042072 | 0.042072 | 0.042072 | 0.0 | 3.42 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.06 Other | | 0.1454 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62978 ave 62978 max 62978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62978 Ave neighs/atom = 542.914 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 : 978759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978759 -16.651298 -16.651298 47.134669 -17.389121 15.831874 142.96125 -16.651298 0 978800 -16.651565 -16.651565 0.60158721 1.2841333 -0.45242197 0.97305029 -16.651565 0 978900 -16.651575 -16.651575 -0.050282361 -0.018104016 0.27003586 -0.40277893 -16.651575 0 979000 -16.651575 -16.651575 -0.00020154105 -0.00022387587 0.0013135696 -0.0016943169 -16.651575 0 979075 -16.651575 -16.651575 1.1721859e-05 3.5220293e-05 1.6369689e-05 -1.6424403e-05 -16.651575 0 Loop time of 0.556611 on 1 procs for 316 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6512979154 -16.6515749849 -16.6515749849 Force two-norm initial, final = 0.0903532 7.36722e-08 Force max component initial, final = 0.0843292 2.07816e-08 Final line search alpha, max atom move = 1 2.07816e-08 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46278 | 0.46278 | 0.46278 | 0.0 | 83.14 Neigh | 0.012852 | 0.012852 | 0.012852 | 0.0 | 2.31 Comm | 0.017995 | 0.017995 | 0.017995 | 0.0 | 3.23 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.06 Other | | 0.06257 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63026 ave 63026 max 63026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63026 Ave neighs/atom = 543.328 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 : 979075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979075 -16.647718 -16.647718 34.366626 -13.294182 11.35372 105.04034 -16.647718 0 979100 -16.647859 -16.647859 -2.197769 -13.062866 18.770532 -12.300973 -16.647859 0 979200 -16.64787 -16.64787 -0.11792192 0.41601927 -1.3179252 0.54814019 -16.64787 0 979300 -16.64787 -16.64787 -0.10071123 -0.31847293 -0.09165022 0.10798947 -16.64787 0 979400 -16.64787 -16.64787 0.014924873 -0.0047663628 0.049263474 0.00027750721 -16.64787 0 979500 -16.64787 -16.64787 0.0078692787 0.0089084498 0.013067896 0.0016314898 -16.64787 0 979600 -16.64787 -16.64787 -2.1050223e-06 -7.8487275e-06 -3.4824686e-06 5.0161292e-06 -16.64787 0 979618 -16.64787 -16.64787 5.1872105e-07 8.7818166e-07 3.544243e-07 3.2355717e-07 -16.64787 0 Loop time of 0.890164 on 1 procs for 543 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 = -16.6477182054 -16.6478699974 -16.6478699974 Force two-norm initial, final = 0.0663753 6.52378e-10 Force max component initial, final = 0.0619765 5.18262e-10 Final line search alpha, max atom move = 1 5.18262e-10 Iterations, force evaluations = 543 1085 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76582 | 0.76582 | 0.76582 | 0.0 | 86.03 Neigh | 0.0058291 | 0.0058291 | 0.0058291 | 0.0 | 0.65 Comm | 0.030471 | 0.030471 | 0.030471 | 0.0 | 3.42 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.06 Other | | 0.0874 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 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 : 979618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979618 -16.645448 -16.645448 21.99855 -9.9270667 7.2350538 68.687664 -16.645448 0 979700 -16.645511 -16.645511 0.15835055 0.26139844 0.040855706 0.17279752 -16.645511 0 979800 -16.645511 -16.645511 -1.6364272e-05 0.0011724961 -0.00034546386 -0.00087612507 -16.645511 0 979884 -16.645511 -16.645511 8.4592718e-06 1.086602e-05 8.5893435e-06 5.9224521e-06 -16.645511 0 Loop time of 0.504607 on 1 procs for 266 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 = -16.6454483264 -16.6455111088 -16.6455111088 Force two-norm initial, final = 0.0433508 1.30056e-08 Force max component initial, final = 0.0405353 6.41339e-09 Final line search alpha, max atom move = 1 6.41339e-09 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41828 | 0.41828 | 0.41828 | 0.0 | 82.89 Neigh | 0.0038884 | 0.0038884 | 0.0038884 | 0.0 | 0.77 Comm | 0.034912 | 0.034912 | 0.034912 | 0.0 | 6.92 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.05 Other | | 0.04719 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979884 -16.644473 -16.644473 9.6447676 -2.8009996 2.5727186 29.162584 -16.644473 0 979900 -16.644483 -16.644483 1.4240717 -0.56755595 -2.5721252 7.4118963 -16.644483 0 980000 -16.644485 -16.644485 0.098349111 0.076113494 0.16925006 0.049683785 -16.644485 0 980100 -16.644485 -16.644485 0.00096103173 -0.0020986497 0.0052108563 -0.00022911139 -16.644485 0 980188 -16.644485 -16.644485 -0.00017508711 -0.00030281592 -2.2556254e-05 -0.00019988917 -16.644485 0 Loop time of 0.489425 on 1 procs for 304 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 = -16.6444727085 -16.6444847411 -16.6444847411 Force two-norm initial, final = 0.0183222 2.1653e-07 Force max component initial, final = 0.0172122 1.78737e-07 Final line search alpha, max atom move = 1 1.78737e-07 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42189 | 0.42189 | 0.42189 | 0.0 | 86.20 Neigh | 0.001977 | 0.001977 | 0.001977 | 0.0 | 0.40 Comm | 0.016856 | 0.016856 | 0.016856 | 0.0 | 3.44 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.06 Other | | 0.04835 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 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 : 980188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980188 -16.644785 -16.644785 -4.0149377 0.60339403 -2.6269085 -10.021298 -16.644785 0 980200 -16.644786 -16.644786 -3.3537026 -3.4230523 -1.4667705 -5.1712851 -16.644786 0 980300 -16.644786 -16.644786 -0.020534343 -0.028044669 -0.0065551271 -0.027003234 -16.644786 0 980361 -16.644786 -16.644786 0.0006918374 -7.6998778e-05 0.0017537507 0.00039876024 -16.644786 0 Loop time of 0.305249 on 1 procs for 173 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 = -16.6447847625 -16.6447858787 -16.6447858787 Force two-norm initial, final = 0.00635028 1.11192e-06 Force max component initial, final = 0.00591505 1.03513e-06 Final line search alpha, max atom move = 1 1.03513e-06 Iterations, force evaluations = 173 346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.265 | 0.265 | 0.265 | 0.0 | 86.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098732 | 0.0098732 | 0.0098732 | 0.0 | 3.23 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.06 Other | | 0.03015 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 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 : 980361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980361 -16.646392 -16.646392 -14.169582 6.5226127 -4.8827571 -44.148602 -16.646392 0 980400 -16.64642 -16.64642 0.023020495 0.18340763 -0.11804734 0.0037011973 -16.64642 0 980500 -16.646421 -16.646421 -0.043536711 -0.02170684 -0.022773211 -0.086130081 -16.646421 0 980600 -16.646421 -16.646421 0.001468279 0.012504733 0.0074544352 -0.015554332 -16.646421 0 980700 -16.646421 -16.646421 2.6052292e-05 0.0020599066 0.0012658371 -0.0032475868 -16.646421 0 980716 -16.646421 -16.646421 -8.7835034e-06 7.9105691e-06 -9.801143e-05 6.3750351e-05 -16.646421 0 Loop time of 0.649982 on 1 procs for 355 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 = -16.646392354 -16.6464206813 -16.6464206813 Force two-norm initial, final = 0.0279445 3.03631e-07 Force max component initial, final = 0.026058 5.78454e-08 Final line search alpha, max atom move = 0.5 2.89227e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54829 | 0.54829 | 0.54829 | 0.0 | 84.36 Neigh | 0.0038362 | 0.0038362 | 0.0038362 | 0.0 | 0.59 Comm | 0.033328 | 0.033328 | 0.033328 | 0.0 | 5.13 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.06 Other | | 0.06397 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 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 : 980716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980716 -16.649295 -16.649295 -26.477477 10.376894 -8.6376108 -81.171713 -16.649295 0 980800 -16.649389 -16.649389 1.1662291 0.88336576 1.3217122 1.2936094 -16.649389 0 980900 -16.649389 -16.649389 0.22799981 0.44413022 0.17354819 0.066321011 -16.649389 0 981000 -16.649389 -16.649389 0.18030458 0.23773535 0.18545675 0.11772165 -16.649389 0 981100 -16.649389 -16.649389 -0.00028410956 -0.047357482 0.032079769 0.014425384 -16.649389 0 981200 -16.649389 -16.649389 -6.9660473e-05 -6.4795119e-05 -6.3321227e-05 -8.0865072e-05 -16.649389 0 981300 -16.649389 -16.649389 1.1330725e-05 -1.7778955e-05 2.3196228e-06 4.9451506e-05 -16.649389 0 981400 -16.649389 -16.649389 1.3836212e-07 2.2013614e-07 1.3964022e-07 5.5310002e-08 -16.649389 0 981403 -16.649389 -16.649389 3.0276921e-07 4.7870971e-07 8.1574145e-07 -3.8614353e-07 -16.649389 0 Loop time of 1.14643 on 1 procs for 687 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 = -16.6492950633 -16.6493891202 -16.6493891202 Force two-norm initial, final = 0.051123 6.17793e-10 Force max component initial, final = 0.0479063 4.8137e-10 Final line search alpha, max atom move = 1 4.8137e-10 Iterations, force evaluations = 687 1373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97122 | 0.97122 | 0.97122 | 0.0 | 84.72 Neigh | 0.0058367 | 0.0058367 | 0.0058367 | 0.0 | 0.51 Comm | 0.046523 | 0.046523 | 0.046523 | 0.0 | 4.06 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.06 Other | | 0.1219 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981403 -16.653496 -16.653496 -36.750947 13.874855 -12.00608 -112.12162 -16.653496 0 981500 -16.653686 -16.653686 -0.47475461 0.32112608 -1.837977 0.092587096 -16.653686 0 981600 -16.653687 -16.653687 -0.12671694 -0.21606946 -0.5109699 0.34688855 -16.653687 0 981700 -16.653687 -16.653687 -0.032941257 -0.052674821 0.058404644 -0.10455359 -16.653687 0 981800 -16.653687 -16.653687 -0.00050805152 -2.4530191e-05 0.0018188431 -0.0033184675 -16.653687 0 981886 -16.653687 -16.653687 -5.5541895e-07 1.753045e-05 -1.2582566e-05 -6.6141409e-06 -16.653687 0 Loop time of 0.814936 on 1 procs for 483 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 = -16.6534962739 -16.653687261 -16.653687261 Force two-norm initial, final = 0.0708008 3.11491e-08 Force max component initial, final = 0.0661621 1.0342e-08 Final line search alpha, max atom move = 0.5 5.171e-09 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67739 | 0.67739 | 0.67739 | 0.0 | 83.12 Neigh | 0.0097404 | 0.0097404 | 0.0097404 | 0.0 | 1.20 Comm | 0.027665 | 0.027665 | 0.027665 | 0.0 | 3.39 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.06 Other | | 0.09951 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62898 ave 62898 max 62898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62898 Ave neighs/atom = 542.224 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981886 -16.658979 -16.658979 -47.532256 16.194865 -15.752269 -143.03936 -16.658979 0 981900 -16.65924 -16.65924 1.4243639 39.18279 -21.848926 -13.060772 -16.65924 0 982000 -16.659297 -16.659297 -1.6390956 -1.2631639 -2.7139344 -0.94018844 -16.659297 0 982100 -16.659298 -16.659298 0.0909302 -0.12631377 0.17536328 0.22374108 -16.659298 0 982200 -16.659298 -16.659298 0.062292267 0.00093068628 0.10409865 0.081847466 -16.659298 0 982300 -16.659298 -16.659298 -0.0069778228 -0.0016149938 -0.010644244 -0.0086742307 -16.659298 0 982400 -16.659298 -16.659298 -7.8251621e-07 -7.2351341e-07 -2.3547903e-06 7.3075505e-07 -16.659298 0 982500 -16.659298 -16.659298 1.0610885e-06 -8.3273711e-07 1.3158316e-06 2.700171e-06 -16.659298 0 982600 -16.659298 -16.659298 2.4113055e-08 1.3586853e-08 3.0538935e-08 2.8213377e-08 -16.659298 0 982693 -16.659298 -16.659298 -7.4777798e-10 -2.8712937e-10 -1.5088462e-09 -4.4735834e-10 -16.659298 0 Loop time of 1.38179 on 1 procs for 807 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 = -16.658979431 -16.6592978894 -16.6592978894 Force two-norm initial, final = 0.0902961 1.04463e-12 Force max component initial, final = 0.0843879 8.89937e-13 Final line search alpha, max atom move = 1 8.89937e-13 Iterations, force evaluations = 807 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1592 | 1.1592 | 1.1592 | 0.0 | 83.89 Neigh | 0.011348 | 0.011348 | 0.011348 | 0.0 | 0.82 Comm | 0.04581 | 0.04581 | 0.04581 | 0.0 | 3.32 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.02 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.06 Other | | 0.1644 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982693 -16.665689 -16.665689 -55.447115 21.131417 -18.122862 -169.3499 -16.665689 0 982700 -16.666001 -16.666001 11.423841 21.223914 -6.0656956 19.113304 -16.666001 0 982800 -16.666147 -16.666147 -0.39695678 -1.1516013 0.44374509 -0.48301409 -16.666147 0 982900 -16.666147 -16.666147 0.018284729 0.0038545509 0.020931667 0.030067969 -16.666147 0 983000 -16.666147 -16.666147 -0.005391244 -0.016052352 -0.0084762149 0.0083548345 -16.666147 0 983100 -16.666147 -16.666147 0.00010876392 0.0019347861 -0.0016512895 4.2795194e-05 -16.666147 0 983200 -16.666147 -16.666147 -0.00017667297 -0.00020907309 -0.00016835612 -0.00015258969 -16.666147 0 983300 -16.666147 -16.666147 2.9022038e-05 0.00033730178 -0.00028002414 2.9788476e-05 -16.666147 0 983400 -16.666147 -16.666147 -8.7916e-05 -9.0828415e-05 -8.6852548e-05 -8.6067035e-05 -16.666147 0 983500 -16.666147 -16.666147 1.3040783e-06 1.6974142e-06 1.7165174e-06 4.983033e-07 -16.666147 0 983600 -16.666147 -16.666147 5.0283858e-08 2.3811317e-07 8.9134549e-08 -1.7639615e-07 -16.666147 0 983700 -16.666147 -16.666147 4.2548613e-08 8.2546092e-08 4.5491594e-08 -3.9184546e-10 -16.666147 0 983758 -16.666147 -16.666147 -3.2597934e-09 -2.7190685e-09 -1.2257766e-08 5.1974548e-09 -16.666147 0 Loop time of 1.84368 on 1 procs for 1065 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 = -16.6656888476 -16.6661474496 -16.6661474496 Force two-norm initial, final = 0.107107 8.0356e-12 Force max component initial, final = 0.0998818 7.22747e-12 Final line search alpha, max atom move = 1 7.22747e-12 Iterations, force evaluations = 1065 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5628 | 1.5628 | 1.5628 | 0.0 | 84.77 Neigh | 0.018827 | 0.018827 | 0.018827 | 0.0 | 1.02 Comm | 0.062191 | 0.062191 | 0.062191 | 0.0 | 3.37 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.02 Modify | 0.0011101 | 0.0011101 | 0.0011101 | 0.0 | 0.06 Other | | 0.1984 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 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 : 983758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983758 -16.673454 -16.673454 -63.343415 23.098427 -21.649926 -191.47875 -16.673454 0 983800 -16.67402 -16.67402 -2.9231775 -2.865314 -17.33702 11.432801 -16.67402 0 983900 -16.67405 -16.67405 -0.042647364 -0.1692589 -0.30477774 0.34609455 -16.67405 0 984000 -16.67405 -16.67405 -0.013486647 -0.17370645 0.052883271 0.08036324 -16.67405 0 984100 -16.67405 -16.67405 -0.030720047 0.015051083 -0.053711006 -0.053500219 -16.67405 0 984200 -16.67405 -16.67405 -0.0086122754 0.031364133 -0.024290915 -0.032910044 -16.67405 0 984300 -16.67405 -16.67405 0.0048615592 0.0045098567 4.6275148e-05 0.010028546 -16.67405 0 984400 -16.67405 -16.67405 -0.0086102083 -0.011718535 -0.0041753888 -0.0099367011 -16.67405 0 984471 -16.67405 -16.67405 1.2960556e-05 1.572083e-05 3.2656225e-05 -9.4953871e-06 -16.67405 0 Loop time of 1.26093 on 1 procs for 713 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 = -16.6734537609 -16.6740497881 -16.6740497881 Force two-norm initial, final = 0.121147 8.46734e-07 Force max component initial, final = 0.112896 2.31039e-07 Final line search alpha, max atom move = 0.5 1.15519e-07 Iterations, force evaluations = 713 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0754 | 1.0754 | 1.0754 | 0.0 | 85.28 Neigh | 0.010569 | 0.010569 | 0.010569 | 0.0 | 0.84 Comm | 0.041387 | 0.041387 | 0.041387 | 0.0 | 3.28 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.012544 | 0.012544 | 0.012544 | 0.0 | 0.99 Other | | 0.1209 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62979 ave 62979 max 62979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62979 Ave neighs/atom = 542.922 Neighbor list builds = 11 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 : 984471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984471 -16.681944 -16.681944 -69.294419 23.45313 -25.574201 -205.76219 -16.681944 0 984500 -16.682583 -16.682583 -10.65833 -4.7796625 -12.096518 -15.098809 -16.682583 0 984600 -16.682632 -16.682632 1.3552084 -0.98658928 2.9411297 2.1110848 -16.682632 0 984700 -16.682634 -16.682634 0.80672644 0.10884296 0.34226776 1.9690686 -16.682634 0 984800 -16.682634 -16.682634 0.72646616 1.2582413 0.86174751 0.059409697 -16.682634 0 984900 -16.682634 -16.682634 0.0050076886 0.029611905 -0.01110393 -0.003484909 -16.682634 0 985000 -16.682634 -16.682634 2.337197e-05 -0.00023777557 -1.9352199e-05 0.00032724367 -16.682634 0 985100 -16.682634 -16.682634 5.2413026e-08 2.4216801e-07 -5.8182507e-08 -2.6746427e-08 -16.682634 0 985200 -16.682634 -16.682634 9.8997199e-10 -1.1588976e-09 4.8660612e-11 4.080153e-09 -16.682634 0 985298 -16.682634 -16.682634 -1.3796037e-09 -1.8137645e-09 3.8231615e-11 -2.3632784e-09 -16.682634 0 Loop time of 1.40134 on 1 procs for 827 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 = -16.6819436288 -16.6826343625 -16.6826343625 Force two-norm initial, final = 0.130188 2.17862e-12 Force max component initial, final = 0.121273 1.39294e-12 Final line search alpha, max atom move = 1 1.39294e-12 Iterations, force evaluations = 827 1653 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.194 | 1.194 | 1.194 | 0.0 | 85.21 Neigh | 0.018726 | 0.018726 | 0.018726 | 0.0 | 1.34 Comm | 0.046459 | 0.046459 | 0.046459 | 0.0 | 3.32 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.06 Other | | 0.1411 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62987 ave 62987 max 62987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62987 Ave neighs/atom = 542.991 Neighbor list builds = 17 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985298 -16.690529 -16.690529 -67.335611 24.734494 -26.637426 -200.1039 -16.690529 0 985300 -16.690574 -16.690574 -43.029892 -75.272294 -59.794714 5.9773327 -16.690574 0 985400 -16.691201 -16.691201 -0.1781025 -1.3421241 -0.60179181 1.4096084 -16.691201 0 985500 -16.691201 -16.691201 0.14366449 -0.60285164 0.081991146 0.95185397 -16.691201 0 985600 -16.691202 -16.691202 -0.061616387 -0.11599649 -0.24423219 0.17537951 -16.691202 0 985700 -16.691202 -16.691202 -0.00057323615 -0.0024236261 -0.00075601228 0.00145993 -16.691202 0 985800 -16.691202 -16.691202 -7.7249958e-07 1.3170815e-06 -1.9594058e-06 -1.6751745e-06 -16.691202 0 985900 -16.691202 -16.691202 -5.3584441e-08 -3.1107112e-07 1.7651432e-07 -2.619653e-08 -16.691202 0 985946 -16.691202 -16.691202 -1.3472961e-09 -2.4592515e-09 -4.0804565e-09 2.4978199e-09 -16.691202 0 Loop time of 1.08689 on 1 procs for 648 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 = -16.6905287749 -16.6912016658 -16.6912016658 Force two-norm initial, final = 0.1271 6.67108e-12 Force max component initial, final = 0.117891 2.40329e-12 Final line search alpha, max atom move = 1 2.40329e-12 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90854 | 0.90854 | 0.90854 | 0.0 | 83.59 Neigh | 0.016463 | 0.016463 | 0.016463 | 0.0 | 1.51 Comm | 0.036828 | 0.036828 | 0.036828 | 0.0 | 3.39 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.07 Other | | 0.1241 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 Neighbor list builds = 15 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 : 985946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985946 -16.698145 -16.698145 -60.143113 22.604671 -27.164805 -175.8692 -16.698145 0 986000 -16.698642 -16.698642 2.9027423 -17.29188 16.733637 9.2664694 -16.698642 0 986100 -16.698658 -16.698658 -0.59553496 -1.8160076 -0.88467881 0.91408151 -16.698658 0 986200 -16.698658 -16.698658 -0.05089037 -0.05765292 0.20209025 -0.29710844 -16.698658 0 986300 -16.698658 -16.698658 -0.012560804 -0.017625355 -0.012356794 -0.0077002632 -16.698658 0 986400 -16.698658 -16.698658 -0.0069660478 -0.022125839 0.018862279 -0.017634583 -16.698658 0 986420 -16.698658 -16.698658 -0.00077320229 -0.00020619084 -0.015546497 0.013433081 -16.698658 0 Loop time of 0.783085 on 1 procs for 474 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 = -16.6981454804 -16.6986581776 -16.6986581776 Force two-norm initial, final = 0.111996 1.31122e-05 Force max component initial, final = 0.103574 9.15366e-06 Final line search alpha, max atom move = 1 9.15366e-06 Iterations, force evaluations = 474 947 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65339 | 0.65339 | 0.65339 | 0.0 | 83.44 Neigh | 0.019962 | 0.019962 | 0.019962 | 0.0 | 2.55 Comm | 0.03514 | 0.03514 | 0.03514 | 0.0 | 4.49 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.01 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.06 Other | | 0.07398 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63090 ave 63090 max 63090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63090 Ave neighs/atom = 543.879 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 : 986420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986420 -16.703363 -16.703363 -39.608021 20.88775 -23.588107 -116.12371 -16.703363 0 986500 -16.703584 -16.703584 3.5664651 2.4898052 7.6336914 0.57589851 -16.703584 0 986600 -16.703589 -16.703589 -0.19191693 -0.78007208 -0.1223722 0.3266935 -16.703589 0 986700 -16.703589 -16.703589 -0.20943089 -0.69993606 -0.46573444 0.53737782 -16.703589 0 986800 -16.703589 -16.703589 0.0086461133 0.012770611 0.0056048914 0.0075628375 -16.703589 0 986900 -16.703589 -16.703589 -0.00020257811 0.00036104942 -0.00079179458 -0.00017698917 -16.703589 0 987000 -16.703589 -16.703589 0.00010167533 7.3111106e-05 0.00015892088 7.2994005e-05 -16.703589 0 987100 -16.703589 -16.703589 1.8646799e-06 -4.5975419e-06 1.3137138e-05 -2.9455561e-06 -16.703589 0 987126 -16.703589 -16.703589 2.352914e-09 -8.696433e-10 5.5962704e-08 -4.8034319e-08 -16.703589 0 Loop time of 1.18925 on 1 procs for 706 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7033628423 -16.7035893679 -16.7035893679 Force two-norm initial, final = 0.0751604 2.03116e-09 Force max component initial, final = 0.0683667 4.77597e-10 Final line search alpha, max atom move = 0.5 2.38798e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99111 | 0.99111 | 0.99111 | 0.0 | 83.34 Neigh | 0.0096719 | 0.0096719 | 0.0096719 | 0.0 | 0.81 Comm | 0.040833 | 0.040833 | 0.040833 | 0.0 | 3.43 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.02 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.06 Other | | 0.1467 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987126 -16.704668 -16.704668 -7.9727205 17.654882 -15.355811 -26.217232 -16.704668 0 987200 -16.70468 -16.70468 -0.3337241 0.92718739 -0.8076489 -1.1207108 -16.70468 0 987300 -16.70468 -16.70468 -0.010303098 0.0052343575 -0.011704763 -0.024438887 -16.70468 0 987400 -16.70468 -16.70468 -0.00040123203 -0.00080292412 -0.0027299973 0.0023292253 -16.70468 0 987494 -16.70468 -16.70468 2.1799316e-06 9.6193937e-05 0.00013049742 -0.00022015156 -16.70468 0 Loop time of 0.618522 on 1 procs for 368 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 = -16.7046677794 -16.7046801753 -16.7046801753 Force two-norm initial, final = 0.0215107 1.68589e-07 Force max component initial, final = 0.015432 1.29588e-07 Final line search alpha, max atom move = 1 1.29588e-07 Iterations, force evaluations = 368 735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52542 | 0.52542 | 0.52542 | 0.0 | 84.95 Neigh | 0.0019078 | 0.0019078 | 0.0019078 | 0.0 | 0.31 Comm | 0.022756 | 0.022756 | 0.022756 | 0.0 | 3.68 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.01 Modify | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.07 Other | | 0.06793 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63202 ave 63202 max 63202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63202 Ave neighs/atom = 544.845 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 : 987494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987494 -16.701321 -16.701321 28.197014 10.265071 -5.9725061 80.298476 -16.701321 0 987500 -16.701388 -16.701388 -2.6238946 3.1278017 -4.6380512 -6.3614343 -16.701388 0 987600 -16.70142 -16.70142 -0.28248436 -0.21193388 -0.71267197 0.077152778 -16.70142 0 987700 -16.70142 -16.70142 0.081957392 0.026144653 0.153331 0.066396521 -16.70142 0 987800 -16.70142 -16.70142 -0.00033435517 0.00087732097 7.6781811e-05 -0.0019571683 -16.70142 0 987900 -16.70142 -16.70142 -3.0781806e-05 -0.00010439314 0.00011600632 -0.0001039586 -16.70142 0 988000 -16.70142 -16.70142 0.00020779022 0.00035600314 0.00011207462 0.00015529289 -16.70142 0 988100 -16.70142 -16.70142 4.8953192e-05 0.00016409749 -0.00010882406 9.158615e-05 -16.70142 0 988148 -16.70142 -16.70142 1.8750837e-05 2.7353071e-05 2.2424524e-05 6.474917e-06 -16.70142 0 Loop time of 1.07049 on 1 procs for 654 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7013210389 -16.7014195796 -16.7014195796 Force two-norm initial, final = 0.0508703 2.87716e-08 Force max component initial, final = 0.0472635 1.61024e-08 Final line search alpha, max atom move = 1 1.61024e-08 Iterations, force evaluations = 654 1307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89657 | 0.89657 | 0.89657 | 0.0 | 83.75 Neigh | 0.0088844 | 0.0088844 | 0.0088844 | 0.0 | 0.83 Comm | 0.041142 | 0.041142 | 0.041142 | 0.0 | 3.84 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.07 Other | | 0.123 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 988148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988148 -16.69398 -16.69398 62.643323 3.0001567 3.967272 180.96254 -16.69398 0 988200 -16.694444 -16.694444 4.3128534 2.0739142 3.7852563 7.0793897 -16.694444 0 988300 -16.694454 -16.694454 -0.029234527 0.040211319 -0.042602418 -0.085312484 -16.694454 0 988400 -16.694454 -16.694454 -0.043160459 0.03554436 -0.019293101 -0.14573264 -16.694454 0 988500 -16.694454 -16.694454 -0.006496217 -0.010555175 -0.017567617 0.0086341409 -16.694454 0 988600 -16.694454 -16.694454 -0.0048833731 -0.003763686 -0.0065903245 -0.0042961087 -16.694454 0 988700 -16.694454 -16.694454 -0.0011616388 -0.0019877764 -0.0014722962 -2.4843846e-05 -16.694454 0 988797 -16.694454 -16.694454 -0.00013730527 -0.00012531362 -0.00025424781 -3.2354394e-05 -16.694454 0 Loop time of 1.071 on 1 procs for 649 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6939801255 -16.6944539843 -16.6944539843 Force two-norm initial, final = 0.113544 2.07066e-07 Force max component initial, final = 0.106528 1.49709e-07 Final line search alpha, max atom move = 1 1.49709e-07 Iterations, force evaluations = 649 1297 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88741 | 0.88741 | 0.88741 | 0.0 | 82.86 Neigh | 0.019575 | 0.019575 | 0.019575 | 0.0 | 1.83 Comm | 0.041274 | 0.041274 | 0.041274 | 0.0 | 3.85 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.06 Other | | 0.1219 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 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 : 988797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988797 -16.684309 -16.684309 85.035105 -7.9341709 10.997838 252.04165 -16.684309 0 988800 -16.684512 -16.684512 119.67261 36.489745 2.7057501 319.82233 -16.684512 0 988900 -16.685179 -16.685179 -0.91140876 0.35397021 -0.12138622 -2.9668103 -16.685179 0 989000 -16.685181 -16.685181 0.43986742 0.27237891 0.41179888 0.63542449 -16.685181 0 989100 -16.685181 -16.685181 0.05953854 -0.041790523 0.13608743 0.084318714 -16.685181 0 989200 -16.685181 -16.685181 0.0076485618 0.010977124 0.0036491144 0.0083194472 -16.685181 0 989300 -16.685181 -16.685181 -0.0017046748 0.0036301559 -0.005321454 -0.0034227265 -16.685181 0 989400 -16.685181 -16.685181 -0.00093870409 -0.0018106066 -0.0027809952 0.0017754895 -16.685181 0 989500 -16.685181 -16.685181 -0.00073857177 -0.0011526488 -0.00043015187 -0.00063291461 -16.685181 0 989521 -16.685181 -16.685181 -1.2005062e-06 1.4451158e-05 -1.3932988e-05 -4.1196892e-06 -16.685181 0 Loop time of 1.14603 on 1 procs for 724 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6843087019 -16.6851810005 -16.6851810005 Force two-norm initial, final = 0.158121 1.35037e-07 Force max component initial, final = 0.148414 3.52009e-08 Final line search alpha, max atom move = 0.5 1.76004e-08 Iterations, force evaluations = 724 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95001 | 0.95001 | 0.95001 | 0.0 | 82.90 Neigh | 0.024079 | 0.024079 | 0.024079 | 0.0 | 2.10 Comm | 0.04377 | 0.04377 | 0.04377 | 0.0 | 3.82 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.02 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.07 Other | | 0.1272 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63066 ave 63066 max 63066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63066 Ave neighs/atom = 543.672 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989521 -16.673931 -16.673931 96.084806 -12.072266 14.928568 285.39811 -16.673931 0 989600 -16.67501 -16.67501 2.6830837 1.6240891 4.0597687 2.3653931 -16.67501 0 989700 -16.675015 -16.675015 0.5944451 0.59999601 0.83150663 0.35183266 -16.675015 0 989800 -16.675015 -16.675015 -0.0049418356 -0.0043210556 -0.0050645593 -0.005439892 -16.675015 0 989900 -16.675015 -16.675015 9.6391966e-05 0.00012992355 -2.2821071e-05 0.00018207342 -16.675015 0 989903 -16.675015 -16.675015 0.001014206 0.0003021443 0.00082198971 0.0019184841 -16.675015 0 Loop time of 0.671964 on 1 procs for 382 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6739313644 -16.6750151152 -16.6750151152 Force two-norm initial, final = 0.179027 1.24574e-06 Force max component initial, final = 0.168123 1.13007e-06 Final line search alpha, max atom move = 1 1.13007e-06 Iterations, force evaluations = 382 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54395 | 0.54395 | 0.54395 | 0.0 | 80.95 Neigh | 0.024316 | 0.024316 | 0.024316 | 0.0 | 3.62 Comm | 0.026405 | 0.026405 | 0.026405 | 0.0 | 3.93 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.07 Other | | 0.07672 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63026 ave 63026 max 63026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63026 Ave neighs/atom = 543.328 Neighbor list builds = 21 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 : 989903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989903 -16.663926 -16.663926 94.837061 -17.978007 15.832574 286.65662 -16.663926 0 990000 -16.665002 -16.665002 -0.25781951 -5.2694395 2.298755 2.197226 -16.665002 0 990100 -16.665003 -16.665003 -0.060733009 -0.19879321 -0.30955228 0.32614646 -16.665003 0 990200 -16.665003 -16.665003 0.0026853079 0.0010298938 -0.00096144651 0.0079874763 -16.665003 0 990300 -16.665003 -16.665003 -0.0012452871 -0.0022750103 0.0021840859 -0.0036449369 -16.665003 0 990400 -16.665003 -16.665003 0.00068861248 0.001164254 -0.00073868995 0.0016402734 -16.665003 0 990427 -16.665003 -16.665003 -0.001577195 -0.00041483944 -0.0018405177 -0.0024762279 -16.665003 0 Loop time of 0.927581 on 1 procs for 524 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6639259719 -16.6650030843 -16.6650030843 Force two-norm initial, final = 0.179901 1.84286e-06 Force max component initial, final = 0.168942 1.4593e-06 Final line search alpha, max atom move = 1 1.4593e-06 Iterations, force evaluations = 524 1047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77172 | 0.77172 | 0.77172 | 0.0 | 83.20 Neigh | 0.012594 | 0.012594 | 0.012594 | 0.0 | 1.36 Comm | 0.035219 | 0.035219 | 0.035219 | 0.0 | 3.80 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.07 Other | | 0.1073 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 Neighbor list builds = 11 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 : 990427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990427 -16.669487 -16.669487 -38.921636 -8.4485464 9.4633139 -117.77967 -16.669487 0 990500 -16.669701 -16.669701 0.57181252 0.55041789 0.11258194 1.0524377 -16.669701 0 990600 -16.669704 -16.669704 -0.21403479 -0.44313593 0.14500365 -0.34397209 -16.669704 0 990700 -16.669704 -16.669704 -0.10489993 -0.0041578239 -0.18998275 -0.12055921 -16.669704 0 990800 -16.669704 -16.669704 0.01648705 0.01365958 0.015186411 0.020615159 -16.669704 0 990900 -16.669704 -16.669704 -8.0146666e-05 -0.00028601182 -0.00024824678 0.00029381861 -16.669704 0 990975 -16.669704 -16.669704 0.00012264621 9.5961683e-05 0.00015351773 0.00011845922 -16.669704 0 Loop time of 0.888858 on 1 procs for 548 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6694870029 -16.6697037349 -16.6697037349 Force two-norm initial, final = 0.0740109 1.29536e-07 Force max component initial, final = 0.0694464 9.04957e-08 Final line search alpha, max atom move = 1 9.04957e-08 Iterations, force evaluations = 548 1095 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74725 | 0.74725 | 0.74725 | 0.0 | 84.07 Neigh | 0.0069807 | 0.0069807 | 0.0069807 | 0.0 | 0.79 Comm | 0.033681 | 0.033681 | 0.033681 | 0.0 | 3.79 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.07 Other | | 0.1002 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63026 ave 63026 max 63026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63026 Ave neighs/atom = 543.328 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990975 -16.659703 -16.659703 86.529301 -22.672586 19.435293 262.82519 -16.659703 0 991000 -16.660518 -16.660518 -9.9288666 -8.7560708 -3.4534347 -17.577094 -16.660518 0 991100 -16.660607 -16.660607 -0.098601045 0.65450585 0.62161706 -1.571926 -16.660607 0 991200 -16.660608 -16.660608 -0.041749047 -0.032479838 -0.070783349 -0.021983955 -16.660608 0 991300 -16.660608 -16.660608 -0.0025583292 -0.0019258308 -0.0054101049 -0.00033905192 -16.660608 0 991330 -16.660608 -16.660608 1.6570968e-06 -3.0477329e-05 1.4413553e-05 2.1035066e-05 -16.660608 0 Loop time of 0.536378 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.659702618 -16.660607635 -16.660607635 Force two-norm initial, final = 0.165211 1.3774e-07 Force max component initial, final = 0.154935 4.0023e-08 Final line search alpha, max atom move = 0.5 2.00115e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43873 | 0.43873 | 0.43873 | 0.0 | 81.80 Neigh | 0.021449 | 0.021449 | 0.021449 | 0.0 | 4.00 Comm | 0.020536 | 0.020536 | 0.020536 | 0.0 | 3.83 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.07 Other | | 0.0552 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 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 : 991330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991330 -16.651831 -16.651831 76.030966 -22.65849 16.719567 234.03182 -16.651831 0 991400 -16.652542 -16.652542 -2.7278428 -2.2033152 -3.5682506 -2.4119626 -16.652542 0 991500 -16.652552 -16.652552 0.12290764 0.30251044 0.013908623 0.052303859 -16.652552 0 991600 -16.652552 -16.652552 -0.0073781718 -0.014783566 -0.010871946 0.0035209967 -16.652552 0 991685 -16.652552 -16.652552 5.6435289e-08 -3.6043303e-06 5.3228608e-06 -1.5492246e-06 -16.652552 0 Loop time of 0.527964 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6518314389 -16.6525523256 -16.6525523256 Force two-norm initial, final = 0.14721 3.40011e-08 Force max component initial, final = 0.138023 7.19113e-09 Final line search alpha, max atom move = 0.5 3.59557e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43491 | 0.43491 | 0.43491 | 0.0 | 82.37 Neigh | 0.017543 | 0.017543 | 0.017543 | 0.0 | 3.32 Comm | 0.020279 | 0.020279 | 0.020279 | 0.0 | 3.84 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.06 Other | | 0.05482 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63018 ave 63018 max 63018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63018 Ave neighs/atom = 543.259 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991685 -16.645199 -16.645199 65.487816 -18.945309 14.324797 201.08396 -16.645199 0 991700 -16.645654 -16.645654 -30.101863 -31.144267 -37.698661 -21.462659 -16.645654 0 991800 -16.64573 -16.64573 0.24954155 1.6729795 -0.56728853 -0.3570663 -16.64573 0 991900 -16.64573 -16.64573 0.053017909 -0.0075338441 0.077464828 0.089122744 -16.64573 0 992000 -16.64573 -16.64573 -0.090519316 -0.10483576 -0.051520314 -0.11520187 -16.64573 0 992100 -16.64573 -16.64573 -0.014685825 -0.0087725105 -0.0078063907 -0.027478573 -16.64573 0 992169 -16.64573 -16.64573 -2.5564815e-07 3.525215e-06 1.7692836e-06 -6.061443e-06 -16.64573 0 Loop time of 0.696063 on 1 procs for 484 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6451993509 -16.6457301177 -16.6457301177 Force two-norm initial, final = 0.126298 4.65871e-09 Force max component initial, final = 0.118639 3.57618e-09 Final line search alpha, max atom move = 1 3.57618e-09 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58954 | 0.58954 | 0.58954 | 0.0 | 84.70 Neigh | 0.0058453 | 0.0058453 | 0.0058453 | 0.0 | 0.84 Comm | 0.026107 | 0.026107 | 0.026107 | 0.0 | 3.75 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.07 Other | | 0.07398 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992169 -16.639861 -16.639861 52.906263 -16.692809 11.318183 164.09342 -16.639861 0 992200 -16.640195 -16.640195 -1.7317305 -5.8288873 3.2709579 -2.637262 -16.640195 0 992300 -16.640214 -16.640214 -2.2810021 -3.6903336 -1.8874958 -1.2651769 -16.640214 0 992400 -16.640214 -16.640214 -0.15372696 -0.090887979 -0.40276672 0.03247382 -16.640214 0 992478 -16.640214 -16.640214 -0.010124095 -0.0044141232 -0.012897901 -0.01306026 -16.640214 0 Loop time of 0.442453 on 1 procs for 309 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 = -16.63986056 -16.6402139544 -16.6402139544 Force two-norm initial, final = 0.103004 1.17943e-05 Force max component initial, final = 0.0968488 7.70818e-06 Final line search alpha, max atom move = 1 7.70818e-06 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37091 | 0.37091 | 0.37091 | 0.0 | 83.83 Neigh | 0.0078821 | 0.0078821 | 0.0078821 | 0.0 | 1.78 Comm | 0.016819 | 0.016819 | 0.016819 | 0.0 | 3.80 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.07 Other | | 0.04645 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62898 ave 62898 max 62898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62898 Ave neighs/atom = 542.224 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992478 -16.635808 -16.635808 39.490161 -13.748536 8.2456608 123.97336 -16.635808 0 992500 -16.63599 -16.63599 4.9781643 12.940119 3.0496055 -1.0552319 -16.63599 0 992600 -16.636014 -16.636014 -0.46116814 0.7858573 -0.68815689 -1.4812048 -16.636014 0 992700 -16.636014 -16.636014 -0.084039896 -0.059670798 -0.0099752119 -0.18247368 -16.636014 0 992800 -16.636014 -16.636014 -0.014604743 -0.060404041 0.0057022628 0.010887549 -16.636014 0 992870 -16.636014 -16.636014 -2.1535228e-06 7.5941926e-06 -3.5103636e-05 2.1048875e-05 -16.636014 0 Loop time of 0.561969 on 1 procs for 392 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 = -16.6358077253 -16.6360139259 -16.6360139259 Force two-norm initial, final = 0.0778889 2.73762e-07 Force max component initial, final = 0.0731914 5.94689e-08 Final line search alpha, max atom move = 0.5 2.97345e-08 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47527 | 0.47527 | 0.47527 | 0.0 | 84.57 Neigh | 0.0058503 | 0.0058503 | 0.0058503 | 0.0 | 1.04 Comm | 0.021134 | 0.021134 | 0.021134 | 0.0 | 3.76 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.07 Other | | 0.05921 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992870 -16.633016 -16.633016 26.538013 -10.957819 5.649442 84.922417 -16.633016 0 992900 -16.63311 -16.63311 2.3739275 0.2032563 4.601478 2.3170484 -16.63311 0 993000 -16.633115 -16.633115 0.059760356 0.63016014 0.28288706 -0.73376613 -16.633115 0 993100 -16.633115 -16.633115 0.014701409 0.036445673 0.043939322 -0.036280767 -16.633115 0 993200 -16.633115 -16.633115 0.015732442 0.0089007488 0.0072018848 0.031094692 -16.633115 0 993255 -16.633115 -16.633115 0.00028904061 0.00056470688 0.00052865613 -0.00022624118 -16.633115 0 Loop time of 0.579575 on 1 procs for 385 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 = -16.6330163084 -16.6331148443 -16.6331148443 Force two-norm initial, final = 0.0534521 1.11938e-06 Force max component initial, final = 0.0501478 3.33526e-07 Final line search alpha, max atom move = 0.5 1.66763e-07 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48635 | 0.48635 | 0.48635 | 0.0 | 83.91 Neigh | 0.0087709 | 0.0087709 | 0.0087709 | 0.0 | 1.51 Comm | 0.021755 | 0.021755 | 0.021755 | 0.0 | 3.75 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.07 Other | | 0.06222 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993255 -16.631472 -16.631472 15.947024 -3.8867279 3.5556918 48.172108 -16.631472 0 993300 -16.631503 -16.631503 0.079681883 0.3478578 0.10624312 -0.21505528 -16.631503 0 993400 -16.631504 -16.631504 0.14418169 0.1896554 0.14405236 0.098837323 -16.631504 0 993500 -16.631504 -16.631504 0.000367634 0.00031031095 0.00039335616 0.00039923489 -16.631504 0 993578 -16.631504 -16.631504 4.1440624e-05 1.4362774e-05 5.1426225e-05 5.8532874e-05 -16.631504 0 Loop time of 0.480039 on 1 procs for 323 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.63147227 -16.631503598 -16.631503598 Force two-norm initial, final = 0.0301365 4.76351e-08 Force max component initial, final = 0.0284508 3.457e-08 Final line search alpha, max atom move = 1 3.457e-08 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40383 | 0.40383 | 0.40383 | 0.0 | 84.12 Neigh | 0.005908 | 0.005908 | 0.005908 | 0.0 | 1.23 Comm | 0.018124 | 0.018124 | 0.018124 | 0.0 | 3.78 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.07 Other | | 0.05179 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 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 : 993578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993578 -16.631157 -16.631157 2.5136763 -1.9478094 0.46112729 9.0277109 -16.631157 0 993600 -16.631158 -16.631158 -0.049019999 -0.030393468 -0.175541 0.058874474 -16.631158 0 993700 -16.631158 -16.631158 0.059932827 0.084319769 0.037985974 0.057492738 -16.631158 0 993800 -16.631159 -16.631159 0.0065962391 0.0024780498 0.0041079071 0.01320276 -16.631159 0 993900 -16.631159 -16.631159 0.0018039731 0.0019215124 0.0016799346 0.0018104724 -16.631159 0 994000 -16.631159 -16.631159 -2.4169132e-05 0.00021992069 -0.00022593385 -6.6494233e-05 -16.631159 0 994100 -16.631159 -16.631159 -0.00011643184 -9.9384574e-05 -0.00013975024 -0.00011016072 -16.631159 0 994200 -16.631159 -16.631159 -3.5736762e-08 -6.8603511e-07 5.9552948e-07 -1.6704658e-08 -16.631159 0 994255 -16.631159 -16.631159 -3.0045148e-07 -5.7959276e-07 3.6857135e-09 -3.254474e-07 -16.631159 0 Loop time of 1.02115 on 1 procs for 677 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6311571823 -16.6311585049 -16.6311585049 Force two-norm initial, final = 0.00580902 3.95326e-10 Force max component initial, final = 0.00533232 3.4235e-10 Final line search alpha, max atom move = 1 3.4235e-10 Iterations, force evaluations = 677 1351 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87046 | 0.87046 | 0.87046 | 0.0 | 85.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037856 | 0.037856 | 0.037856 | 0.0 | 3.71 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.07 Other | | 0.112 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 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 : 994255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994255 -16.63208 -16.63208 -7.437426 4.4689706 -1.2361585 -25.54509 -16.63208 0 994300 -16.632089 -16.632089 1.0424529 2.9572994 0.87667715 -0.70661772 -16.632089 0 994400 -16.632089 -16.632089 8.958225e-05 -0.04959866 0.007982681 0.041884725 -16.632089 0 994500 -16.632089 -16.632089 -0.00040807592 -0.00059611029 -0.00055502462 -7.3092858e-05 -16.632089 0 994505 -16.632089 -16.632089 -0.0002151494 -5.7227148e-05 0.0013977959 -0.0019860169 -16.632089 0 Loop time of 0.430939 on 1 procs for 250 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 = -16.6320796542 -16.6320891619 -16.6320891619 Force two-norm initial, final = 0.0161753 1.58105e-06 Force max component initial, final = 0.0150888 1.17309e-06 Final line search alpha, max atom move = 1 1.17309e-06 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36056 | 0.36056 | 0.36056 | 0.0 | 83.67 Neigh | 0.004138 | 0.004138 | 0.004138 | 0.0 | 0.96 Comm | 0.016101 | 0.016101 | 0.016101 | 0.0 | 3.74 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.07 Other | | 0.04977 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 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 : 994505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994505 -16.634235 -16.634235 -19.354321 7.3314614 -4.1020474 -61.292377 -16.634235 0 994600 -16.634289 -16.634289 2.6914461 3.3279984 -0.60461879 5.3509585 -16.634289 0 994700 -16.63429 -16.63429 0.1043539 -0.36872095 0.2901887 0.39159395 -16.63429 0 994800 -16.63429 -16.63429 0.030549838 -0.15655019 0.003468144 0.24473156 -16.63429 0 994900 -16.63429 -16.63429 0.076093915 0.07936444 0.05468566 0.094231644 -16.63429 0 995000 -16.63429 -16.63429 -0.0079641529 -0.00064544868 -0.0027426502 -0.02050436 -16.63429 0 995100 -16.63429 -16.63429 6.435283e-05 -0.0013185768 -0.00092163648 0.0024332717 -16.63429 0 995200 -16.63429 -16.63429 0.00064370421 0.001348835 0.0012072883 -0.00062501062 -16.63429 0 995300 -16.63429 -16.63429 5.3861694e-05 0.00014282741 -2.128876e-05 4.0046436e-05 -16.63429 0 995349 -16.63429 -16.63429 -2.8661305e-07 -5.9027655e-07 1.9078074e-08 -2.8864068e-07 -16.63429 0 Loop time of 1.27634 on 1 procs for 844 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6342352965 -16.6342899692 -16.6342899692 Force two-norm initial, final = 0.0385116 5.96482e-10 Force max component initial, final = 0.036202 3.48597e-10 Final line search alpha, max atom move = 1 3.48597e-10 Iterations, force evaluations = 844 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0792 | 1.0792 | 1.0792 | 0.0 | 84.55 Neigh | 0.0089829 | 0.0089829 | 0.0089829 | 0.0 | 0.70 Comm | 0.048086 | 0.048086 | 0.048086 | 0.0 | 3.77 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.07 Other | | 0.1391 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 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 : 995349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995349 -16.637641 -16.637641 -30.553185 10.195414 -6.4174777 -95.437492 -16.637641 0 995400 -16.63777 -16.63777 -1.9841451 -0.63825448 -7.5599427 2.2457619 -16.63777 0 995500 -16.637776 -16.637776 -0.66159685 -1.443982 -0.97875996 0.43795142 -16.637776 0 995600 -16.637777 -16.637777 0.0064584474 -0.07857675 -0.15813008 0.25608217 -16.637777 0 995700 -16.637777 -16.637777 -0.082158431 -0.062176535 -0.10847049 -0.075828267 -16.637777 0 995800 -16.637777 -16.637777 0.0022658268 0.033079142 -0.0030752742 -0.023206388 -16.637777 0 995900 -16.637777 -16.637777 2.6853749e-05 6.9444028e-06 -0.00020725716 0.000280874 -16.637777 0 996000 -16.637777 -16.637777 -1.3406404e-06 -1.0854231e-06 -8.2515986e-08 -2.8539822e-06 -16.637777 0 996055 -16.637777 -16.637777 -1.6009301e-09 1.3928072e-08 -3.2845019e-08 1.4114157e-08 -16.637777 0 Loop time of 1.00532 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6376412559 -16.637776579 -16.637776579 Force two-norm initial, final = 0.0599053 4.47916e-10 Force max component initial, final = 0.0563628 1.02229e-10 Final line search alpha, max atom move = 0.5 5.11146e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85094 | 0.85094 | 0.85094 | 0.0 | 84.64 Neigh | 0.010427 | 0.010427 | 0.010427 | 0.0 | 1.04 Comm | 0.037701 | 0.037701 | 0.037701 | 0.0 | 3.75 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.07 Other | | 0.1054 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996055 -16.642321 -16.642321 -41.931136 12.816406 -9.3183326 -129.29148 -16.642321 0 996100 -16.642564 -16.642564 -0.59798033 5.0068256 -5.8220874 -0.97867918 -16.642564 0 996200 -16.642573 -16.642573 0.052655269 0.46899328 -0.75651024 0.44548277 -16.642573 0 996300 -16.642573 -16.642573 0.0015875398 0.0001478703 0.0025466217 0.0020681275 -16.642573 0 996400 -16.642573 -16.642573 3.0419352e-05 4.7166405e-05 8.8611615e-05 -4.4519964e-05 -16.642573 0 996500 -16.642573 -16.642573 -6.2534744e-06 8.3467067e-07 -1.0184395e-05 -9.4106989e-06 -16.642573 0 996600 -16.642573 -16.642573 -1.6019133e-08 -9.9644204e-09 -2.4868903e-08 -1.3224074e-08 -16.642573 0 996604 -16.642573 -16.642573 -2.2150778e-10 4.2180987e-10 -7.7652229e-09 6.6788897e-09 -16.642573 0 Loop time of 0.850522 on 1 procs for 549 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 = -16.6423214596 -16.6425725792 -16.6425725792 Force two-norm initial, final = 0.0810911 9.86478e-12 Force max component initial, final = 0.0763415 4.58398e-12 Final line search alpha, max atom move = 1 4.58398e-12 Iterations, force evaluations = 549 1097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71674 | 0.71674 | 0.71674 | 0.0 | 84.27 Neigh | 0.0077946 | 0.0077946 | 0.0077946 | 0.0 | 0.92 Comm | 0.031695 | 0.031695 | 0.031695 | 0.0 | 3.73 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.07 Other | | 0.09351 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996604 -16.64829 -16.64829 -52.436036 14.941726 -11.427472 -160.82236 -16.64829 0 996700 -16.648684 -16.648684 5.3543767 2.9992514 5.0978571 7.9660216 -16.648684 0 996800 -16.648686 -16.648686 0.20709779 1.0344674 0.18284361 -0.59601766 -16.648686 0 996900 -16.648687 -16.648687 0.72961197 0.83557909 0.77629659 0.57696023 -16.648687 0 997000 -16.648687 -16.648687 -0.013923311 0.038982497 -0.032908559 -0.047843871 -16.648687 0 997100 -16.648687 -16.648687 0.0028163049 0.012589356 0.020204118 -0.024344559 -16.648687 0 997200 -16.648687 -16.648687 -0.00079695221 0.0018929836 0.00096714499 -0.0052509853 -16.648687 0 997300 -16.648687 -16.648687 -0.00051085484 0.00017762029 -0.00038029962 -0.0013298852 -16.648687 0 997400 -16.648687 -16.648687 7.571181e-07 3.478867e-06 3.5582986e-05 -3.6790499e-05 -16.648687 0 997500 -16.648687 -16.648687 -4.5955145e-08 -3.8523611e-08 -4.1091719e-08 -5.8250104e-08 -16.648687 0 997522 -16.648687 -16.648687 6.5132711e-09 1.1236159e-08 1.5017778e-08 -6.7141243e-09 -16.648687 0 Loop time of 1.36207 on 1 procs for 918 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6482895015 -16.6486867044 -16.6486867044 Force two-norm initial, final = 0.100841 1.26981e-11 Force max component initial, final = 0.0949345 8.8625e-12 Final line search alpha, max atom move = 1 8.8625e-12 Iterations, force evaluations = 918 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1487 | 1.1487 | 1.1487 | 0.0 | 84.33 Neigh | 0.015515 | 0.015515 | 0.015515 | 0.0 | 1.14 Comm | 0.051258 | 0.051258 | 0.051258 | 0.0 | 3.76 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.02 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.07 Other | | 0.1455 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 Neighbor list builds = 13 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 : 997522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997522 -16.655528 -16.655528 -61.083311 17.449297 -13.047664 -187.65157 -16.655528 0 997600 -16.656082 -16.656082 1.8561593 -1.1206193 0.20861746 6.4804796 -16.656082 0 997700 -16.656086 -16.656086 -0.267835 0.14381555 0.12571141 -1.073032 -16.656086 0 997800 -16.656086 -16.656086 -0.043837391 -0.12606534 -0.1745905 0.16914367 -16.656086 0 997900 -16.656086 -16.656086 0.003664343 -0.013852132 0.017191956 0.0076532047 -16.656086 0 998000 -16.656086 -16.656086 8.6849874e-07 9.5305029e-06 -5.0470577e-06 -1.877949e-06 -16.656086 0 998100 -16.656086 -16.656086 -7.9140724e-09 -2.2502294e-08 -3.5678438e-08 3.4438515e-08 -16.656086 0 998200 -16.656086 -16.656086 -1.7049176e-09 -2.584572e-09 2.0740698e-10 -2.7375878e-09 -16.656086 0 998208 -16.656086 -16.656086 -1.28813e-10 -1.2912583e-09 -4.9519237e-10 1.4000116e-09 -16.656086 0 Loop time of 0.98291 on 1 procs for 686 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6555283046 -16.6560860537 -16.6560860537 Force two-norm initial, final = 0.117808 1.41194e-12 Force max component initial, final = 0.110736 8.26182e-13 Final line search alpha, max atom move = 1 8.26182e-13 Iterations, force evaluations = 686 1371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82945 | 0.82945 | 0.82945 | 0.0 | 84.39 Neigh | 0.013803 | 0.013803 | 0.013803 | 0.0 | 1.40 Comm | 0.03653 | 0.03653 | 0.03653 | 0.0 | 3.72 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.07 Other | | 0.1023 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62876 ave 62876 max 62876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62876 Ave neighs/atom = 542.034 Neighbor list builds = 13 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998208 -16.663917 -16.663917 -69.217702 18.173543 -14.823473 -211.00318 -16.663917 0 998300 -16.664638 -16.664638 0.25541963 0.1320127 -0.90353064 1.5377768 -16.664638 0 998400 -16.664638 -16.664638 0.15339719 0.27213553 0.23250391 -0.044447874 -16.664638 0 998500 -16.664638 -16.664638 0.0051638079 0.0038783022 0.0087797247 0.002833397 -16.664638 0 998587 -16.664638 -16.664638 0.0011685403 0.00073354067 0.001664407 0.0011076732 -16.664638 0 Loop time of 0.560938 on 1 procs for 379 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6639168921 -16.6646384798 -16.6646384798 Force two-norm initial, final = 0.132493 1.25889e-06 Force max component initial, final = 0.124469 9.81454e-07 Final line search alpha, max atom move = 1 9.81454e-07 Iterations, force evaluations = 379 757 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46361 | 0.46361 | 0.46361 | 0.0 | 82.65 Neigh | 0.018284 | 0.018284 | 0.018284 | 0.0 | 3.26 Comm | 0.021065 | 0.021065 | 0.021065 | 0.0 | 3.76 Output | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.01 Modify | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.06 Other | | 0.05756 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62940 ave 62940 max 62940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62940 Ave neighs/atom = 542.586 Neighbor list builds = 15 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 : 998587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998587 -16.67322 -16.67322 -74.950979 17.563322 -16.581771 -225.83449 -16.67322 0 998600 -16.673908 -16.673908 -9.6598458 4.1226626 -11.369574 -21.732626 -16.673908 0 998700 -16.674065 -16.674065 1.2838091 7.2564797 -2.0294273 -1.3756251 -16.674065 0 998800 -16.674068 -16.674068 0.13498837 0.13349305 0.10578579 0.16568628 -16.674068 0 998900 -16.674068 -16.674068 -0.0015408139 -0.0017152343 0.00097860857 -0.0038858161 -16.674068 0 998942 -16.674068 -16.674068 -7.9557226e-07 9.8606723e-06 6.6635314e-07 -1.2913742e-05 -16.674068 0 Loop time of 0.560102 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6732202025 -16.6740677192 -16.6740677192 Force two-norm initial, final = 0.141903 2.66934e-07 Force max component initial, final = 0.133162 6.36932e-08 Final line search alpha, max atom move = 0.5 3.18466e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46175 | 0.46175 | 0.46175 | 0.0 | 82.44 Neigh | 0.017751 | 0.017751 | 0.017751 | 0.0 | 3.17 Comm | 0.021154 | 0.021154 | 0.021154 | 0.0 | 3.78 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.08 Other | | 0.05889 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 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 : 998942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998942 -16.682923 -16.682923 -75.489812 16.236756 -15.2822 -227.42399 -16.682923 0 999000 -16.683788 -16.683788 1.2875287 3.1963833 -0.95172406 1.617927 -16.683788 0 999100 -16.683801 -16.683801 -0.68242867 -0.77433433 -0.14940461 -1.1235471 -16.683801 0 999200 -16.683801 -16.683801 -0.13272838 0.0091384821 -0.33081884 -0.076504767 -16.683801 0 999300 -16.683802 -16.683802 -0.014667806 0.023368897 -0.037899977 -0.02947234 -16.683802 0 999400 -16.683802 -16.683802 -0.00037408781 0.0006726752 -0.0017120805 -8.2858131e-05 -16.683802 0 999500 -16.683802 -16.683802 -6.6141905e-05 -9.8857072e-05 -0.00011233275 1.276411e-05 -16.683802 0 999600 -16.683802 -16.683802 -1.6455667e-05 -8.2691651e-08 -1.9470053e-05 -2.9814256e-05 -16.683802 0 999653 -16.683802 -16.683802 1.2656978e-08 -6.725154e-07 7.4108601e-07 -3.0599671e-08 -16.683802 0 Loop time of 1.08142 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6829234136 -16.6838015641 -16.6838015641 Force two-norm initial, final = 0.14295 1.1386e-09 Force max component initial, final = 0.134039 4.36616e-10 Final line search alpha, max atom move = 0.5 2.18308e-10 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9006 | 0.9006 | 0.9006 | 0.0 | 83.28 Neigh | 0.027102 | 0.027102 | 0.027102 | 0.0 | 2.51 Comm | 0.040131 | 0.040131 | 0.040131 | 0.0 | 3.71 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.07 Other | | 0.1127 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63090 ave 63090 max 63090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63090 Ave neighs/atom = 543.879 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999653 -16.692133 -16.692133 -70.346428 12.716882 -14.277951 -209.47822 -16.692133 0 999700 -16.692859 -16.692859 -1.0887811 -12.557032 15.981711 -6.6910224 -16.692859 0 999800 -16.692883 -16.692883 0.81908768 -0.14278093 2.3890896 0.21095436 -16.692883 0 999900 -16.692883 -16.692883 0.16747363 0.23204915 0.19341512 0.076956632 -16.692883 0 1000000 -16.692883 -16.692883 -0.015530077 -0.022582155 -0.049073445 0.025065368 -16.692883 0 1000060 -16.692883 -16.692883 -0.00083338903 0.00017514722 -0.0024601813 -0.00021513296 -16.692883 0 Loop time of 0.664608 on 1 procs for 407 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6921331183 -16.6928831647 -16.6928831647 Force two-norm initial, final = 0.131718 2.48276e-06 Force max component initial, final = 0.123408 1.44886e-06 Final line search alpha, max atom move = 1 1.44886e-06 Iterations, force evaluations = 407 813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54609 | 0.54609 | 0.54609 | 0.0 | 82.17 Neigh | 0.020421 | 0.020421 | 0.020421 | 0.0 | 3.07 Comm | 0.025456 | 0.025456 | 0.025456 | 0.0 | 3.83 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.07 Other | | 0.07208 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 Neighbor list builds = 17 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 : 1000060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000060 -16.699507 -16.699507 -56.618372 5.7365632 -10.361021 -165.23066 -16.699507 0 1000100 -16.699947 -16.699947 -6.4922855 -2.5454886 -5.6200353 -11.311333 -16.699947 0 1000200 -16.699964 -16.699964 -0.30102301 0.15460697 0.22952773 -1.2872037 -16.699964 0 1000300 -16.699964 -16.699964 -0.21214111 -0.39794194 0.49858284 -0.73706424 -16.699964 0 1000400 -16.699964 -16.699964 -0.0088869054 -0.00070875955 0.010714643 -0.036666599 -16.699964 0 1000500 -16.699964 -16.699964 -0.0022086793 -0.011838173 -0.0023106338 0.0075227684 -16.699964 0 1000600 -16.699964 -16.699964 0.0015256225 -0.0018392034 0.0061846436 0.00023142722 -16.699964 0 1000614 -16.699964 -16.699964 0.00012933104 0.00092773991 -8.271383e-05 -0.00045703297 -16.699964 0 Loop time of 0.914386 on 1 procs for 554 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 = -16.6995071273 -16.6999641428 -16.6999641428 Force two-norm initial, final = 0.10372 7.64323e-07 Force max component initial, final = 0.0973024 5.46109e-07 Final line search alpha, max atom move = 1 5.46109e-07 Iterations, force evaluations = 554 1107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76117 | 0.76117 | 0.76117 | 0.0 | 83.24 Neigh | 0.015831 | 0.015831 | 0.015831 | 0.0 | 1.73 Comm | 0.034671 | 0.034671 | 0.034671 | 0.0 | 3.79 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.07 Other | | 0.1019 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 Neighbor list builds = 13 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000614 -16.703477 -16.703477 -29.561862 -0.29195839 -2.6389639 -85.754665 -16.703477 0 1000700 -16.703597 -16.703597 -2.8137342 -2.82687 -2.2209491 -3.3933837 -16.703597 0 1000800 -16.703598 -16.703598 -0.8817229 -0.28484816 -0.77819469 -1.5821258 -16.703598 0 1000900 -16.703598 -16.703598 0.19259819 0.19077768 0.13982054 0.24719636 -16.703598 0 1001000 -16.703598 -16.703598 -0.066105078 -0.036156805 -0.059447454 -0.10271097 -16.703598 0 1001100 -16.703598 -16.703598 0.0045834393 0.004445435 0.00033404351 0.0089708393 -16.703598 0 1001200 -16.703598 -16.703598 6.0943677e-05 3.5484033e-05 8.4397232e-05 6.2949765e-05 -16.703598 0 1001300 -16.703598 -16.703598 5.1025385e-08 1.068263e-06 -6.0949025e-07 -3.0569658e-07 -16.703598 0 1001400 -16.703598 -16.703598 8.0618645e-09 8.044282e-09 8.0291003e-09 8.1122111e-09 -16.703598 0 1001417 -16.703598 -16.703598 -2.9346942e-09 -2.7204833e-09 -2.426149e-09 -3.6574502e-09 -16.703598 0 Loop time of 1.25873 on 1 procs for 803 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7034769081 -16.7035983051 -16.7035983051 Force two-norm initial, final = 0.0538225 3.43869e-12 Force max component initial, final = 0.0504848 2.15327e-12 Final line search alpha, max atom move = 1 2.15327e-12 Iterations, force evaluations = 803 1605 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.062 | 1.062 | 1.062 | 0.0 | 84.37 Neigh | 0.010401 | 0.010401 | 0.010401 | 0.0 | 0.83 Comm | 0.047354 | 0.047354 | 0.047354 | 0.0 | 3.76 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.02 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.06 Other | | 0.1379 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 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 : 1001417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001417 -16.702935 -16.702935 5.7225652 -6.782298 7.4135609 16.536433 -16.702935 0 1001500 -16.702939 -16.702939 0.0077671591 -0.019834682 0.02018386 0.022952299 -16.702939 0 1001600 -16.702939 -16.702939 -0.0077044577 -0.0067732944 -0.010076578 -0.0062635009 -16.702939 0 1001638 -16.702939 -16.702939 -3.4692172e-05 1.7604011e-05 -5.4559051e-05 -6.7121478e-05 -16.702939 0 Loop time of 0.335134 on 1 procs for 221 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 = -16.7029350023 -16.7029393488 -16.7029393488 Force two-norm initial, final = 0.0119224 1.66533e-07 Force max component initial, final = 0.00973375 3.95091e-08 Final line search alpha, max atom move = 1 3.95091e-08 Iterations, force evaluations = 221 442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28337 | 0.28337 | 0.28337 | 0.0 | 84.56 Neigh | 0.0030148 | 0.0030148 | 0.0030148 | 0.0 | 0.90 Comm | 0.012518 | 0.012518 | 0.012518 | 0.0 | 3.74 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.07 Other | | 0.03594 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 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 : 1001638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001638 -16.698038 -16.698038 39.362266 -16.648963 16.635822 118.09994 -16.698038 0 1001700 -16.698247 -16.698247 -4.6611194 -5.3783166 -11.234819 2.629777 -16.698247 0 1001800 -16.69825 -16.69825 -0.13206279 0.21405082 -0.25515308 -0.3550861 -16.69825 0 1001900 -16.69825 -16.69825 0.01014604 -0.052463383 0.055033421 0.027868083 -16.69825 0 1002000 -16.69825 -16.69825 0.00037722249 0.003203763 -0.0029669056 0.00089481009 -16.69825 0 1002100 -16.69825 -16.69825 -0.0033401248 -0.0034787411 -0.0046554153 -0.0018862179 -16.69825 0 1002200 -16.69825 -16.69825 0.00042221516 0.00037087088 0.00047687636 0.00041889823 -16.69825 0 1002300 -16.69825 -16.69825 -8.1142682e-07 -7.5801601e-07 -7.1396645e-07 -9.6229798e-07 -16.69825 0 1002391 -16.69825 -16.69825 -9.8870929e-07 5.3519502e-08 -1.4619104e-06 -1.557737e-06 -16.69825 0 Loop time of 1.12549 on 1 procs for 753 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.698037727 -16.6982500436 -16.6982500436 Force two-norm initial, final = 0.0754589 1.26331e-09 Force max component initial, final = 0.0695185 9.16899e-10 Final line search alpha, max atom move = 1 9.16899e-10 Iterations, force evaluations = 753 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95378 | 0.95378 | 0.95378 | 0.0 | 84.74 Neigh | 0.008707 | 0.008707 | 0.008707 | 0.0 | 0.77 Comm | 0.041907 | 0.041907 | 0.041907 | 0.0 | 3.72 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.06 Other | | 0.1202 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63090 ave 63090 max 63090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63090 Ave neighs/atom = 543.879 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 : 1002391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002391 -16.690185 -16.690185 67.700712 -20.731554 23.546057 200.28763 -16.690185 0 1002400 -16.690624 -16.690624 -41.103288 53.523651 -104.53501 -72.298506 -16.690624 0 1002500 -16.69075 -16.69075 -2.1428685 -4.7264358 -0.32461352 -1.3775561 -16.69075 0 1002600 -16.69075 -16.69075 -0.50946572 -0.46962859 -0.18922957 -0.86953901 -16.69075 0 1002700 -16.69075 -16.69075 -0.36366786 -0.56796974 -0.4517743 -0.071259542 -16.69075 0 1002800 -16.69075 -16.69075 0.037228117 0.021947188 0.044354832 0.045382331 -16.69075 0 1002900 -16.69075 -16.69075 -0.00038931181 0.001190097 -0.0024132109 5.5178432e-05 -16.69075 0 1003000 -16.69075 -16.69075 -6.4943782e-05 0.00033695778 0.00011803531 -0.00064982444 -16.69075 0 1003100 -16.69075 -16.69075 2.1676755e-06 -4.6588832e-05 9.6660849e-05 -4.356899e-05 -16.69075 0 1003116 -16.69075 -16.69075 -3.0772737e-07 1.3026087e-07 -1.1415858e-07 -9.3928441e-07 -16.69075 0 Loop time of 1.26266 on 1 procs for 725 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 = -16.6901852567 -16.6907504971 -16.6907504971 Force two-norm initial, final = 0.126832 1.66737e-08 Force max component initial, final = 0.11792 4.78672e-09 Final line search alpha, max atom move = 0.5 2.39336e-09 Iterations, force evaluations = 725 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0616 | 1.0616 | 1.0616 | 0.0 | 84.08 Neigh | 0.02049 | 0.02049 | 0.02049 | 0.0 | 1.62 Comm | 0.045528 | 0.045528 | 0.045528 | 0.0 | 3.61 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.06 Other | | 0.134 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63098 ave 63098 max 63098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63098 Ave neighs/atom = 543.948 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 : 1003116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003116 -16.681074 -16.681074 82.360278 -22.905804 26.996648 242.98999 -16.681074 0 1003200 -16.681879 -16.681879 -4.0694941 -5.7123152 -8.9534657 2.4572985 -16.681879 0 1003300 -16.681883 -16.681883 0.070998985 0.22656592 -0.12463264 0.11106368 -16.681883 0 1003400 -16.681883 -16.681883 0.077884437 0.26130791 0.011683348 -0.039337951 -16.681883 0 1003500 -16.681883 -16.681883 -0.0017417499 -0.015534087 0.0015110263 0.0087978111 -16.681883 0 1003600 -16.681883 -16.681883 -0.0019616579 0.00019069089 -0.0052450797 -0.00083058479 -16.681883 0 1003700 -16.681883 -16.681883 -0.00027844224 -0.00045095614 -0.00012502318 -0.00025934739 -16.681883 0 1003769 -16.681883 -16.681883 0.00049709766 0.0009160828 -0.00098026688 0.0015554771 -16.681883 0 Loop time of 1.03833 on 1 procs for 653 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 = -16.6810742307 -16.6818826145 -16.6818826145 Force two-norm initial, final = 0.153622 1.22497e-06 Force max component initial, final = 0.143106 9.16019e-07 Final line search alpha, max atom move = 1 9.16019e-07 Iterations, force evaluations = 653 1305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86776 | 0.86776 | 0.86776 | 0.0 | 83.57 Neigh | 0.01654 | 0.01654 | 0.01654 | 0.0 | 1.59 Comm | 0.039269 | 0.039269 | 0.039269 | 0.0 | 3.78 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.07 Other | | 0.1139 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 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 : 1003769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003769 -16.671963 -16.671963 83.267986 -27.773542 25.99884 251.57866 -16.671963 0 1003800 -16.672761 -16.672761 1.3143759 -0.088344248 0.12531649 3.9061555 -16.672761 0 1003900 -16.67282 -16.67282 1.1190167 1.052398 0.95991691 1.3447353 -16.67282 0 1004000 -16.672821 -16.672821 -0.0040011009 0.0087762938 -0.015618865 -0.0051607319 -16.672821 0 1004100 -16.672821 -16.672821 -1.2371844e-05 -9.4175815e-05 1.9334465e-05 3.7725817e-05 -16.672821 0 1004200 -16.672821 -16.672821 -1.5537317e-07 -3.1989735e-07 -1.3852856e-07 -7.6936111e-09 -16.672821 0 1004220 -16.672821 -16.672821 -2.5205444e-09 3.2720337e-09 -3.8645756e-09 -6.9690914e-09 -16.672821 0 Loop time of 0.750107 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 = linesearch alpha is zero Energy initial, next-to-last, final = -16.6719627888 -16.6728206023 -16.6728206023 Force two-norm initial, final = 0.159159 2.50005e-11 Force max component initial, final = 0.148222 5.72779e-12 Final line search alpha, max atom move = 0.5 2.86389e-12 Iterations, force evaluations = 451 901 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61812 | 0.61812 | 0.61812 | 0.0 | 82.40 Neigh | 0.02122 | 0.02122 | 0.02122 | 0.0 | 2.83 Comm | 0.028528 | 0.028528 | 0.028528 | 0.0 | 3.80 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.07 Other | | 0.08162 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004220 -16.663571 -16.663571 80.584968 -24.911176 23.835647 242.83043 -16.663571 0 1004300 -16.664335 -16.664335 3.1800025 2.6753363 6.0410991 0.82357208 -16.664335 0 1004400 -16.664345 -16.664345 -0.13855058 -0.18152777 -0.48237788 0.24825391 -16.664345 0 1004500 -16.664345 -16.664345 -0.058221393 -0.063529893 -0.0035589366 -0.10757535 -16.664345 0 1004600 -16.664345 -16.664345 0.00085837328 -0.0048684573 -0.0052051688 0.012648746 -16.664345 0 1004610 -16.664345 -16.664345 9.1031753e-05 0.00050244983 0.0004801705 -0.00070952507 -16.664345 0 Loop time of 0.649334 on 1 procs for 390 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.663571257 -16.6643447824 -16.6643447824 Force two-norm initial, final = 0.15309 1.07386e-06 Force max component initial, final = 0.143127 4.18185e-07 Final line search alpha, max atom move = 1 4.18185e-07 Iterations, force evaluations = 390 779 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53478 | 0.53478 | 0.53478 | 0.0 | 82.36 Neigh | 0.017404 | 0.017404 | 0.017404 | 0.0 | 2.68 Comm | 0.024893 | 0.024893 | 0.024893 | 0.0 | 3.83 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.06 Other | | 0.07176 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63066 ave 63066 max 63066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63066 Ave neighs/atom = 543.672 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 : 1004610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004610 -16.656269 -16.656269 70.393754 -23.522233 20.593589 214.10991 -16.656269 0 1004700 -16.656876 -16.656876 -1.2917708 -4.2136659 1.9767852 -1.6384318 -16.656876 0 1004800 -16.656878 -16.656878 0.21067078 0.6202207 0.24687432 -0.23508267 -16.656878 0 1004900 -16.656878 -16.656878 0.024659465 0.11584699 0.063622301 -0.1054909 -16.656878 0 1005000 -16.656878 -16.656878 -0.00036139148 -0.0010513525 -0.00097981086 0.00094698893 -16.656878 0 1005100 -16.656878 -16.656878 -7.9093158e-07 2.3403833e-05 1.8756234e-05 -4.4532862e-05 -16.656878 0 1005200 -16.656878 -16.656878 -4.8725584e-06 -6.8307297e-06 -7.7846766e-06 -2.2688232e-09 -16.656878 0 1005298 -16.656878 -16.656878 -4.1368733e-06 -5.1265982e-06 -5.0719076e-06 -2.2121142e-06 -16.656878 0 Loop time of 1.07992 on 1 procs for 688 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6562689833 -16.6568777306 -16.6568777306 Force two-norm initial, final = 0.135077 4.67482e-09 Force max component initial, final = 0.12625 3.02422e-09 Final line search alpha, max atom move = 1 3.02422e-09 Iterations, force evaluations = 688 1375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90047 | 0.90047 | 0.90047 | 0.0 | 83.38 Neigh | 0.020395 | 0.020395 | 0.020395 | 0.0 | 1.89 Comm | 0.041152 | 0.041152 | 0.041152 | 0.0 | 3.81 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.06 Other | | 0.1171 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 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 : 1005298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005298 -16.650194 -16.650194 59.138652 -19.962257 16.783953 180.59426 -16.650194 0 1005300 -16.650228 -16.650228 11.131971 40.735621 29.940585 -37.280292 -16.650228 0 1005400 -16.650627 -16.650627 0.9454966 -0.65001073 3.55525 -0.068749427 -16.650627 0 1005500 -16.650628 -16.650628 -0.21147276 -0.49952068 0.03730733 -0.17220493 -16.650628 0 1005600 -16.650628 -16.650628 0.0013751168 -0.0099575997 -0.0019624952 0.016045445 -16.650628 0 1005700 -16.650628 -16.650628 0.0018191791 0.0021973732 0.0023364452 0.00092371894 -16.650628 0 1005800 -16.650628 -16.650628 2.8079397e-05 4.3755811e-05 1.5673686e-05 2.4808692e-05 -16.650628 0 1005900 -16.650628 -16.650628 2.0793024e-06 3.5148095e-06 -1.3996218e-06 4.1227194e-06 -16.650628 0 1006000 -16.650628 -16.650628 7.0898169e-08 1.1773929e-07 2.4900761e-08 7.005446e-08 -16.650628 0 1006078 -16.650628 -16.650628 -2.4613643e-11 -3.1584645e-09 1.162238e-09 1.9223856e-09 -16.650628 0 Loop time of 1.27154 on 1 procs for 780 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6501935582 -16.6506277603 -16.6506277603 Force two-norm initial, final = 0.113817 2.87114e-12 Force max component initial, final = 0.106526 1.86375e-12 Final line search alpha, max atom move = 1 1.86375e-12 Iterations, force evaluations = 780 1559 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.068 | 1.068 | 1.068 | 0.0 | 83.99 Neigh | 0.011115 | 0.011115 | 0.011115 | 0.0 | 0.87 Comm | 0.048408 | 0.048408 | 0.048408 | 0.0 | 3.81 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.02 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.07 Other | | 0.143 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 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 : 1006078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006078 -16.645402 -16.645402 46.730764 -16.127862 13.19044 143.12971 -16.645402 0 1006100 -16.645648 -16.645648 1.612396 5.2017818 1.8173062 -2.1818999 -16.645648 0 1006200 -16.645677 -16.645677 -0.6943064 -0.92773972 -1.8849892 0.72980974 -16.645677 0 1006300 -16.645678 -16.645678 0.21568378 0.13235337 -0.18996573 0.7046637 -16.645678 0 1006400 -16.645678 -16.645678 0.054092767 0.12882274 0.00011352416 0.033342035 -16.645678 0 1006500 -16.645678 -16.645678 0.067386414 0.076064004 0.053261337 0.072833899 -16.645678 0 1006600 -16.645678 -16.645678 0.0059869778 0.0061053312 0.0075658834 0.0042897189 -16.645678 0 1006700 -16.645678 -16.645678 0.0020734116 0.0060725684 0.0042959451 -0.0041482786 -16.645678 0 1006797 -16.645678 -16.645678 3.3838208e-07 -1.7472685e-05 1.8171109e-05 3.1672232e-07 -16.645678 0 Loop time of 1.18147 on 1 procs for 719 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6454023782 -16.6456782265 -16.6456782265 Force two-norm initial, final = 0.0901796 7.72839e-08 Force max component initial, final = 0.0844542 1.82772e-08 Final line search alpha, max atom move = 0.5 9.13861e-09 Iterations, force evaluations = 719 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99052 | 0.99052 | 0.99052 | 0.0 | 83.84 Neigh | 0.012495 | 0.012495 | 0.012495 | 0.0 | 1.06 Comm | 0.044896 | 0.044896 | 0.044896 | 0.0 | 3.80 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.07 Other | | 0.1326 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 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 : 1006797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006797 -16.641901 -16.641901 33.884601 -13.250803 9.428555 105.47605 -16.641901 0 1006800 -16.641931 -16.641931 43.363285 10.589063 -4.0423007 123.54309 -16.641931 0 1006900 -16.64205 -16.64205 0.18144927 0.32542663 -0.62212554 0.84104673 -16.64205 0 1007000 -16.64205 -16.64205 0.0012919827 -0.003399954 0.0016183607 0.0056575416 -16.64205 0 1007100 -16.64205 -16.64205 -0.0014414233 -0.0069328646 5.4557385e-05 0.0025540375 -16.64205 0 1007200 -16.64205 -16.64205 1.103751e-05 -2.9155043e-05 0.0001028372 -4.0569627e-05 -16.64205 0 1007300 -16.64205 -16.64205 1.042534e-06 1.2547857e-06 1.8840998e-06 -1.1283439e-08 -16.64205 0 1007400 -16.64205 -16.64205 1.8930389e-07 1.6599116e-07 2.6397951e-07 1.37941e-07 -16.64205 0 1007472 -16.64205 -16.64205 7.7539618e-09 8.8642323e-09 7.2333853e-09 7.1642678e-09 -16.64205 0 Loop time of 1.04941 on 1 procs for 675 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6419005688 -16.6420500943 -16.6420500943 Force two-norm initial, final = 0.0664538 1.53511e-11 Force max component initial, final = 0.0622527 5.23286e-12 Final line search alpha, max atom move = 1 5.23286e-12 Iterations, force evaluations = 675 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88694 | 0.88694 | 0.88694 | 0.0 | 84.52 Neigh | 0.0058548 | 0.0058548 | 0.0058548 | 0.0 | 0.56 Comm | 0.039596 | 0.039596 | 0.039596 | 0.0 | 3.77 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.08 Other | | 0.1161 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 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 : 1007472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007472 -16.639686 -16.639686 21.840346 -8.0202131 6.3738006 67.167449 -16.639686 0 1007500 -16.639743 -16.639743 -3.5888428 -6.0915366 2.9608462 -7.6358379 -16.639743 0 1007600 -16.639747 -16.639747 0.11523895 0.14088851 -0.32394235 0.5287707 -16.639747 0 1007700 -16.639747 -16.639747 0.042078044 0.044211992 0.26991256 -0.18789042 -16.639747 0 1007800 -16.639747 -16.639747 0.018922767 -0.025445365 -0.02064514 0.10285881 -16.639747 0 1007900 -16.639747 -16.639747 0.016584517 0.011535216 0.014216214 0.02400212 -16.639747 0 1008000 -16.639747 -16.639747 6.2984952e-05 0.00044849205 0.00057305317 -0.00083259037 -16.639747 0 1008100 -16.639747 -16.639747 -5.314578e-05 -7.2754358e-05 -6.2448782e-05 -2.4234201e-05 -16.639747 0 1008200 -16.639747 -16.639747 7.0170721e-06 1.0601145e-05 1.0017994e-05 4.3207707e-07 -16.639747 0 1008300 -16.639747 -16.639747 2.5158923e-08 1.787543e-08 2.0608499e-08 3.6992841e-08 -16.639747 0 1008400 -16.639747 -16.639747 9.4649319e-10 1.6568165e-09 1.411853e-09 -2.2918986e-10 -16.639747 0 1008429 -16.639747 -16.639747 -3.3985326e-10 -4.0737106e-10 -1.2683925e-10 -4.8534948e-10 -16.639747 0 Loop time of 1.51467 on 1 procs for 957 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 = -16.6396856863 -16.639746891 -16.639746891 Force two-norm initial, final = 0.0422735 6.41074e-13 Force max component initial, final = 0.0396503 2.86511e-13 Final line search alpha, max atom move = 1 2.86511e-13 Iterations, force evaluations = 957 1911 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2866 | 1.2866 | 1.2866 | 0.0 | 84.94 Neigh | 0.0048888 | 0.0048888 | 0.0048888 | 0.0 | 0.32 Comm | 0.055919 | 0.055919 | 0.055919 | 0.0 | 3.69 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.02 Modify | 0.0010409 | 0.0010409 | 0.0010409 | 0.0 | 0.07 Other | | 0.166 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 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 : 1008429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008429 -16.638739 -16.638739 10.095284 -1.8989011 3.1152095 29.069544 -16.638739 0 1008500 -16.63875 -16.63875 -0.27878763 -1.1547648 -0.69423362 1.0126355 -16.63875 0 1008600 -16.638751 -16.638751 0.059179817 -0.064209824 -0.12598499 0.36773426 -16.638751 0 1008700 -16.638751 -16.638751 0.02524722 0.083434706 0.053875887 -0.061568933 -16.638751 0 1008800 -16.638751 -16.638751 -0.0033906801 0.0018119563 -0.0085166982 -0.0034672983 -16.638751 0 1008900 -16.638751 -16.638751 -9.454716e-08 -1.8281612e-07 -7.2233789e-07 6.2151253e-07 -16.638751 0 1009000 -16.638751 -16.638751 -1.8613855e-07 5.8695986e-07 -9.5033192e-07 -1.9504358e-07 -16.638751 0 1009100 -16.638751 -16.638751 5.0881281e-07 2.434224e-06 -7.873401e-07 -1.2044548e-07 -16.638751 0 1009200 -16.638751 -16.638751 2.728761e-08 7.3725019e-08 8.2344764e-08 -7.4206953e-08 -16.638751 0 1009206 -16.638751 -16.638751 6.2305074e-08 2.1279907e-08 1.2399108e-08 1.5323621e-07 -16.638751 0 Loop time of 1.31546 on 1 procs for 777 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 = -16.6387389948 -16.6387506507 -16.6387506507 Force two-norm initial, final = 0.0182292 1.08193e-10 Force max component initial, final = 0.0171625 9.04701e-11 Final line search alpha, max atom move = 1 9.04701e-11 Iterations, force evaluations = 777 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1159 | 1.1159 | 1.1159 | 0.0 | 84.83 Neigh | 0.0057189 | 0.0057189 | 0.0057189 | 0.0 | 0.43 Comm | 0.048094 | 0.048094 | 0.048094 | 0.0 | 3.66 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.07 Other | | 0.1447 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 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 : 1009206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009206 -16.639058 -16.639058 -3.4128232 0.17342421 -0.97894875 -9.4329451 -16.639058 0 1009300 -16.639059 -16.639059 0.37357434 0.35574026 0.62442935 0.14055341 -16.639059 0 1009400 -16.63906 -16.63906 0.038254609 0.060817661 0.019668953 0.034277213 -16.63906 0 1009500 -16.63906 -16.63906 0.0027348477 0.0026460235 0.0036474103 0.0019111093 -16.63906 0 1009600 -16.63906 -16.63906 -0.00017313752 -0.00025822556 0.00064437665 -0.00090556363 -16.63906 0 1009700 -16.63906 -16.63906 -0.00012074238 -4.4170408e-05 -0.00048843403 0.00017037728 -16.63906 0 1009800 -16.63906 -16.63906 -0.00018033175 -0.00032269528 -6.0703123e-05 -0.00015759686 -16.63906 0 1009900 -16.63906 -16.63906 -3.4983939e-05 0.00010003009 -6.6051708e-05 -0.0001389302 -16.63906 0 1010000 -16.63906 -16.63906 -5.6425994e-05 -4.5979928e-05 -7.0958629e-05 -5.2339425e-05 -16.63906 0 1010047 -16.63906 -16.63906 4.4268355e-09 -1.9239935e-06 1.2863954e-06 6.5087859e-07 -16.63906 0 Loop time of 1.52509 on 1 procs for 841 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 = -16.6390584106 -16.6390595068 -16.6390595068 Force two-norm initial, final = 0.00585255 1.42474e-09 Force max component initial, final = 0.00556948 1.13596e-09 Final line search alpha, max atom move = 1 1.13596e-09 Iterations, force evaluations = 841 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2641 | 1.2641 | 1.2641 | 0.0 | 82.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061713 | 0.061713 | 0.061713 | 0.0 | 4.05 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.00090766 | 0.00090766 | 0.00090766 | 0.0 | 0.06 Other | | 0.1981 | | | 12.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 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 : 1010047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010047 -16.640644 -16.640644 -13.855823 6.3114656 -3.8780512 -44.000885 -16.640644 0 1010100 -16.640672 -16.640672 -0.16869526 0.69846936 0.3663091 -1.5708642 -16.640672 0 1010200 -16.640672 -16.640672 -0.096724518 -0.01959714 0.015039448 -0.28561586 -16.640672 0 1010300 -16.640672 -16.640672 0.080406032 -0.010973268 0.19232153 0.05986984 -16.640672 0 1010400 -16.640672 -16.640672 0.0036756948 0.047796758 0.11020482 -0.1469745 -16.640672 0 1010500 -16.640672 -16.640672 0.0011562687 -0.00015767898 0.011274722 -0.0076482368 -16.640672 0 1010600 -16.640672 -16.640672 0.00013919801 7.5339536e-05 -0.00014134525 0.00048359974 -16.640672 0 1010700 -16.640672 -16.640672 -0.00087653556 -0.00060087381 -0.0014042401 -0.00062449275 -16.640672 0 1010760 -16.640672 -16.640672 6.5949763e-05 0.00010624536 4.3563107e-05 4.8040825e-05 -16.640672 0 Loop time of 1.04918 on 1 procs for 713 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6406441047 -16.6406723791 -16.6406723791 Force two-norm initial, final = 0.0277918 1.13841e-07 Force max component initial, final = 0.0259789 6.27231e-08 Final line search alpha, max atom move = 1 6.27231e-08 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88945 | 0.88945 | 0.88945 | 0.0 | 84.78 Neigh | 0.005883 | 0.005883 | 0.005883 | 0.0 | 0.56 Comm | 0.039403 | 0.039403 | 0.039403 | 0.0 | 3.76 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.07 Other | | 0.1135 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 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 : 1010760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010760 -16.643505 -16.643505 -26.048022 9.6212657 -7.7489388 -80.016394 -16.643505 0 1010800 -16.643591 -16.643591 3.6338166 9.9309524 -2.3838503 3.3543477 -16.643591 0 1010900 -16.643598 -16.643598 0.045848758 0.11884444 -0.063886817 0.082588649 -16.643598 0 1011000 -16.643598 -16.643598 -0.023660007 -0.011746167 0.0075894118 -0.066823265 -16.643598 0 1011100 -16.643598 -16.643598 0.0063484333 -0.00053369915 0.012035368 0.0075436308 -16.643598 0 1011176 -16.643598 -16.643598 -6.6444573e-06 4.8683725e-05 -6.5296723e-05 -3.3203736e-06 -16.643598 0 Loop time of 0.612346 on 1 procs for 416 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6435050119 -16.6435983209 -16.6435983209 Force two-norm initial, final = 0.0503682 8.37009e-08 Force max component initial, final = 0.0472391 3.85436e-08 Final line search alpha, max atom move = 1 3.85436e-08 Iterations, force evaluations = 416 831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51588 | 0.51588 | 0.51588 | 0.0 | 84.25 Neigh | 0.008281 | 0.008281 | 0.008281 | 0.0 | 1.35 Comm | 0.02285 | 0.02285 | 0.02285 | 0.0 | 3.73 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.07 Other | | 0.06482 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 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 : 1011176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011176 -16.647649 -16.647649 -36.958284 12.904967 -10.193235 -113.58658 -16.647649 0 1011200 -16.647824 -16.647824 -20.233042 -16.26489 -13.963641 -30.470597 -16.647824 0 1011300 -16.647842 -16.647842 0.60635191 -0.00033511373 1.1009474 0.71844345 -16.647842 0 1011400 -16.647842 -16.647842 0.080957623 0.3950055 -0.29835842 0.14622579 -16.647842 0 1011500 -16.647842 -16.647842 0.0078447786 0.011961194 0.0092320754 0.0023410667 -16.647842 0 1011536 -16.647842 -16.647842 1.0359835e-05 7.4313243e-05 -3.3119152e-06 -3.9921822e-05 -16.647842 0 Loop time of 0.534586 on 1 procs for 360 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 = -16.6476492181 -16.6478423563 -16.6478423563 Force two-norm initial, final = 0.0714459 8.79679e-07 Force max component initial, final = 0.0670473 2.32199e-07 Final line search alpha, max atom move = 0.5 1.161e-07 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44922 | 0.44922 | 0.44922 | 0.0 | 84.03 Neigh | 0.0081861 | 0.0081861 | 0.0081861 | 0.0 | 1.53 Comm | 0.020149 | 0.020149 | 0.020149 | 0.0 | 3.77 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.06 Other | | 0.05658 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011536 -16.653084 -16.653084 -47.397122 15.247777 -13.193125 -144.24602 -16.653084 0 1011600 -16.6534 -16.6534 -3.2265575 -3.6266463 -2.9327864 -3.12024 -16.6534 0 1011700 -16.653404 -16.653404 -0.29452115 -0.010040547 -0.058718043 -0.81480486 -16.653404 0 1011800 -16.653405 -16.653405 -0.22353051 0.040396765 -0.22599207 -0.48499621 -16.653405 0 1011900 -16.653405 -16.653405 -0.0033508963 0.10599181 -0.11574552 -0.00029898123 -16.653405 0 1012000 -16.653405 -16.653405 -0.0021757719 -0.00021918152 -0.0022040827 -0.0041040516 -16.653405 0 1012100 -16.653405 -16.653405 -0.0047412205 -0.0068871859 -0.0029748796 -0.0043615962 -16.653405 0 1012200 -16.653405 -16.653405 -0.00034901043 -0.00016021886 -0.00056212885 -0.00032468359 -16.653405 0 1012300 -16.653405 -16.653405 0.00042201763 0.00011556983 0.00033589593 0.00081458712 -16.653405 0 1012339 -16.653405 -16.653405 2.0568599e-05 6.5182004e-05 5.550024e-05 -5.8976448e-05 -16.653405 0 Loop time of 1.2335 on 1 procs for 803 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6530839704 -16.6534045113 -16.6534045113 Force two-norm initial, final = 0.0907751 7.50063e-08 Force max component initial, final = 0.0851255 3.8454e-08 Final line search alpha, max atom move = 1 3.8454e-08 Iterations, force evaluations = 803 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0405 | 1.0405 | 1.0405 | 0.0 | 84.35 Neigh | 0.01027 | 0.01027 | 0.01027 | 0.0 | 0.83 Comm | 0.0465 | 0.0465 | 0.0465 | 0.0 | 3.77 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.07 Other | | 0.1352 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62898 ave 62898 max 62898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62898 Ave neighs/atom = 542.224 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012339 -16.659773 -16.659773 -56.316583 18.857021 -15.732506 -172.07426 -16.659773 0 1012400 -16.66023 -16.66023 5.4172393 9.0268849 3.764581 3.4602521 -16.66023 0 1012500 -16.660242 -16.660242 0.68951464 0.28046236 0.192774 1.5953076 -16.660242 0 1012600 -16.660242 -16.660242 -0.68404186 -0.93867002 -0.43397197 -0.67948358 -16.660242 0 1012700 -16.660242 -16.660242 0.034319388 0.13070574 -0.052946264 0.025198692 -16.660242 0 1012800 -16.660242 -16.660242 -0.0011191827 -0.0030613677 -9.2061888e-05 -0.00020411846 -16.660242 0 1012900 -16.660242 -16.660242 0.00022545642 0.00029435676 0.00073832568 -0.00035631319 -16.660242 0 1013000 -16.660242 -16.660242 -1.9130434e-06 1.3850592e-06 -5.9387969e-06 -1.1853925e-06 -16.660242 0 1013091 -16.660242 -16.660242 1.6233161e-10 3.266256e-10 -5.9058212e-10 7.5095136e-10 -16.660242 0 Loop time of 1.18353 on 1 procs for 752 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6597727791 -16.660242286 -16.660242286 Force two-norm initial, final = 0.108422 8.13591e-13 Force max component initial, final = 0.101519 4.43048e-13 Final line search alpha, max atom move = 1 4.43048e-13 Iterations, force evaluations = 752 1503 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9901 | 0.9901 | 0.9901 | 0.0 | 83.66 Neigh | 0.01887 | 0.01887 | 0.01887 | 0.0 | 1.59 Comm | 0.044759 | 0.044759 | 0.044759 | 0.0 | 3.78 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.07 Other | | 0.1288 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 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 : 1013091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013091 -16.667597 -16.667597 -63.989285 20.90213 -17.895102 -194.97488 -16.667597 0 1013100 -16.668029 -16.668029 50.297604 -11.192201 100.5492 61.535812 -16.668029 0 1013200 -16.668209 -16.668209 1.9321818 4.5465931 4.3433319 -3.0933797 -16.668209 0 1013300 -16.668214 -16.668214 0.012424716 0.004559647 0.015373538 0.017340965 -16.668214 0 1013400 -16.668214 -16.668214 6.7589601e-05 -9.4271261e-05 0.00050311789 -0.00020607783 -16.668214 0 1013446 -16.668214 -16.668214 -1.0600919e-06 -6.7080524e-06 1.1424677e-05 -7.8969009e-06 -16.668214 0 Loop time of 0.656299 on 1 procs for 355 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6675968017 -16.6682141104 -16.6682141104 Force two-norm initial, final = 0.122938 6.70141e-08 Force max component initial, final = 0.11499 1.25269e-08 Final line search alpha, max atom move = 0.5 6.26347e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53135 | 0.53135 | 0.53135 | 0.0 | 80.96 Neigh | 0.018869 | 0.018869 | 0.018869 | 0.0 | 2.88 Comm | 0.020836 | 0.020836 | 0.020836 | 0.0 | 3.17 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.05 Other | | 0.0848 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62931 ave 62931 max 62931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62931 Ave neighs/atom = 542.509 Neighbor list builds = 17 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 : 1013446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013446 -16.676293 -16.676293 -70.702159 21.317186 -20.099067 -213.3246 -16.676293 0 1013500 -16.677013 -16.677013 2.7455221 3.2963338 2.1006215 2.839611 -16.677013 0 1013600 -16.677032 -16.677032 -0.0788868 -0.051208934 -0.11029366 -0.075157804 -16.677032 0 1013700 -16.677032 -16.677032 -0.0016551697 0.003932932 -0.010258797 0.0013603563 -16.677032 0 1013800 -16.677032 -16.677032 -2.7505104e-06 0.00054478775 -0.00056389205 1.0852774e-05 -16.677032 0 1013900 -16.677032 -16.677032 0.0012083925 0.001279746 0.0011261252 0.0012193061 -16.677032 0 1014000 -16.677032 -16.677032 -6.6793734e-05 -9.7141986e-06 -0.00012459506 -6.6071938e-05 -16.677032 0 1014047 -16.677032 -16.677032 6.0138031e-05 7.3718892e-05 4.7366394e-05 5.9328807e-05 -16.677032 0 Loop time of 1.14444 on 1 procs for 601 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.676292825 -16.6770317986 -16.6770317986 Force two-norm initial, final = 0.134351 6.33317e-08 Force max component initial, final = 0.125764 4.34379e-08 Final line search alpha, max atom move = 1 4.34379e-08 Iterations, force evaluations = 601 1201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96833 | 0.96833 | 0.96833 | 0.0 | 84.61 Neigh | 0.02958 | 0.02958 | 0.02958 | 0.0 | 2.58 Comm | 0.035249 | 0.035249 | 0.035249 | 0.0 | 3.08 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.05 Other | | 0.1105 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62971 ave 62971 max 62971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62971 Ave neighs/atom = 542.853 Neighbor list builds = 27 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 : 1014047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014047 -16.685355 -16.685355 -72.191547 20.487195 -22.537204 -214.52463 -16.685355 0 1014100 -16.686092 -16.686092 2.5015984 2.0778489 3.2636047 2.1633417 -16.686092 0 1014200 -16.686122 -16.686122 -0.42261302 -0.32572294 -0.49127227 -0.45084384 -16.686122 0 1014300 -16.686122 -16.686122 -0.34613125 -0.9707216 -0.32873953 0.26106738 -16.686122 0 1014400 -16.686122 -16.686122 0.04362338 -1.3051285 0.26239845 1.1736002 -16.686122 0 1014500 -16.686122 -16.686122 -0.00226623 -0.00064390215 0.0058870094 -0.012041797 -16.686122 0 1014600 -16.686122 -16.686122 -0.0016181285 -0.00024009857 -0.0034642356 -0.0011500514 -16.686122 0 Loop time of 0.874008 on 1 procs for 553 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6853550845 -16.6861223271 -16.6861223271 Force two-norm initial, final = 0.135371 2.24148e-06 Force max component initial, final = 0.126419 2.04079e-06 Final line search alpha, max atom move = 1 2.04079e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72216 | 0.72216 | 0.72216 | 0.0 | 82.63 Neigh | 0.021243 | 0.021243 | 0.021243 | 0.0 | 2.43 Comm | 0.033385 | 0.033385 | 0.033385 | 0.0 | 3.82 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.06 Other | | 0.09654 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 Neighbor list builds = 17 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 : 1014600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014600 -16.693879 -16.693879 -66.079695 19.214206 -22.111217 -195.34207 -16.693879 0 1014700 -16.694521 -16.694521 0.79274152 -1.4317901 3.8610961 -0.051081463 -16.694521 0 1014800 -16.694523 -16.694523 1.2602991 -0.010863597 2.4221906 1.3695702 -16.694523 0 1014900 -16.694525 -16.694525 -0.093456029 1.2043588 -1.6751289 0.19040199 -16.694525 0 1015000 -16.694525 -16.694525 0.015103023 0.028717478 0.031137101 -0.01454551 -16.694525 0 1015100 -16.694525 -16.694525 -0.00067569578 -0.0028945338 -0.0013143096 0.0021817561 -16.694525 0 1015200 -16.694525 -16.694525 2.4151845e-05 0.0001384039 5.0280152e-05 -0.00011622851 -16.694525 0 1015253 -16.694525 -16.694525 2.0308377e-05 1.734991e-05 2.6818514e-05 1.6756709e-05 -16.694525 0 Loop time of 1.09028 on 1 procs for 653 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 = -16.6938788405 -16.6945251948 -16.6945251948 Force two-norm initial, final = 0.123562 2.13959e-08 Force max component initial, final = 0.115068 1.57931e-08 Final line search alpha, max atom move = 1 1.57931e-08 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89108 | 0.89108 | 0.89108 | 0.0 | 81.73 Neigh | 0.039497 | 0.039497 | 0.039497 | 0.0 | 3.62 Comm | 0.046185 | 0.046185 | 0.046185 | 0.0 | 4.24 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.07 Other | | 0.1127 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63074 ave 63074 max 63074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63074 Ave neighs/atom = 543.741 Neighbor list builds = 13 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015253 -16.700532 -16.700532 -50.181451 16.012904 -18.670068 -147.88719 -16.700532 0 1015300 -16.700894 -16.700894 -3.4834857 -5.8912841 -7.2407752 2.6816023 -16.700894 0 1015400 -16.700904 -16.700904 -0.20607276 -0.57328906 0.67748246 -0.72241167 -16.700904 0 1015500 -16.700904 -16.700904 -0.17045247 -0.64462679 -0.13739855 0.27066794 -16.700904 0 1015600 -16.700904 -16.700904 -0.037337716 0.15274384 -0.26698065 0.0022236586 -16.700904 0 1015700 -16.700904 -16.700904 -0.11312019 -0.074852233 -0.13792622 -0.12658211 -16.700904 0 1015769 -16.700904 -16.700904 0.0011798301 0.0011193749 0.0018338233 0.00058629217 -16.700904 0 Loop time of 1.00046 on 1 procs for 516 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 = -16.700532173 -16.700903858 -16.700903858 Force two-norm initial, final = 0.0938991 1.6173e-06 Force max component initial, final = 0.0870823 1.07963e-06 Final line search alpha, max atom move = 1 1.07963e-06 Iterations, force evaluations = 516 1031 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84895 | 0.84895 | 0.84895 | 0.0 | 84.86 Neigh | 0.011765 | 0.011765 | 0.011765 | 0.0 | 1.18 Comm | 0.033891 | 0.033891 | 0.033891 | 0.0 | 3.39 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.05 Other | | 0.1052 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 Neighbor list builds = 9 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 : 1015769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015769 -16.703747 -16.703747 -23.613974 10.840823 -11.825319 -69.857427 -16.703747 0 1015800 -16.703823 -16.703823 1.8875016 13.989034 -3.1002386 -5.2262909 -16.703823 0 1015900 -16.703827 -16.703827 -0.69423298 -0.70401773 -0.0075083828 -1.3711728 -16.703827 0 1016000 -16.703827 -16.703827 -0.095960049 -0.10017175 -0.086495006 -0.10121339 -16.703827 0 1016100 -16.703827 -16.703827 -0.00098878549 0.005897247 0.00022400919 -0.0090876126 -16.703827 0 1016200 -16.703827 -16.703827 0.003209843 0.0034792906 0.0010126061 0.0051376323 -16.703827 0 1016300 -16.703827 -16.703827 -0.0003341408 -0.00099051035 0.00095311431 -0.00096502636 -16.703827 0 1016400 -16.703827 -16.703827 -0.00012042375 0.00091582948 -0.00079431778 -0.00048278296 -16.703827 0 1016500 -16.703827 -16.703827 0.00019529381 0.00014880498 0.00019616432 0.00024091215 -16.703827 0 1016600 -16.703827 -16.703827 2.3079344e-05 5.6081358e-05 -1.4131046e-05 2.7287719e-05 -16.703827 0 1016609 -16.703827 -16.703827 -3.5638409e-06 -1.0461055e-05 -1.2395188e-05 1.216472e-05 -16.703827 0 Loop time of 1.48091 on 1 procs for 840 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7037467475 -16.7038273454 -16.7038273454 Force two-norm initial, final = 0.0448365 1.76433e-08 Force max component initial, final = 0.0411242 7.29637e-09 Final line search alpha, max atom move = 1 7.29637e-09 Iterations, force evaluations = 840 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2673 | 1.2673 | 1.2673 | 0.0 | 85.58 Neigh | 0.016651 | 0.016651 | 0.016651 | 0.0 | 1.12 Comm | 0.057989 | 0.057989 | 0.057989 | 0.0 | 3.92 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 0.06 Other | | 0.1378 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 1016609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016609 -16.702432 -16.702432 11.675447 4.3679147 -2.577892 33.236317 -16.702432 0 1016700 -16.702449 -16.702449 0.41655351 -0.0092607728 0.045926366 1.212995 -16.702449 0 1016800 -16.702449 -16.702449 0.38278768 0.23247919 0.25162785 0.66425601 -16.702449 0 1016900 -16.702449 -16.702449 0.070948186 -0.042986075 0.092321638 0.163509 -16.702449 0 1017000 -16.702449 -16.702449 0.00019387375 -1.5761195e-05 0.00039129227 0.00020609016 -16.702449 0 1017100 -16.702449 -16.702449 0.0029916969 0.0019369737 0.0025954319 0.0044426852 -16.702449 0 1017200 -16.702449 -16.702449 -0.0008577499 -0.00081421201 -0.0010939486 -0.00066508912 -16.702449 0 1017300 -16.702449 -16.702449 0.00027587326 0.0003330318 0.00054081692 -4.6228926e-05 -16.702449 0 1017383 -16.702449 -16.702449 3.2244264e-05 3.1050274e-05 3.2146832e-05 3.3535688e-05 -16.702449 0 Loop time of 1.16957 on 1 procs for 774 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7024317501 -16.702448944 -16.702448944 Force two-norm initial, final = 0.0210613 4.14651e-08 Force max component initial, final = 0.0195635 1.97395e-08 Final line search alpha, max atom move = 1 1.97395e-08 Iterations, force evaluations = 774 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98754 | 0.98754 | 0.98754 | 0.0 | 84.44 Neigh | 0.0068591 | 0.0068591 | 0.0068591 | 0.0 | 0.59 Comm | 0.044389 | 0.044389 | 0.044389 | 0.0 | 3.80 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.07 Other | | 0.1298 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 1017383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017383 -16.696767 -16.696767 47.775115 -2.2666563 7.4505729 138.14143 -16.696767 0 1017400 -16.697014 -16.697014 -17.954295 -1.525394 -16.525657 -35.811835 -16.697014 0 1017500 -16.697049 -16.697049 -0.035468627 0.036210507 0.39127981 -0.5338962 -16.697049 0 1017600 -16.697049 -16.697049 0.02777058 -0.035500921 0.035262124 0.083550535 -16.697049 0 1017700 -16.697049 -16.697049 0.00022229331 0.00016447357 -0.000411272 0.00091367834 -16.697049 0 1017800 -16.697049 -16.697049 -0.00070321283 -0.00062834847 -0.00046913693 -0.0010121531 -16.697049 0 1017900 -16.697049 -16.697049 -6.5092247e-06 -2.4164076e-05 -2.937543e-05 3.4011832e-05 -16.697049 0 1017901 -16.697049 -16.697049 -5.5418773e-05 -7.7333778e-06 -8.0453781e-05 -7.806916e-05 -16.697049 0 Loop time of 0.795589 on 1 procs for 518 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 = -16.6967668885 -16.6970493086 -16.6970493086 Force two-norm initial, final = 0.0867728 6.63998e-08 Force max component initial, final = 0.0813171 4.73683e-08 Final line search alpha, max atom move = 1 4.73683e-08 Iterations, force evaluations = 518 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65967 | 0.65967 | 0.65967 | 0.0 | 82.92 Neigh | 0.018066 | 0.018066 | 0.018066 | 0.0 | 2.27 Comm | 0.030443 | 0.030443 | 0.030443 | 0.0 | 3.83 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.07 Other | | 0.08674 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 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 : 1017901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017901 -16.688172 -16.688172 74.271497 -11.736352 14.983849 219.56699 -16.688172 0 1018000 -16.688845 -16.688845 -1.8935469 -3.9621392 -6.5777975 4.8592961 -16.688845 0 1018100 -16.688847 -16.688847 0.98327336 0.65972168 0.50935116 1.7807473 -16.688847 0 1018200 -16.688847 -16.688847 -0.069448598 0.24467096 -0.49272449 0.039707739 -16.688847 0 1018300 -16.688847 -16.688847 -0.036817181 -0.06134576 -0.062724917 0.013619134 -16.688847 0 1018400 -16.688847 -16.688847 -0.001686936 -0.00066373807 -0.00038381215 -0.0040132578 -16.688847 0 1018435 -16.688847 -16.688847 -0.00069472177 -0.00070794152 -0.00080981495 -0.00056640884 -16.688847 0 Loop time of 0.977819 on 1 procs for 534 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 = -16.6881724322 -16.6888474115 -16.6888474115 Force two-norm initial, final = 0.138054 7.17409e-07 Force max component initial, final = 0.129277 4.76943e-07 Final line search alpha, max atom move = 1 4.76943e-07 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81725 | 0.81725 | 0.81725 | 0.0 | 83.58 Neigh | 0.017863 | 0.017863 | 0.017863 | 0.0 | 1.83 Comm | 0.042099 | 0.042099 | 0.042099 | 0.0 | 4.31 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.06 Other | | 0.09993 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62978 ave 62978 max 62978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62978 Ave neighs/atom = 542.914 Neighbor list builds = 16 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 : 1018435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018435 -16.678366 -16.678366 88.916563 -15.75386 18.820777 263.68277 -16.678366 0 1018500 -16.679296 -16.679296 5.062829 6.1798046 1.2598597 7.7488227 -16.679296 0 1018600 -16.679307 -16.679307 0.096790056 -0.077172712 0.2394677 0.12807518 -16.679307 0 1018700 -16.679307 -16.679307 0.0045514534 -0.026861919 0.010722547 0.029793733 -16.679307 0 1018800 -16.679307 -16.679307 0.00061574671 -0.0012324699 0.0025454695 0.00053424055 -16.679307 0 1018900 -16.679307 -16.679307 -0.00012888816 -0.00068338877 0.0001550781 0.00014164619 -16.679307 0 1019000 -16.679307 -16.679307 -5.5253949e-05 4.133994e-05 -0.00010323619 -0.0001038656 -16.679307 0 1019100 -16.679307 -16.679307 7.4400368e-07 1.4403607e-06 3.4832556e-08 7.5681775e-07 -16.679307 0 1019200 -16.679307 -16.679307 -4.2405738e-08 -2.5542861e-08 3.4510064e-08 -1.3618442e-07 -16.679307 0 1019232 -16.679307 -16.679307 1.657636e-07 1.9446385e-07 2.5405167e-07 4.8775271e-08 -16.679307 0 Loop time of 1.24633 on 1 procs for 797 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 = -16.6783656823 -16.6793069917 -16.6793069917 Force two-norm initial, final = 0.16578 2.00425e-10 Force max component initial, final = 0.155306 1.49687e-10 Final line search alpha, max atom move = 1 1.49687e-10 Iterations, force evaluations = 797 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0485 | 1.0485 | 1.0485 | 0.0 | 84.13 Neigh | 0.018347 | 0.018347 | 0.018347 | 0.0 | 1.47 Comm | 0.045823 | 0.045823 | 0.045823 | 0.0 | 3.68 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.02 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.07 Other | | 0.1326 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63018 ave 63018 max 63018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63018 Ave neighs/atom = 543.259 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019232 -16.668611 -16.668611 91.242283 -20.376032 19.931377 274.1715 -16.668611 0 1019300 -16.669599 -16.669599 -0.74357006 7.6485718 9.3438811 -19.223163 -16.669599 0 1019400 -16.669608 -16.669608 -1.3752328 -1.415823 -0.37085915 -2.3390162 -16.669608 0 1019500 -16.669609 -16.669609 0.26397108 0.031457053 0.46571763 0.29473858 -16.669609 0 1019600 -16.669609 -16.669609 -0.013771267 0.06855247 -0.29971267 0.1898464 -16.669609 0 1019700 -16.669609 -16.669609 -0.00017129067 -0.00036512348 -0.00012788329 -2.0865232e-05 -16.669609 0 1019784 -16.669609 -16.669609 7.1060074e-06 1.1325334e-05 8.8265695e-06 1.1661183e-06 -16.669609 0 Loop time of 1.08939 on 1 procs for 552 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 = -16.6686107908 -16.669608805 -16.669608805 Force two-norm initial, final = 0.172415 1.52225e-08 Force max component initial, final = 0.161552 6.6771e-09 Final line search alpha, max atom move = 0.5 3.33855e-09 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8725 | 0.8725 | 0.8725 | 0.0 | 80.09 Neigh | 0.044133 | 0.044133 | 0.044133 | 0.0 | 4.05 Comm | 0.044282 | 0.044282 | 0.044282 | 0.0 | 4.06 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.05 Other | | 0.1278 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63026 ave 63026 max 63026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63026 Ave neighs/atom = 543.328 Neighbor list builds = 19 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019784 -16.674465 -16.674465 -42.25091 -8.8642242 8.3835737 -126.27208 -16.674465 0 1019800 -16.674682 -16.674682 -3.3131432 -4.8439315 -3.5500586 -1.5454394 -16.674682 0 1019900 -16.674714 -16.674714 -1.631364 -4.9985669 -2.380987 2.485462 -16.674714 0 1020000 -16.674716 -16.674716 -0.35430099 0.89260006 -1.4723952 -0.48310786 -16.674716 0 1020100 -16.674716 -16.674716 0.40599302 0.19486751 0.80199309 0.22111846 -16.674716 0 1020200 -16.674716 -16.674716 -0.11006667 0.082972455 -0.19997128 -0.21320117 -16.674716 0 1020300 -16.674716 -16.674716 0.010881653 0.00087958283 0.014724125 0.017041251 -16.674716 0 1020302 -16.674716 -16.674716 0.00075949289 0.012229402 -0.0034261104 -0.0065248127 -16.674716 0 Loop time of 0.789972 on 1 procs for 518 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6744649738 -16.6747162812 -16.6747162812 Force two-norm initial, final = 0.0792875 1.00318e-05 Force max component initial, final = 0.0744375 7.20759e-06 Final line search alpha, max atom move = 1 7.20759e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66232 | 0.66232 | 0.66232 | 0.0 | 83.84 Neigh | 0.011217 | 0.011217 | 0.011217 | 0.0 | 1.42 Comm | 0.030527 | 0.030527 | 0.030527 | 0.0 | 3.86 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.07 Other | | 0.0852 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63066 ave 63066 max 63066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63066 Ave neighs/atom = 543.672 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 : 1020302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020302 -16.664929 -16.664929 82.855283 -26.502206 22.90538 252.16268 -16.664929 0 1020400 -16.665778 -16.665778 0.38441273 -0.418626 0.57280865 0.99905555 -16.665778 0 1020500 -16.665782 -16.665782 0.065796589 0.056584079 0.092842836 0.047962852 -16.665782 0 1020600 -16.665782 -16.665782 0.087072203 0.089014577 0.11242453 0.059777503 -16.665782 0 1020674 -16.665782 -16.665782 2.7641885e-05 0.00020373238 0.00022738478 -0.00034819151 -16.665782 0 Loop time of 0.664484 on 1 procs for 372 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 = -16.6649293762 -16.6657817714 -16.6657817714 Force two-norm initial, final = 0.159167 1.3394e-06 Force max component initial, final = 0.148615 3.1811e-07 Final line search alpha, max atom move = 0.5 1.59055e-07 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55501 | 0.55501 | 0.55501 | 0.0 | 83.52 Neigh | 0.022447 | 0.022447 | 0.022447 | 0.0 | 3.38 Comm | 0.022661 | 0.022661 | 0.022661 | 0.0 | 3.41 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.06 Other | | 0.06388 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020674 -16.65706 -16.65706 75.588024 -23.937815 20.379394 230.32249 -16.65706 0 1020700 -16.657708 -16.657708 -39.013185 -38.927138 -34.672687 -43.43973 -16.657708 0 1020800 -16.657763 -16.657763 0.037436314 0.05155405 0.097671165 -0.036916274 -16.657763 0 1020900 -16.657763 -16.657763 -0.0049005816 0.032684921 0.012617212 -0.060003877 -16.657763 0 1020963 -16.657763 -16.657763 0.00013572126 0.00081137822 -0.00034620968 -5.8004755e-05 -16.657763 0 Loop time of 0.44895 on 1 procs for 289 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6570603028 -16.657762633 -16.657762633 Force two-norm initial, final = 0.145177 1.50687e-06 Force max component initial, final = 0.1358 4.78621e-07 Final line search alpha, max atom move = 1 4.78621e-07 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36859 | 0.36859 | 0.36859 | 0.0 | 82.10 Neigh | 0.015368 | 0.015368 | 0.015368 | 0.0 | 3.42 Comm | 0.017105 | 0.017105 | 0.017105 | 0.0 | 3.81 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.07 Other | | 0.04751 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63066 ave 63066 max 63066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63066 Ave neighs/atom = 543.672 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 : 1020963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020963 -16.650386 -16.650386 65.308304 -20.392438 17.315922 199.00143 -16.650386 0 1021000 -16.65089 -16.65089 17.535289 10.66646 32.503041 9.4363654 -16.65089 0 1021100 -16.650909 -16.650909 -0.38580093 -1.0213487 0.22586473 -0.36191882 -16.650909 0 1021200 -16.65091 -16.65091 -0.0015053942 -0.10490486 0.05468747 0.045701211 -16.65091 0 1021300 -16.65091 -16.65091 0.00013573998 0.0009691294 0.00050649499 -0.0010684045 -16.65091 0 1021400 -16.65091 -16.65091 -3.3928272e-05 -0.00017957891 -0.00053550365 0.00061329774 -16.65091 0 1021500 -16.65091 -16.65091 -0.00048498621 -0.00052933366 -0.00034793464 -0.00057769034 -16.65091 0 1021600 -16.65091 -16.65091 9.3293678e-06 5.3545394e-05 2.9392636e-05 -5.4949928e-05 -16.65091 0 1021700 -16.65091 -16.65091 -1.1876433e-05 -2.9518189e-05 -3.2241225e-05 2.6130116e-05 -16.65091 0 1021800 -16.65091 -16.65091 -1.3693492e-06 -3.0580476e-06 -3.6208657e-07 -6.8791328e-07 -16.65091 0 1021886 -16.65091 -16.65091 1.6754572e-09 1.1590469e-09 3.6368293e-09 2.3049528e-10 -16.65091 0 Loop time of 1.47221 on 1 procs for 923 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 = -16.6503858566 -16.6509095345 -16.6509095345 Force two-norm initial, final = 0.125276 4.1095e-12 Force max component initial, final = 0.117379 2.14581e-12 Final line search alpha, max atom move = 1 2.14581e-12 Iterations, force evaluations = 923 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2289 | 1.2289 | 1.2289 | 0.0 | 83.47 Neigh | 0.01084 | 0.01084 | 0.01084 | 0.0 | 0.74 Comm | 0.060184 | 0.060184 | 0.060184 | 0.0 | 4.09 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.02 Modify | 0.00097418 | 0.00097418 | 0.00097418 | 0.0 | 0.07 Other | | 0.1711 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62978 ave 62978 max 62978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62978 Ave neighs/atom = 542.914 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 : 1021886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021886 -16.644989 -16.644989 52.592068 -17.862258 13.530092 162.10837 -16.644989 0 1021900 -16.645278 -16.645278 -24.752779 21.307443 -58.549901 -37.015878 -16.645278 0 1022000 -16.645339 -16.645339 0.92743606 1.3762161 -0.41841029 1.8245023 -16.645339 0 1022100 -16.64534 -16.64534 -0.19556508 -0.34998759 -0.17066613 -0.066041527 -16.64534 0 1022200 -16.64534 -16.64534 0.16748085 0.23171001 0.12940037 0.14133216 -16.64534 0 1022300 -16.64534 -16.64534 -0.0033605797 0.01978705 -0.052217467 0.022348678 -16.64534 0 1022309 -16.64534 -16.64534 0.015207051 0.015588669 0.023654402 0.0063780809 -16.64534 0 Loop time of 0.659923 on 1 procs for 423 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6449887972 -16.6453396908 -16.6453396908 Force two-norm initial, final = 0.102047 1.78711e-05 Force max component initial, final = 0.0956513 1.39608e-05 Final line search alpha, max atom move = 1 1.39608e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55303 | 0.55303 | 0.55303 | 0.0 | 83.80 Neigh | 0.0092657 | 0.0092657 | 0.0092657 | 0.0 | 1.40 Comm | 0.02481 | 0.02481 | 0.02481 | 0.0 | 3.76 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.07 Other | | 0.07226 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 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 : 1022309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022309 -16.640883 -16.640883 40.427626 -14.061062 10.468352 124.87559 -16.640883 0 1022400 -16.641088 -16.641088 -0.30056478 -4.427286 5.5293075 -2.0037159 -16.641088 0 1022500 -16.64109 -16.64109 1.1995091 1.8367785 0.17740305 1.5843457 -16.64109 0 1022600 -16.64109 -16.64109 0.05385322 0.59527825 -0.72533939 0.2916208 -16.64109 0 1022700 -16.64109 -16.64109 0.0022829931 0.025389475 -0.012684106 -0.0058563901 -16.64109 0 1022800 -16.64109 -16.64109 2.1840849e-05 5.2222842e-05 -0.0002421024 0.0002554021 -16.64109 0 1022900 -16.64109 -16.64109 1.3276677e-07 7.5236487e-08 2.4298298e-07 8.0080833e-08 -16.64109 0 1023000 -16.64109 -16.64109 -1.9888401e-09 -7.1627022e-09 -1.4420893e-09 2.6382711e-09 -16.64109 0 1023020 -16.64109 -16.64109 6.3251003e-09 4.6745777e-09 1.0626206e-08 3.6745172e-09 -16.64109 0 Loop time of 1.19022 on 1 procs for 711 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 = -16.6408825214 -16.6410900777 -16.6410900777 Force two-norm initial, final = 0.078527 7.25377e-12 Force max component initial, final = 0.0737037 6.27306e-12 Final line search alpha, max atom move = 1 6.27306e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0025 | 1.0025 | 1.0025 | 0.0 | 84.23 Neigh | 0.0058501 | 0.0058501 | 0.0058501 | 0.0 | 0.49 Comm | 0.052448 | 0.052448 | 0.052448 | 0.0 | 4.41 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.06 Other | | 0.1284 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 1023020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023020 -16.638056 -16.638056 27.39496 -10.852767 7.299961 85.737685 -16.638056 0 1023100 -16.638156 -16.638156 -3.1863099 -4.1765381 -2.5692975 -2.8130942 -16.638156 0 1023200 -16.638156 -16.638156 -0.016525876 -0.030087781 -0.049823756 0.030333909 -16.638156 0 1023300 -16.638156 -16.638156 -0.00039944913 -0.00049201862 -0.00036297771 -0.00034335105 -16.638156 0 1023360 -16.638156 -16.638156 -7.1562727e-06 -2.3303232e-05 -3.0046642e-05 3.1881055e-05 -16.638156 0 Loop time of 0.518348 on 1 procs for 340 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 = -16.6380563248 -16.6381557342 -16.6381557342 Force two-norm initial, final = 0.0539844 3.96412e-08 Force max component initial, final = 0.0506154 1.8821e-08 Final line search alpha, max atom move = 1 1.8821e-08 Iterations, force evaluations = 340 679 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4371 | 0.4371 | 0.4371 | 0.0 | 84.33 Neigh | 0.0060198 | 0.0060198 | 0.0060198 | 0.0 | 1.16 Comm | 0.019182 | 0.019182 | 0.019182 | 0.0 | 3.70 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.07 Other | | 0.05561 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023360 -16.636498 -16.636498 15.544746 -4.5197945 3.8862365 47.267795 -16.636498 0 1023400 -16.636527 -16.636527 -1.2748861 -0.40240511 -3.017168 -0.40508525 -16.636527 0 1023500 -16.636528 -16.636528 -0.61671801 -1.1524092 -0.81070548 0.11296066 -16.636528 0 1023600 -16.636528 -16.636528 -0.21987838 -0.31031576 -0.24081165 -0.10850774 -16.636528 0 1023700 -16.636528 -16.636528 -0.14354886 -0.27141961 -0.19052754 0.031300549 -16.636528 0 1023800 -16.636528 -16.636528 -0.00026315741 -0.025378815 0.020451062 0.0041382813 -16.636528 0 1023900 -16.636528 -16.636528 0.0018567942 -0.000159396 0.0054298551 0.00029992352 -16.636528 0 1023972 -16.636528 -16.636528 0.00045170834 -0.00037313455 0.00087460229 0.00085365728 -16.636528 0 Loop time of 0.941589 on 1 procs for 612 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 = -16.6364976174 -16.6365284905 -16.6365284905 Force two-norm initial, final = 0.0296692 7.90096e-07 Force max component initial, final = 0.027909 5.16448e-07 Final line search alpha, max atom move = 1 5.16448e-07 Iterations, force evaluations = 612 1223 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79539 | 0.79539 | 0.79539 | 0.0 | 84.47 Neigh | 0.0038488 | 0.0038488 | 0.0038488 | 0.0 | 0.41 Comm | 0.033812 | 0.033812 | 0.033812 | 0.0 | 3.59 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.06 Other | | 0.1078 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 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 : 1023972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023972 -16.636191 -16.636191 3.5740033 -0.60872829 1.3213261 10.009412 -16.636191 0 1024000 -16.636192 -16.636192 -1.0517887 -1.4316449 -0.43632424 -1.287397 -16.636192 0 1024100 -16.636192 -16.636192 -0.067303758 -0.094845661 -0.043999855 -0.063065759 -16.636192 0 1024200 -16.636192 -16.636192 -0.0027228774 -0.011382059 0.00039297963 0.0028204469 -16.636192 0 1024275 -16.636192 -16.636192 6.5616892e-05 6.256869e-05 5.991692e-05 7.4365067e-05 -16.636192 0 Loop time of 0.456938 on 1 procs for 303 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 = -16.6361906411 -16.6361920243 -16.6361920243 Force two-norm initial, final = 0.00628756 9.38781e-08 Force max component initial, final = 0.00591054 4.39125e-08 Final line search alpha, max atom move = 1 4.39125e-08 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38996 | 0.38996 | 0.38996 | 0.0 | 85.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01678 | 0.01678 | 0.01678 | 0.0 | 3.67 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.09 Other | | 0.04971 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 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 : 1024275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024275 -16.637142 -16.637142 -8.7981444 3.3209909 -2.3788391 -27.336585 -16.637142 0 1024300 -16.637151 -16.637151 -0.08005463 1.732554 -4.5770434 2.6043255 -16.637151 0 1024400 -16.637152 -16.637152 0.074697741 0.011449909 0.14012954 0.072513777 -16.637152 0 1024500 -16.637152 -16.637152 0.070671208 0.012899207 0.14482664 0.054287773 -16.637152 0 1024600 -16.637152 -16.637152 0.00016106468 0.0014071389 -0.0013358942 0.00041194933 -16.637152 0 1024637 -16.637152 -16.637152 -4.1767773e-05 -2.0848096e-05 -1.9084747e-05 -8.5370476e-05 -16.637152 0 Loop time of 0.592811 on 1 procs for 362 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6371416574 -16.6371519765 -16.6371519765 Force two-norm initial, final = 0.0171647 3.69702e-07 Force max component initial, final = 0.0161425 9.32534e-08 Final line search alpha, max atom move = 0.5 4.66267e-08 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49806 | 0.49806 | 0.49806 | 0.0 | 84.02 Neigh | 0.0054431 | 0.0054431 | 0.0054431 | 0.0 | 0.92 Comm | 0.022384 | 0.022384 | 0.022384 | 0.0 | 3.78 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.07 Other | | 0.06637 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 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 : 1024637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024637 -16.63935 -16.63935 -19.701853 7.7515794 -4.9874911 -61.869649 -16.63935 0 1024700 -16.639405 -16.639405 0.56898913 1.5745571 0.080377591 0.052032744 -16.639405 0 1024800 -16.639406 -16.639406 0.12005974 -0.072883525 0.086527269 0.34653548 -16.639406 0 1024900 -16.639406 -16.639406 0.019547793 -0.052854934 -0.0053330423 0.11683136 -16.639406 0 1025000 -16.639406 -16.639406 -0.00048627864 -0.0017516805 -0.002390743 0.0026835876 -16.639406 0 1025100 -16.639406 -16.639406 -0.00253462 -0.0023197971 -0.0021434324 -0.0031406305 -16.639406 0 1025200 -16.639406 -16.639406 0.00025039524 6.5044706e-05 -5.9044096e-05 0.00074518511 -16.639406 0 1025300 -16.639406 -16.639406 2.953065e-05 0.0003022691 0.00014200653 -0.00035568367 -16.639406 0 1025343 -16.639406 -16.639406 6.8709258e-08 -1.3246311e-05 1.119899e-05 2.2534485e-06 -16.639406 0 Loop time of 1.191 on 1 procs for 706 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 = -16.6393497677 -16.639405747 -16.639405747 Force two-norm initial, final = 0.0389488 7.09833e-08 Force max component initial, final = 0.0365328 1.32557e-08 Final line search alpha, max atom move = 0.5 6.62785e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0055 | 1.0055 | 1.0055 | 0.0 | 84.43 Neigh | 0.0078592 | 0.0078592 | 0.0078592 | 0.0 | 0.66 Comm | 0.041495 | 0.041495 | 0.041495 | 0.0 | 3.48 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.06 Other | | 0.1352 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 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 : 1025343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025343 -16.642829 -16.642829 -31.680968 10.56686 -8.5847875 -97.024977 -16.642829 0 1025400 -16.642966 -16.642966 0.019256089 0.24256687 -3.6580085 3.4732099 -16.642966 0 1025500 -16.642968 -16.642968 -0.027406637 -0.0012652651 -0.052008221 -0.028946425 -16.642968 0 1025600 -16.642968 -16.642968 -0.017177013 -0.033463191 -0.013626244 -0.004441606 -16.642968 0 1025700 -16.642968 -16.642968 -0.001300926 -0.0023166068 -0.00052739326 -0.001058778 -16.642968 0 1025800 -16.642968 -16.642968 3.55035e-08 2.2991604e-06 -7.2876147e-06 5.0949648e-06 -16.642968 0 1025900 -16.642968 -16.642968 4.2329053e-08 4.1862081e-08 8.9957071e-08 -4.8319928e-09 -16.642968 0 1025908 -16.642968 -16.642968 -1.9496821e-08 -2.6816027e-08 -2.0963162e-08 -1.0711274e-08 -16.642968 0 Loop time of 0.873748 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 = -16.6428291825 -16.6429678666 -16.6429678666 Force two-norm initial, final = 0.060971 2.74135e-11 Force max component initial, final = 0.0572843 1.5829e-11 Final line search alpha, max atom move = 1 1.5829e-11 Iterations, force evaluations = 565 1129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73616 | 0.73616 | 0.73616 | 0.0 | 84.25 Neigh | 0.0090833 | 0.0090833 | 0.0090833 | 0.0 | 1.04 Comm | 0.03274 | 0.03274 | 0.03274 | 0.0 | 3.75 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.07 Other | | 0.09505 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 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 : 1025908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025908 -16.647591 -16.647591 -42.369629 13.570538 -10.823857 -129.85557 -16.647591 0 1026000 -16.647841 -16.647841 2.0462184 -0.74313061 5.1783813 1.7034046 -16.647841 0 1026100 -16.647845 -16.647845 0.14581996 -0.89039797 2.2131882 -0.88533037 -16.647845 0 1026200 -16.647846 -16.647846 -0.013917298 -0.071300157 -0.084007921 0.11355618 -16.647846 0 1026300 -16.647846 -16.647846 -0.00043235682 -0.034015699 0.0052632287 0.027455399 -16.647846 0 1026378 -16.647846 -16.647846 -9.7526373e-06 0.00018673624 -0.0005157989 0.00029980475 -16.647846 0 Loop time of 0.708103 on 1 procs for 470 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6475907809 -16.6478455243 -16.6478455243 Force two-norm initial, final = 0.0815744 7.08759e-07 Force max component initial, final = 0.076653 3.04401e-07 Final line search alpha, max atom move = 1 3.04401e-07 Iterations, force evaluations = 470 939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59633 | 0.59633 | 0.59633 | 0.0 | 84.22 Neigh | 0.0086734 | 0.0086734 | 0.0086734 | 0.0 | 1.22 Comm | 0.026445 | 0.026445 | 0.026445 | 0.0 | 3.73 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.08 Other | | 0.07597 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 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 : 1026378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026378 -16.653642 -16.653642 -52.086677 16.566908 -13.380848 -159.44609 -16.653642 0 1026400 -16.653992 -16.653992 -3.5443673 -0.63492709 -2.7222277 -7.2759469 -16.653992 0 1026500 -16.654037 -16.654037 0.17518762 0.21011184 0.1228288 0.19262222 -16.654037 0 1026600 -16.654037 -16.654037 -0.00068137917 0.00052771521 0.00051264763 -0.0030845004 -16.654037 0 1026700 -16.654037 -16.654037 -0.00014725134 -0.00020223394 -0.00011046301 -0.00012905707 -16.654037 0 1026800 -16.654037 -16.654037 -6.1006738e-07 -5.3597552e-07 -4.1755513e-06 2.8813247e-06 -16.654037 0 1026900 -16.654037 -16.654037 1.0447734e-06 5.2002267e-07 8.6323837e-07 1.7510593e-06 -16.654037 0 1027000 -16.654037 -16.654037 3.9415594e-09 9.1403152e-09 4.2335706e-11 2.6420273e-09 -16.654037 0 1027059 -16.654037 -16.654037 8.6952957e-10 2.4489573e-11 1.2736615e-09 1.3104376e-09 -16.654037 0 Loop time of 1.00298 on 1 procs for 681 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6536423161 -16.6540374179 -16.6540374179 Force two-norm initial, final = 0.100268 1.5576e-12 Force max component initial, final = 0.0940955 7.73352e-13 Final line search alpha, max atom move = 1 7.73352e-13 Iterations, force evaluations = 681 1361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84664 | 0.84664 | 0.84664 | 0.0 | 84.41 Neigh | 0.011877 | 0.011877 | 0.011877 | 0.0 | 1.18 Comm | 0.037464 | 0.037464 | 0.037464 | 0.0 | 3.74 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.07 Other | | 0.1061 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62898 ave 62898 max 62898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62898 Ave neighs/atom = 542.224 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027059 -16.660918 -16.660918 -60.782773 19.081124 -15.635343 -185.7941 -16.660918 0 1027100 -16.661437 -16.661437 7.1303842 23.838481 -1.8286822 -0.61864606 -16.661437 0 1027200 -16.661468 -16.661468 -0.28106093 1.9984508 -2.3958694 -0.44576427 -16.661468 0 1027300 -16.661469 -16.661469 0.22628804 0.76976404 0.63128496 -0.72218488 -16.661469 0 1027400 -16.661469 -16.661469 -0.19128146 -0.3564137 -0.032579895 -0.1848508 -16.661469 0 1027500 -16.661469 -16.661469 -0.00035376617 0.00081246622 -0.0001400225 -0.0017337422 -16.661469 0 1027600 -16.661469 -16.661469 9.2622967e-06 -5.5044293e-05 5.4923912e-05 2.7907271e-05 -16.661469 0 1027700 -16.661469 -16.661469 2.5518883e-06 1.4051918e-06 3.4386992e-06 2.8117738e-06 -16.661469 0 1027800 -16.661469 -16.661469 -1.5988294e-08 -3.6511751e-08 2.7655039e-09 -1.4218634e-08 -16.661469 0 1027825 -16.661469 -16.661469 3.2764317e-09 3.0905614e-08 -1.6990479e-08 -4.0858399e-09 -16.661469 0 Loop time of 1.14514 on 1 procs for 766 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6609178018 -16.6614692085 -16.6614692085 Force two-norm initial, final = 0.116932 2.12353e-11 Force max component initial, final = 0.10961 1.82249e-11 Final line search alpha, max atom move = 1 1.82249e-11 Iterations, force evaluations = 766 1531 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96803 | 0.96803 | 0.96803 | 0.0 | 84.53 Neigh | 0.012061 | 0.012061 | 0.012061 | 0.0 | 1.05 Comm | 0.042403 | 0.042403 | 0.042403 | 0.0 | 3.70 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.07 Other | | 0.1217 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62923 ave 62923 max 62923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62923 Ave neighs/atom = 542.44 Neighbor list builds = 11 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 : 1027825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027825 -16.669264 -16.669264 -67.725387 20.425558 -17.35286 -206.24886 -16.669264 0 1027900 -16.669951 -16.669951 0.61509359 1.1966362 -1.0102562 1.6589008 -16.669951 0 1028000 -16.669963 -16.669963 -0.12740871 -0.096810348 -0.1300514 -0.15536439 -16.669963 0 1028100 -16.669963 -16.669963 -0.086454293 -0.10883862 -0.0032326396 -0.14729162 -16.669963 0 1028200 -16.669963 -16.669963 0.00089669956 0.0016894892 0.0012594044 -0.00025879489 -16.669963 0 1028300 -16.669963 -16.669963 -0.00081593003 -0.00088311601 -0.00072399575 -0.00084067833 -16.669963 0 1028400 -16.669963 -16.669963 0.00018336605 3.8798612e-06 2.678799e-05 0.0005194303 -16.669963 0 1028500 -16.669963 -16.669963 6.909436e-06 3.3782265e-05 1.6739262e-05 -2.9793219e-05 -16.669963 0 1028531 -16.669963 -16.669963 3.3408235e-09 7.1120005e-07 -8.4942135e-07 1.4824377e-07 -16.669963 0 Loop time of 1.20685 on 1 procs for 706 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6692642186 -16.6699632896 -16.6699632896 Force two-norm initial, final = 0.129888 2.89806e-09 Force max component initial, final = 0.121632 5.65336e-10 Final line search alpha, max atom move = 0.5 2.82668e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99383 | 0.99383 | 0.99383 | 0.0 | 82.35 Neigh | 0.02855 | 0.02855 | 0.02855 | 0.0 | 2.37 Comm | 0.049353 | 0.049353 | 0.049353 | 0.0 | 4.09 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.06 Other | | 0.1342 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62916 ave 62916 max 62916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62916 Ave neighs/atom = 542.379 Neighbor list builds = 23 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 : 1028531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028531 -16.67836 -16.67836 -71.899085 20.641298 -18.426046 -217.91251 -16.67836 0 1028600 -16.679141 -16.679141 1.9589986 -6.8189251 -1.4145831 14.110504 -16.679141 0 1028700 -16.679152 -16.679152 0.12505323 -0.11781992 0.29389508 0.19908453 -16.679152 0 1028800 -16.679153 -16.679153 0.012971743 -0.043180081 0.10902737 -0.026932061 -16.679153 0 1028900 -16.679153 -16.679153 -1.5644942e-05 0.00093789008 -0.0014477268 0.00046290194 -16.679153 0 1028949 -16.679153 -16.679153 -0.00010367231 0.00045802248 -0.00020065622 -0.0005683832 -16.679153 0 Loop time of 0.824136 on 1 procs for 418 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 = -16.6783600665 -16.6791525699 -16.6791525699 Force two-norm initial, final = 0.137285 4.54563e-07 Force max component initial, final = 0.128458 3.35075e-07 Final line search alpha, max atom move = 1 3.35075e-07 Iterations, force evaluations = 418 835 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66765 | 0.66765 | 0.66765 | 0.0 | 81.01 Neigh | 0.037457 | 0.037457 | 0.037457 | 0.0 | 4.55 Comm | 0.025056 | 0.025056 | 0.025056 | 0.0 | 3.04 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.05 Other | | 0.09343 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 25 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028949 -16.687567 -16.687567 -72.762655 18.309575 -21.423072 -215.17447 -16.687567 0 1029000 -16.68832 -16.68832 3.1660302 5.6177179 3.6956859 0.18468676 -16.68832 0 1029100 -16.688346 -16.688346 0.062092411 0.00060077478 0.011683961 0.1739925 -16.688346 0 1029200 -16.688346 -16.688346 0.011576786 0.0037015617 0.02282429 0.0082045078 -16.688346 0 1029300 -16.688346 -16.688346 0.0078196906 0.0086579245 0.001480772 0.013320375 -16.688346 0 1029400 -16.688346 -16.688346 0.0019069129 0.00089266395 -0.0024201667 0.0072482414 -16.688346 0 1029500 -16.688346 -16.688346 -0.00040255513 -0.0013161432 -0.00032651151 0.00043498929 -16.688346 0 1029600 -16.688346 -16.688346 -8.4258332e-06 -6.6718447e-06 -6.7033192e-06 -1.1902336e-05 -16.688346 0 1029609 -16.688346 -16.688346 7.0318747e-06 1.1006394e-06 5.0496027e-06 1.4945382e-05 -16.688346 0 Loop time of 1.23027 on 1 procs for 660 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 = -16.6875670563 -16.6883461479 -16.6883461479 Force two-norm initial, final = 0.135678 9.97719e-09 Force max component initial, final = 0.12679 8.80701e-09 Final line search alpha, max atom move = 1 8.80701e-09 Iterations, force evaluations = 660 1319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0083 | 1.0083 | 1.0083 | 0.0 | 81.96 Neigh | 0.036604 | 0.036604 | 0.036604 | 0.0 | 2.98 Comm | 0.06047 | 0.06047 | 0.06047 | 0.0 | 4.92 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.05 Other | | 0.1241 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 Neighbor list builds = 25 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 : 1029609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029609 -16.695833 -16.695833 -63.644844 15.631702 -18.718825 -187.84741 -16.695833 0 1029700 -16.696429 -16.696429 -1.4019499 -4.6957926 -1.63089 2.120833 -16.696429 0 1029800 -16.696431 -16.696431 -0.037358123 -0.8498076 0.050073425 0.68765981 -16.696431 0 1029900 -16.696431 -16.696431 -0.10779124 -0.21263563 0.28335675 -0.39409484 -16.696431 0 1030000 -16.696431 -16.696431 0.0079342505 0.015045686 -0.027277494 0.03603456 -16.696431 0 1030100 -16.696431 -16.696431 0.016038129 0.02479207 0.017321503 0.0060008155 -16.696431 0 1030200 -16.696431 -16.696431 8.8015011e-05 0.00054926536 7.8801375e-05 -0.0003640217 -16.696431 0 1030300 -16.696431 -16.696431 0.00057488751 0.00019453754 0.00086511521 0.00066500978 -16.696431 0 1030315 -16.696431 -16.696431 4.973152e-07 6.253997e-05 -2.8453083e-05 -3.2594942e-05 -16.696431 0 Loop time of 1.38319 on 1 procs for 706 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6958328733 -16.6964314135 -16.6964314135 Force two-norm initial, final = 0.118551 1.27374e-07 Force max component initial, final = 0.110642 3.6818e-08 Final line search alpha, max atom move = 0.5 1.8409e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1332 | 1.1332 | 1.1332 | 0.0 | 81.93 Neigh | 0.028525 | 0.028525 | 0.028525 | 0.0 | 2.06 Comm | 0.049902 | 0.049902 | 0.049902 | 0.0 | 3.61 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.05 Other | | 0.1706 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 Neighbor list builds = 19 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030315 -16.701707 -16.701707 -43.756467 11.654667 -13.525115 -129.39895 -16.701707 0 1030400 -16.701989 -16.701989 0.24044985 2.342051 -1.8210229 0.20032155 -16.701989 0 1030500 -16.701989 -16.701989 0.043106828 0.010366571 0.058873705 0.060080209 -16.701989 0 1030600 -16.701989 -16.701989 0.0002983444 -0.00040478393 -0.00076396503 0.0020637822 -16.701989 0 1030671 -16.701989 -16.701989 -1.9381656e-07 -5.0278557e-07 -3.9541339e-09 -7.4709965e-08 -16.701989 0 Loop time of 0.661623 on 1 procs for 356 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7017066134 -16.7019891916 -16.7019891916 Force two-norm initial, final = 0.0818574 8.83146e-09 Force max component initial, final = 0.0761895 1.57377e-09 Final line search alpha, max atom move = 0.5 7.86883e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55562 | 0.55562 | 0.55562 | 0.0 | 83.98 Neigh | 0.0074854 | 0.0074854 | 0.0074854 | 0.0 | 1.13 Comm | 0.020271 | 0.020271 | 0.020271 | 0.0 | 3.06 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.05 Other | | 0.07783 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030671 -16.703669 -16.703669 -14.006002 5.0289629 -5.7952107 -41.251757 -16.703669 0 1030700 -16.703694 -16.703694 0.077296506 3.1484124 -2.0415973 -0.87492562 -16.703694 0 1030800 -16.703696 -16.703696 0.55699568 0.98835672 -0.60260949 1.2852398 -16.703696 0 1030900 -16.703696 -16.703696 0.04670065 0.12007389 -0.055447248 0.075475311 -16.703696 0 1031000 -16.703696 -16.703696 0.005354032 0.082874833 -0.061737552 -0.0050751845 -16.703696 0 1031100 -16.703696 -16.703696 -0.0051368873 -0.0015959099 -0.0082385879 -0.005576164 -16.703696 0 1031200 -16.703696 -16.703696 -0.0012562775 -0.0018896022 -0.0012409546 -0.00063827564 -16.703696 0 1031300 -16.703696 -16.703696 -0.0023817638 -0.0014223739 -0.0016982284 -0.0040246891 -16.703696 0 1031377 -16.703696 -16.703696 -4.9931239e-06 -4.7708361e-06 -2.939117e-05 1.9182634e-05 -16.703696 0 Loop time of 1.31572 on 1 procs for 706 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7036687048 -16.7036964896 -16.7036964896 Force two-norm initial, final = 0.0262811 5.52934e-07 Force max component initial, final = 0.0242834 1.18615e-07 Final line search alpha, max atom move = 0.5 5.93076e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0625 | 1.0625 | 1.0625 | 0.0 | 80.75 Neigh | 0.0044272 | 0.0044272 | 0.0044272 | 0.0 | 0.34 Comm | 0.072409 | 0.072409 | 0.072409 | 0.0 | 5.50 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.05 Other | | 0.1755 | | | 13.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 1031377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031377 -16.701002 -16.701002 22.812338 -1.2079554 4.3118936 65.333077 -16.701002 0 1031400 -16.701063 -16.701063 0.074532887 -4.1211245 -1.2335915 5.5783146 -16.701063 0 1031500 -16.701067 -16.701067 -0.25311869 -0.29815011 0.57899363 -1.0401996 -16.701067 0 1031600 -16.701068 -16.701068 0.052042518 -0.298065 0.047444123 0.40674843 -16.701068 0 1031700 -16.701068 -16.701068 -0.22996879 -0.11241184 -0.16467605 -0.41281847 -16.701068 0 1031800 -16.701068 -16.701068 -0.00070866462 -0.00095379482 -0.00075724408 -0.00041495497 -16.701068 0 1031900 -16.701068 -16.701068 -7.3530009e-09 -5.5207511e-08 -1.4966722e-06 1.5298207e-06 -16.701068 0 1031981 -16.701068 -16.701068 -3.5467268e-10 -1.4065095e-09 1.3571622e-09 -1.0146707e-09 -16.701068 0 Loop time of 1.0926 on 1 procs for 604 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 = -16.701002307 -16.7010677238 -16.7010677238 Force two-norm initial, final = 0.0410587 6.32698e-12 Force max component initial, final = 0.0384565 1.23184e-12 Final line search alpha, max atom move = 1 1.23184e-12 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92811 | 0.92811 | 0.92811 | 0.0 | 84.95 Neigh | 0.0083911 | 0.0083911 | 0.0083911 | 0.0 | 0.77 Comm | 0.033292 | 0.033292 | 0.033292 | 0.0 | 3.05 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.05 Other | | 0.1221 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 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 : 1031981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031981 -16.694371 -16.694371 54.574765 -11.42686 13.074488 162.07667 -16.694371 0 1032000 -16.694714 -16.694714 11.959818 -4.7749005 22.145608 18.508747 -16.694714 0 1032100 -16.694758 -16.694758 0.038712291 -1.1981191 0.066710893 1.2475451 -16.694758 0 1032200 -16.694759 -16.694759 -0.011941484 0.00055030943 0.0054054595 -0.041780221 -16.694759 0 1032300 -16.694759 -16.694759 -0.072072379 -0.1274828 -0.13545249 0.046718146 -16.694759 0 1032400 -16.694759 -16.694759 -0.0008668863 0.00076477218 0.0022308009 -0.0055962319 -16.694759 0 1032500 -16.694759 -16.694759 -0.00094787719 -0.0010349849 -0.0012119012 -0.00059674537 -16.694759 0 1032556 -16.694759 -16.694759 -0.00033874507 -0.00019307482 -0.00021123009 -0.00061193031 -16.694759 0 Loop time of 1.03676 on 1 procs for 575 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 = -16.6943709287 -16.6947586889 -16.6947586889 Force two-norm initial, final = 0.102261 4.0018e-07 Force max component initial, final = 0.0954121 3.60211e-07 Final line search alpha, max atom move = 1 3.60211e-07 Iterations, force evaluations = 575 1149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88264 | 0.88264 | 0.88264 | 0.0 | 85.13 Neigh | 0.01989 | 0.01989 | 0.01989 | 0.0 | 1.92 Comm | 0.031525 | 0.031525 | 0.031525 | 0.0 | 3.04 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.06 Other | | 0.102 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63098 ave 63098 max 63098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63098 Ave neighs/atom = 543.948 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032556 -16.685412 -16.685412 78.345819 -16.967964 18.800173 233.20525 -16.685412 0 1032600 -16.686133 -16.686133 -1.4005442 -1.8474358 0.2956619 -2.6498587 -16.686133 0 1032700 -16.686162 -16.686162 0.046965768 0.097967625 -0.054578375 0.097508054 -16.686162 0 1032800 -16.686162 -16.686162 -0.0012273265 -0.030096223 0.008052592 0.018361651 -16.686162 0 1032900 -16.686162 -16.686162 0.032139895 0.052202813 0.0228579 0.021358972 -16.686162 0 1033000 -16.686162 -16.686162 6.1066423e-06 0.00016059452 -5.6782456e-07 -0.00014170676 -16.686162 0 1033048 -16.686162 -16.686162 5.960338e-05 4.7185246e-05 8.0957715e-05 5.066718e-05 -16.686162 0 Loop time of 0.969053 on 1 procs for 492 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 = -16.6854119154 -16.6861624719 -16.6861624719 Force two-norm initial, final = 0.14683 6.65573e-08 Force max component initial, final = 0.13732 4.76854e-08 Final line search alpha, max atom move = 1 4.76854e-08 Iterations, force evaluations = 492 983 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76211 | 0.76211 | 0.76211 | 0.0 | 78.64 Neigh | 0.044035 | 0.044035 | 0.044035 | 0.0 | 4.54 Comm | 0.048696 | 0.048696 | 0.048696 | 0.0 | 5.03 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.05 Other | | 0.1136 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 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 : 1033048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033048 -16.675735 -16.675735 88.943057 -19.86817 22.41469 264.28265 -16.675735 0 1033100 -16.676644 -16.676644 -6.4076575 -0.36171337 -5.8752422 -12.986017 -16.676644 0 1033200 -16.676674 -16.676674 0.21850601 -0.36573927 -0.24441467 1.265672 -16.676674 0 1033300 -16.676675 -16.676675 -0.037821939 -0.2411174 0.10925526 0.018396325 -16.676675 0 1033400 -16.676675 -16.676675 0.016127108 0.0035085874 0.1418938 -0.097021067 -16.676675 0 1033500 -16.676675 -16.676675 -0.016651897 -0.030853032 -0.044382864 0.025280204 -16.676675 0 1033600 -16.676675 -16.676675 0.00035103638 0.00013512753 0.00042666053 0.00049132107 -16.676675 0 1033700 -16.676675 -16.676675 4.1828602e-05 7.263876e-05 7.4640207e-05 -2.1793161e-05 -16.676675 0 1033754 -16.676675 -16.676675 8.8968048e-09 2.8562259e-07 -5.4819196e-07 2.8925979e-07 -16.676675 0 Loop time of 1.29851 on 1 procs for 706 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6757354713 -16.6766745596 -16.6766745596 Force two-norm initial, final = 0.166401 4.68643e-09 Force max component initial, final = 0.155677 1.06573e-09 Final line search alpha, max atom move = 0.5 5.32865e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0748 | 1.0748 | 1.0748 | 0.0 | 82.77 Neigh | 0.021448 | 0.021448 | 0.021448 | 0.0 | 1.65 Comm | 0.051672 | 0.051672 | 0.051672 | 0.0 | 3.98 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.06 Other | | 0.1497 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 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 : 1033754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033754 -16.666392 -16.666392 87.765777 -23.638189 22.076918 264.8586 -16.666392 0 1033800 -16.667296 -16.667296 -20.019877 -39.472429 -6.1022224 -14.484979 -16.667296 0 1033900 -16.667321 -16.667321 -0.2304626 0.95069858 -0.69804545 -0.94404092 -16.667321 0 1034000 -16.667322 -16.667322 -0.68789464 -0.97751888 -0.44113232 -0.64503274 -16.667322 0 1034100 -16.667322 -16.667322 -0.39321288 -0.30423369 -0.6515503 -0.22385466 -16.667322 0 1034200 -16.667322 -16.667322 -0.0030077462 -0.044423256 -0.019623319 0.055023337 -16.667322 0 1034300 -16.667322 -16.667322 4.5950801e-05 -0.00066073164 0.00039611458 0.00040246946 -16.667322 0 1034400 -16.667322 -16.667322 1.9674237e-06 -8.4793361e-07 3.226372e-06 3.5238328e-06 -16.667322 0 1034485 -16.667322 -16.667322 -3.2231806e-07 -1.8679054e-06 -3.1591611e-07 1.2168673e-06 -16.667322 0 Loop time of 1.39377 on 1 procs for 731 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 = -16.6663918672 -16.6673224533 -16.6673224533 Force two-norm initial, final = 0.166829 1.72682e-09 Force max component initial, final = 0.156083 1.10138e-09 Final line search alpha, max atom move = 1 1.10138e-09 Iterations, force evaluations = 731 1461 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1913 | 1.1913 | 1.1913 | 0.0 | 85.47 Neigh | 0.016553 | 0.016553 | 0.016553 | 0.0 | 1.19 Comm | 0.041907 | 0.041907 | 0.041907 | 0.0 | 3.01 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.06 Other | | 0.1431 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 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 : 1034485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034485 -16.657955 -16.657955 82.085363 -22.522448 19.663168 249.11537 -16.657955 0 1034500 -16.658645 -16.658645 -43.565275 -46.490383 -54.465739 -29.739703 -16.658645 0 1034600 -16.65876 -16.65876 -0.8378119 -1.178203 -0.76568742 -0.56954524 -16.65876 0 1034700 -16.65876 -16.65876 -0.59202942 -0.81733243 -0.46585799 -0.49289784 -16.65876 0 1034800 -16.65876 -16.65876 -0.27887099 -0.27822218 -0.3017981 -0.25659269 -16.65876 0 1034900 -16.65876 -16.65876 0.068705286 0.10408955 0.063663493 0.038362816 -16.65876 0 1035000 -16.65876 -16.65876 9.8267488e-06 -0.00016116697 -3.6579933e-05 0.00022722715 -16.65876 0 1035100 -16.65876 -16.65876 0.00017336608 -6.9335986e-05 0.00018994373 0.00039949049 -16.65876 0 1035192 -16.65876 -16.65876 -1.6327376e-08 -2.0684701e-08 1.0346885e-07 -1.3176628e-07 -16.65876 0 Loop time of 1.3335 on 1 procs for 707 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6579551609 -16.6587603271 -16.6587603271 Force two-norm initial, final = 0.15658 1.55309e-08 Force max component initial, final = 0.146869 3.23241e-09 Final line search alpha, max atom move = 0.5 1.6162e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1078 | 1.1078 | 1.1078 | 0.0 | 83.08 Neigh | 0.032751 | 0.032751 | 0.032751 | 0.0 | 2.46 Comm | 0.052311 | 0.052311 | 0.052311 | 0.0 | 3.92 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.06 Other | | 0.1397 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 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 : 1035192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035192 -16.650695 -16.650695 71.194069 -20.746322 17.16697 217.16156 -16.650695 0 1035200 -16.65113 -16.65113 -52.005043 -28.475122 -120.37153 -7.1684735 -16.65113 0 1035300 -16.651314 -16.651314 0.45102494 0.41424545 0.50547349 0.43335588 -16.651314 0 1035400 -16.651314 -16.651314 -0.015708593 -0.039567582 0.018682142 -0.026240338 -16.651314 0 1035500 -16.651314 -16.651314 -5.9696543e-05 -3.2978095e-05 -0.00014593976 -1.7176824e-07 -16.651314 0 1035554 -16.651314 -16.651314 1.0080792e-08 -4.437994e-07 1.0152182e-07 3.7251996e-07 -16.651314 0 Loop time of 0.687136 on 1 procs for 362 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 = -16.6506947994 -16.6513144602 -16.6513144602 Force two-norm initial, final = 0.13656 8.65823e-09 Force max component initial, final = 0.128084 1.59043e-09 Final line search alpha, max atom move = 0.5 7.95215e-10 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58322 | 0.58322 | 0.58322 | 0.0 | 84.88 Neigh | 0.011976 | 0.011976 | 0.011976 | 0.0 | 1.74 Comm | 0.021243 | 0.021243 | 0.021243 | 0.0 | 3.09 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.05 Other | | 0.07023 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035554 -16.644696 -16.644696 58.680362 -19.046369 13.949912 181.13754 -16.644696 0 1035600 -16.645118 -16.645118 -15.280024 -23.110192 -6.2976689 -16.43221 -16.645118 0 1035700 -16.645131 -16.645131 0.20095894 0.14822336 0.0090151461 0.4456383 -16.645131 0 1035800 -16.645131 -16.645131 0.23932062 -0.17893172 -0.26734239 1.164236 -16.645131 0 1035900 -16.645131 -16.645131 0.0018347295 -0.0075757383 0.014216929 -0.0011370017 -16.645131 0 1035929 -16.645131 -16.645131 5.3486455e-05 1.9408767e-05 4.3727997e-05 9.7322601e-05 -16.645131 0 Loop time of 0.59889 on 1 procs for 375 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6446962808 -16.6451309511 -16.6451309511 Force two-norm initial, final = 0.113923 8.62893e-07 Force max component initial, final = 0.106877 2.13885e-07 Final line search alpha, max atom move = 0.5 1.06942e-07 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48353 | 0.48353 | 0.48353 | 0.0 | 80.74 Neigh | 0.01385 | 0.01385 | 0.01385 | 0.0 | 2.31 Comm | 0.029636 | 0.029636 | 0.029636 | 0.0 | 4.95 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.06 Other | | 0.07142 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035929 -16.639991 -16.639991 46.030259 -15.413017 10.642625 142.86117 -16.639991 0 1036000 -16.640257 -16.640257 3.219354 12.12691 -3.8041362 1.3352879 -16.640257 0 1036100 -16.640263 -16.640263 1.0322051 0.55793852 2.8772301 -0.33855319 -16.640263 0 1036200 -16.640264 -16.640264 0.16792577 -0.26966166 0.58432289 0.18911609 -16.640264 0 1036300 -16.640264 -16.640264 0.011091795 -0.063927426 0.10496378 -0.0077609633 -16.640264 0 1036400 -16.640264 -16.640264 0.00060277463 0.002684075 -0.0028107924 0.0019350413 -16.640264 0 1036500 -16.640264 -16.640264 -4.6363194e-05 1.9720351e-05 -1.6505835e-05 -0.0001423041 -16.640264 0 1036600 -16.640264 -16.640264 1.2265365e-06 -2.6356347e-06 3.0834788e-06 3.2317654e-06 -16.640264 0 1036700 -16.640264 -16.640264 6.5209596e-09 2.516614e-08 1.846153e-08 -2.406479e-08 -16.640264 0 1036800 -16.640264 -16.640264 7.2821887e-09 8.9847192e-09 8.5778551e-09 4.2839919e-09 -16.640264 0 1036900 -16.640264 -16.640264 -4.8453475e-09 -2.9133973e-09 -3.1664414e-09 -8.4562039e-09 -16.640264 0 1036922 -16.640264 -16.640264 9.9807969e-09 1.5889854e-08 1.1951729e-08 2.1008081e-09 -16.640264 0 Loop time of 1.50616 on 1 procs for 993 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6399910925 -16.6402639971 -16.6402639971 Force two-norm initial, final = 0.089811 1.205e-11 Force max component initial, final = 0.0843202 9.3813e-12 Final line search alpha, max atom move = 1 9.3813e-12 Iterations, force evaluations = 993 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2763 | 1.2763 | 1.2763 | 0.0 | 84.74 Neigh | 0.0089362 | 0.0089362 | 0.0089362 | 0.0 | 0.59 Comm | 0.056381 | 0.056381 | 0.056381 | 0.0 | 3.74 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.02 Modify | 0.0010459 | 0.0010459 | 0.0010459 | 0.0 | 0.07 Other | | 0.1632 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036922 -16.636562 -16.636562 32.953898 -12.556753 7.6330365 103.78541 -16.636562 0 1037000 -16.636708 -16.636708 -1.6975756 -1.3826889 -3.2129792 -0.49705872 -16.636708 0 1037100 -16.636708 -16.636708 0.036420281 0.027124131 -0.0010355502 0.083172261 -16.636708 0 1037200 -16.636708 -16.636708 0.00031113227 -0.00051300804 -0.0007395347 0.0021859395 -16.636708 0 1037300 -16.636708 -16.636708 -0.00064428286 -0.0015436656 -0.0012116438 0.00082246085 -16.636708 0 1037400 -16.636708 -16.636708 -8.0167453e-06 -2.8150679e-06 -2.66783e-06 -1.8567338e-05 -16.636708 0 1037500 -16.636708 -16.636708 4.855146e-06 4.5635062e-06 3.3675086e-06 6.6344232e-06 -16.636708 0 1037576 -16.636708 -16.636708 -2.1551846e-06 -1.341506e-06 -2.2892826e-06 -2.8347652e-06 -16.636708 0 Loop time of 0.9902 on 1 procs for 654 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6365618742 -16.6367081213 -16.6367081213 Force two-norm initial, final = 0.0653153 2.34443e-09 Force max component initial, final = 0.0612726 1.67357e-09 Final line search alpha, max atom move = 1 1.67357e-09 Iterations, force evaluations = 654 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84032 | 0.84032 | 0.84032 | 0.0 | 84.86 Neigh | 0.0038798 | 0.0038798 | 0.0038798 | 0.0 | 0.39 Comm | 0.036851 | 0.036851 | 0.036851 | 0.0 | 3.72 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.06 Other | | 0.1083 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037576 -16.634397 -16.634397 21.470698 -7.5363359 5.3330336 66.615398 -16.634397 0 1037600 -16.634453 -16.634453 -3.4658895 -0.0047865139 -11.704218 1.3113361 -16.634453 0 1037700 -16.634457 -16.634457 0.010851781 0.021272977 -0.034041893 0.045324261 -16.634457 0 1037800 -16.634457 -16.634457 0.01235814 0.014739669 0.028134218 -0.0057994672 -16.634457 0 1037900 -16.634457 -16.634457 0.00045157875 -0.0012458097 0.0047993382 -0.0021987922 -16.634457 0 1038000 -16.634457 -16.634457 0.0011376922 0.0024915279 0.00054142687 0.00038012178 -16.634457 0 1038100 -16.634457 -16.634457 0.00037804983 0.00016020513 0.0008438414 0.00013010297 -16.634457 0 1038200 -16.634457 -16.634457 0.00015826056 0.0002233747 6.1958763e-05 0.00018944821 -16.634457 0 1038276 -16.634457 -16.634457 0.00020778508 0.00030630779 -2.9782925e-05 0.00034683037 -16.634457 0 Loop time of 1.02629 on 1 procs for 700 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6343973807 -16.6344572196 -16.6344572196 Force two-norm initial, final = 0.0418313 2.89053e-07 Force max component initial, final = 0.0393357 2.048e-07 Final line search alpha, max atom move = 1 2.048e-07 Iterations, force evaluations = 700 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87417 | 0.87417 | 0.87417 | 0.0 | 85.18 Neigh | 0.0038426 | 0.0038426 | 0.0038426 | 0.0 | 0.37 Comm | 0.037891 | 0.037891 | 0.037891 | 0.0 | 3.69 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.07 Other | | 0.1095 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 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 : 1038276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038276 -16.633481 -16.633481 9.4019764 -2.2111844 2.1305535 28.28656 -16.633481 0 1038300 -16.633491 -16.633491 -0.28820611 -0.58887643 -0.17258395 -0.10315794 -16.633491 0 1038400 -16.633492 -16.633492 -0.0017076273 -0.0063653039 0.017212225 -0.015969803 -16.633492 0 1038500 -16.633492 -16.633492 2.4438821e-05 2.8443947e-05 3.3113843e-05 1.1758673e-05 -16.633492 0 1038600 -16.633492 -16.633492 2.4237075e-08 -1.7712123e-07 1.0293288e-08 2.3953916e-07 -16.633492 0 1038700 -16.633492 -16.633492 -2.1879331e-07 -5.4498185e-08 -3.6972133e-07 -2.3216042e-07 -16.633492 0 1038800 -16.633492 -16.633492 -9.2399669e-08 -1.6814587e-07 -1.0367742e-08 -9.8685399e-08 -16.633492 0 1038900 -16.633492 -16.633492 -2.3492695e-08 -9.9532031e-10 -4.6974708e-08 -2.2508055e-08 -16.633492 0 1039000 -16.633492 -16.633492 1.8307349e-08 2.5771241e-08 -2.3237124e-08 5.2387932e-08 -16.633492 0 1039003 -16.633492 -16.633492 2.0436682e-08 1.6725526e-08 2.103936e-08 2.3545161e-08 -16.633492 0 Loop time of 1.05829 on 1 procs for 727 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6334805103 -16.6334915898 -16.6334915898 Force two-norm initial, final = 0.0177124 2.15431e-11 Force max component initial, final = 0.016705 1.39049e-11 Final line search alpha, max atom move = 1 1.39049e-11 Iterations, force evaluations = 727 1453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90294 | 0.90294 | 0.90294 | 0.0 | 85.32 Neigh | 0.001874 | 0.001874 | 0.001874 | 0.0 | 0.18 Comm | 0.039168 | 0.039168 | 0.039168 | 0.0 | 3.70 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.07 Other | | 0.1134 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62898 ave 62898 max 62898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62898 Ave neighs/atom = 542.224 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 : 1039003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039003 -16.633806 -16.633806 -3.0354844 0.7038044 -0.35592133 -9.4543362 -16.633806 0 1039100 -16.633807 -16.633807 -0.017380983 -0.017947265 -0.019528679 -0.014667004 -16.633807 0 1039200 -16.633807 -16.633807 -0.0016628403 -0.00084539045 -0.0019318345 -0.002211296 -16.633807 0 1039300 -16.633807 -16.633807 -7.7644443e-06 -5.5532308e-06 1.4775727e-06 -1.9217675e-05 -16.633807 0 1039400 -16.633807 -16.633807 3.6121743e-06 1.3404604e-06 4.964781e-06 4.5312815e-06 -16.633807 0 1039500 -16.633807 -16.633807 -1.604739e-07 -1.5141169e-07 -2.3931797e-07 -9.0692059e-08 -16.633807 0 1039550 -16.633807 -16.633807 1.5729843e-08 1.4895203e-09 6.9059316e-09 3.8794076e-08 -16.633807 0 Loop time of 0.804202 on 1 procs for 547 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.633805796 -16.6338069273 -16.6338069273 Force two-norm initial, final = 0.00586646 2.42193e-11 Force max component initial, final = 0.0055837 2.29117e-11 Final line search alpha, max atom move = 1 2.29117e-11 Iterations, force evaluations = 547 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68674 | 0.68674 | 0.68674 | 0.0 | 85.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029788 | 0.029788 | 0.029788 | 0.0 | 3.70 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.07 Other | | 0.087 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 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 : 1039550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039550 -16.635376 -16.635376 -13.79619 6.0501311 -3.2460497 -44.192651 -16.635376 0 1039600 -16.635403 -16.635403 1.2635986 5.299812 -1.3392119 -0.16980437 -16.635403 0 1039700 -16.635404 -16.635404 0.13581098 0.0051229575 0.40092129 0.0013886944 -16.635404 0 1039800 -16.635404 -16.635404 0.02018646 -0.0090157631 0.05397613 0.015599014 -16.635404 0 1039900 -16.635404 -16.635404 0.013729456 -0.0046015403 0.012600645 0.033189265 -16.635404 0 1040000 -16.635404 -16.635404 -2.2929287e-05 -6.8747762e-05 -5.5332901e-05 5.5292801e-05 -16.635404 0 1040100 -16.635404 -16.635404 1.3083867e-05 5.832636e-06 6.5033959e-06 2.6915568e-05 -16.635404 0 1040200 -16.635404 -16.635404 9.449214e-07 1.5585764e-06 1.4983515e-06 -2.2216368e-07 -16.635404 0 1040300 -16.635404 -16.635404 2.7925779e-08 -6.6346121e-08 -3.6109586e-08 1.8623304e-07 -16.635404 0 1040335 -16.635404 -16.635404 4.2620727e-08 5.4446088e-08 5.069055e-08 2.2725542e-08 -16.635404 0 Loop time of 1.18697 on 1 procs for 785 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6353757532 -16.6354041345 -16.6354041345 Force two-norm initial, final = 0.0278496 5.93028e-11 Force max component initial, final = 0.0260996 3.2152e-11 Final line search alpha, max atom move = 1 3.2152e-11 Iterations, force evaluations = 785 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0055 | 1.0055 | 1.0055 | 0.0 | 84.71 Neigh | 0.0058155 | 0.0058155 | 0.0058155 | 0.0 | 0.49 Comm | 0.04444 | 0.04444 | 0.04444 | 0.0 | 3.74 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.07 Other | | 0.1302 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 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 : 1040335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040335 -16.638196 -16.638196 -25.172152 9.4097027 -5.8030349 -79.123125 -16.638196 0 1040400 -16.638288 -16.638288 -3.2258498 -5.9165298 -1.1314354 -2.6295841 -16.638288 0 1040500 -16.638288 -16.638288 -0.0073363416 0.011830959 -0.015346077 -0.018493907 -16.638288 0 1040600 -16.638288 -16.638288 -0.00059260551 -0.00081819259 -0.00068475121 -0.00027487271 -16.638288 0 1040678 -16.638288 -16.638288 -5.0788171e-05 -4.4512712e-05 -2.5045531e-05 -8.2806269e-05 -16.638288 0 Loop time of 0.529512 on 1 procs for 343 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6381960335 -16.6382883163 -16.6382883163 Force two-norm initial, final = 0.0497469 6.77888e-08 Force max component initial, final = 0.046725 4.89002e-08 Final line search alpha, max atom move = 1 4.89002e-08 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4419 | 0.4419 | 0.4419 | 0.0 | 83.45 Neigh | 0.0097835 | 0.0097835 | 0.0097835 | 0.0 | 1.85 Comm | 0.019863 | 0.019863 | 0.019863 | 0.0 | 3.75 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.07 Other | | 0.05753 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 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 : 1040678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040678 -16.642286 -16.642286 -36.948173 11.915261 -9.1193856 -113.64039 -16.642286 0 1040700 -16.642456 -16.642456 0.89389097 9.7378601 -1.8710588 -5.1851284 -16.642456 0 1040800 -16.642478 -16.642478 -0.075744148 -0.093746691 -0.075885084 -0.057600669 -16.642478 0 1040900 -16.642478 -16.642478 0.01641484 9.1942414e-05 0.018503833 0.030648745 -16.642478 0 1041000 -16.642478 -16.642478 -0.0055367592 -0.0083668354 -0.0093777538 0.0011343115 -16.642478 0 1041033 -16.642478 -16.642478 2.0580042e-05 5.8079181e-05 -3.4044456e-05 3.77054e-05 -16.642478 0 Loop time of 0.522961 on 1 procs for 355 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 = -16.6422860331 -16.6424781976 -16.6424781976 Force two-norm initial, final = 0.0713459 1.22233e-06 Force max component initial, final = 0.0670983 3.14547e-07 Final line search alpha, max atom move = 0.5 1.57273e-07 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44152 | 0.44152 | 0.44152 | 0.0 | 84.43 Neigh | 0.005887 | 0.005887 | 0.005887 | 0.0 | 1.13 Comm | 0.019793 | 0.019793 | 0.019793 | 0.0 | 3.78 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.06 Other | | 0.05533 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 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 : 1041033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041033 -16.647663 -16.647663 -47.207142 14.855371 -10.813272 -145.66353 -16.647663 0 1041100 -16.647983 -16.647983 2.5353473 1.284214 0.33369212 5.9881359 -16.647983 0 1041200 -16.647986 -16.647986 -0.17017282 1.1720657 -1.1632258 -0.51935837 -16.647986 0 1041300 -16.647987 -16.647987 -0.033862143 -0.056657141 -0.26070771 0.21577842 -16.647987 0 1041400 -16.647987 -16.647987 -0.020243197 0.078778899 0.0079099917 -0.14741848 -16.647987 0 1041500 -16.647987 -16.647987 -0.00019609137 -0.0078857019 -0.00079505437 0.0080924822 -16.647987 0 1041542 -16.647987 -16.647987 -0.00024592083 -0.00025255916 -0.00021769715 -0.00026750616 -16.647987 0 Loop time of 0.794819 on 1 procs for 509 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6476633866 -16.6479868109 -16.6479868109 Force two-norm initial, final = 0.0914314 3.24087e-07 Force max component initial, final = 0.0859866 1.57913e-07 Final line search alpha, max atom move = 1 1.57913e-07 Iterations, force evaluations = 509 1017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66192 | 0.66192 | 0.66192 | 0.0 | 83.28 Neigh | 0.015677 | 0.015677 | 0.015677 | 0.0 | 1.97 Comm | 0.030283 | 0.030283 | 0.030283 | 0.0 | 3.81 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.07 Other | | 0.08627 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041542 -16.654321 -16.654321 -57.081417 16.581488 -13.556772 -174.26897 -16.654321 0 1041600 -16.654783 -16.654783 -7.1363238 -3.9730436 -3.0593991 -14.376529 -16.654783 0 1041700 -16.654796 -16.654796 -1.458402 -2.7016715 -1.0939217 -0.57961269 -16.654796 0 1041800 -16.654797 -16.654797 -0.52766643 -0.25307697 -0.73222299 -0.59769934 -16.654797 0 1041900 -16.654797 -16.654797 0.096184856 0.039454641 -0.30306676 0.55216668 -16.654797 0 1042000 -16.654797 -16.654797 -1.5469726e-05 -0.00016596713 -0.0010313362 0.0011508941 -16.654797 0 1042100 -16.654797 -16.654797 -6.080086e-07 -1.1573763e-06 1.5449519e-07 -8.2114473e-07 -16.654797 0 1042200 -16.654797 -16.654797 -3.5599308e-09 -7.9721547e-10 1.8894998e-08 -2.8777575e-08 -16.654797 0 1042219 -16.654797 -16.654797 -1.2056776e-09 -2.8111689e-10 -6.4744401e-10 -2.6884718e-09 -16.654797 0 Loop time of 1.03414 on 1 procs for 677 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6543208549 -16.6547969784 -16.6547969784 Force two-norm initial, final = 0.109462 2.74463e-12 Force max component initial, final = 0.102842 1.58659e-12 Final line search alpha, max atom move = 1 1.58659e-12 Iterations, force evaluations = 677 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86888 | 0.86888 | 0.86888 | 0.0 | 84.02 Neigh | 0.013197 | 0.013197 | 0.013197 | 0.0 | 1.28 Comm | 0.038991 | 0.038991 | 0.038991 | 0.0 | 3.77 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.07 Other | | 0.1122 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 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 : 1042219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042219 -16.662171 -16.662171 -65.073726 18.841767 -15.152775 -198.91017 -16.662171 0 1042300 -16.6628 -16.6628 -2.8606275 -3.4812025 -7.5634164 2.4627363 -16.6628 0 1042400 -16.662808 -16.662808 0.94136151 0.69398288 1.6099196 0.52018204 -16.662808 0 1042500 -16.662809 -16.662809 0.51989891 0.52232943 0.28047397 0.75689333 -16.662809 0 1042600 -16.662809 -16.662809 0.016225474 -0.021174913 -0.054570016 0.12442135 -16.662809 0 1042700 -16.662809 -16.662809 0.0032872023 0.0042788979 0.0041397852 0.0014429237 -16.662809 0 1042800 -16.662809 -16.662809 6.8238517e-07 1.4720096e-06 -1.0937397e-07 6.8451986e-07 -16.662809 0 1042900 -16.662809 -16.662809 3.941153e-09 4.1514161e-09 -4.2111414e-09 1.1883184e-08 -16.662809 0 1042915 -16.662809 -16.662809 -7.1681119e-10 1.2476552e-09 -2.5196953e-09 -8.7839346e-10 -16.662809 0 Loop time of 1.05252 on 1 procs for 696 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6621712691 -16.6628087106 -16.6628087106 Force two-norm initial, final = 0.125039 2.33863e-12 Force max component initial, final = 0.117343 1.48593e-12 Final line search alpha, max atom move = 1 1.48593e-12 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87397 | 0.87397 | 0.87397 | 0.0 | 83.04 Neigh | 0.027305 | 0.027305 | 0.027305 | 0.0 | 2.59 Comm | 0.0394 | 0.0394 | 0.0394 | 0.0 | 3.74 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.07 Other | | 0.111 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62939 ave 62939 max 62939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62939 Ave neighs/atom = 542.578 Neighbor list builds = 21 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 : 1042915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042915 -16.67102 -16.67102 -72.143552 18.93786 -16.373627 -218.99489 -16.67102 0 1043000 -16.671796 -16.671796 5.1218819 9.8433183 -1.7840679 7.3063953 -16.671796 0 1043100 -16.671799 -16.671799 0.36405653 1.3242795 -0.08066299 -0.15144689 -16.671799 0 1043200 -16.6718 -16.6718 0.082386035 0.20038536 -0.18670873 0.23348148 -16.6718 0 1043300 -16.6718 -16.6718 0.00010515738 0.00021843387 -3.0279256e-05 0.00012731754 -16.6718 0 1043306 -16.6718 -16.6718 -2.6544169e-05 2.0605971e-05 -5.6822741e-05 -4.3415737e-05 -16.6718 0 Loop time of 0.607013 on 1 procs for 391 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 = -16.6710198173 -16.6717995894 -16.6717995894 Force two-norm initial, final = 0.137552 3.17558e-07 Force max component initial, final = 0.129141 6.62987e-08 Final line search alpha, max atom move = 0.5 3.31493e-08 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50217 | 0.50217 | 0.50217 | 0.0 | 82.73 Neigh | 0.016775 | 0.016775 | 0.016775 | 0.0 | 2.76 Comm | 0.023066 | 0.023066 | 0.023066 | 0.0 | 3.80 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.07 Other | | 0.06449 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62963 ave 62963 max 62963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62963 Ave neighs/atom = 542.784 Neighbor list builds = 15 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 : 1043306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043306 -16.680466 -16.680466 -74.742775 17.988514 -17.592937 -224.6239 -16.680466 0 1043400 -16.681305 -16.681305 1.4904329 2.2502803 -5.5515862 7.7726046 -16.681305 0 1043500 -16.681312 -16.681312 0.10517333 0.35227457 0.32521965 -0.36197424 -16.681312 0 1043600 -16.681312 -16.681312 0.00045701127 -0.00055465318 0.0032863522 -0.0013606652 -16.681312 0 1043661 -16.681312 -16.681312 7.6091495e-08 5.312257e-06 1.8900598e-05 -2.3984581e-05 -16.681312 0 Loop time of 0.559357 on 1 procs for 355 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 = -16.6804659165 -16.6813115664 -16.6813115664 Force two-norm initial, final = 0.141287 1.39053e-07 Force max component initial, final = 0.132403 3.86617e-08 Final line search alpha, max atom move = 0.5 1.93308e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45456 | 0.45456 | 0.45456 | 0.0 | 81.27 Neigh | 0.023858 | 0.023858 | 0.023858 | 0.0 | 4.27 Comm | 0.021441 | 0.021441 | 0.021441 | 0.0 | 3.83 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.07 Other | | 0.05904 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 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 : 1043661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043661 -16.689743 -16.689743 -71.601129 16.084126 -17.569687 -213.31783 -16.689743 0 1043700 -16.690471 -16.690471 14.431933 29.500726 -31.329882 45.124955 -16.690471 0 1043800 -16.69052 -16.69052 -0.049360341 -0.066543054 0.10716157 -0.18869954 -16.69052 0 1043900 -16.69052 -16.69052 -0.0010794001 0.01047622 -0.0022695096 -0.01144491 -16.69052 0 1044000 -16.69052 -16.69052 0.021849561 0.036026725 0.03975125 -0.010229293 -16.69052 0 1044100 -16.69052 -16.69052 -0.00029509204 -0.00057110273 -0.00081416752 0.00049999412 -16.69052 0 1044200 -16.69052 -16.69052 -1.0318465e-05 2.576681e-06 -4.26504e-06 -2.9267035e-05 -16.69052 0 1044300 -16.69052 -16.69052 1.1334028e-06 1.15694e-06 9.0532398e-07 1.3379444e-06 -16.69052 0 1044377 -16.69052 -16.69052 1.3149901e-09 1.926078e-09 -4.1173125e-09 6.1362048e-09 -16.69052 0 Loop time of 1.09545 on 1 procs for 716 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 = -16.689743159 -16.6905196197 -16.6905196197 Force two-norm initial, final = 0.134339 7.61332e-11 Force max component initial, final = 0.125684 1.53031e-11 Final line search alpha, max atom move = 0.5 7.65153e-12 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91134 | 0.91134 | 0.91134 | 0.0 | 83.19 Neigh | 0.023315 | 0.023315 | 0.023315 | 0.0 | 2.13 Comm | 0.041257 | 0.041257 | 0.041257 | 0.0 | 3.77 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.07 Other | | 0.1186 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63090 ave 63090 max 63090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63090 Ave neighs/atom = 543.879 Neighbor list builds = 21 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 : 1044377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044377 -16.697654 -16.697654 -60.773215 11.198583 -14.418149 -179.10008 -16.697654 0 1044400 -16.698131 -16.698131 21.3783 12.243315 19.916927 31.974658 -16.698131 0 1044500 -16.698191 -16.698191 0.14978556 0.43744745 0.47461167 -0.46270244 -16.698191 0 1044600 -16.698191 -16.698191 -0.022376346 -0.021010595 0.14318221 -0.18930066 -16.698191 0 1044700 -16.698191 -16.698191 0.00026430877 0.0025003955 0.0013837339 -0.003091203 -16.698191 0 1044800 -16.698191 -16.698191 0.00040982029 0.0019274332 -0.00075588986 5.7917502e-05 -16.698191 0 1044861 -16.698191 -16.698191 -2.523732e-06 -1.1881334e-06 2.5163116e-06 -8.8993743e-06 -16.698191 0 Loop time of 0.748368 on 1 procs for 484 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6976540538 -16.6981913017 -16.6981913017 Force two-norm initial, final = 0.112655 5.69317e-09 Force max component initial, final = 0.10548 5.24163e-09 Final line search alpha, max atom move = 1 5.24163e-09 Iterations, force evaluations = 484 967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61469 | 0.61469 | 0.61469 | 0.0 | 82.14 Neigh | 0.024355 | 0.024355 | 0.024355 | 0.0 | 3.25 Comm | 0.028484 | 0.028484 | 0.028484 | 0.0 | 3.81 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.07 Other | | 0.08021 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 Neighbor list builds = 19 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044861 -16.702656 -16.702656 -37.463805 5.4226487 -8.2391865 -109.57488 -16.702656 0 1044900 -16.702848 -16.702848 6.6768937 -0.61247127 6.6711269 13.972025 -16.702848 0 1045000 -16.702856 -16.702856 0.0084958735 0.13020817 -0.003143211 -0.10157734 -16.702856 0 1045100 -16.702856 -16.702856 0.0013572445 0.0038167131 -0.0014686987 0.001723719 -16.702856 0 1045200 -16.702856 -16.702856 1.9365054e-05 0.00021284783 -0.00023317016 7.8417494e-05 -16.702856 0 1045300 -16.702856 -16.702856 -3.9031265e-07 -6.9607005e-06 3.0558235e-06 2.7339391e-06 -16.702856 0 1045400 -16.702856 -16.702856 -5.4678701e-09 -1.0250252e-08 -9.5348283e-09 3.38147e-09 -16.702856 0 1045402 -16.702856 -16.702856 7.9366481e-12 8.0403848e-10 -8.8028081e-10 1.0005228e-10 -16.702856 0 Loop time of 0.805784 on 1 procs for 541 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 = -16.7026561338 -16.7028561061 -16.7028561061 Force two-norm initial, final = 0.068971 1.34744e-12 Force max component initial, final = 0.0645126 5.18189e-13 Final line search alpha, max atom move = 1 5.18189e-13 Iterations, force evaluations = 541 1081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67977 | 0.67977 | 0.67977 | 0.0 | 84.36 Neigh | 0.0059023 | 0.0059023 | 0.0059023 | 0.0 | 0.73 Comm | 0.030683 | 0.030683 | 0.030683 | 0.0 | 3.81 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.07 Other | | 0.08875 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045402 -16.70339 -16.70339 -4.1274015 -0.62732833 1.0586514 -12.813527 -16.70339 0 1045500 -16.703392 -16.703392 0.21210734 0.069963218 0.13464405 0.43171475 -16.703392 0 1045600 -16.703392 -16.703392 0.048192169 0.018640266 0.055630529 0.070305712 -16.703392 0 1045700 -16.703392 -16.703392 0.0049331907 -0.0087851819 0.015045937 0.0085388172 -16.703392 0 1045800 -16.703392 -16.703392 0.010060641 0.020548652 0.008773369 0.00085990063 -16.703392 0 1045900 -16.703392 -16.703392 -0.00016271662 -0.00012598828 -0.00055856482 0.00019640325 -16.703392 0 1046000 -16.703392 -16.703392 6.1398383e-06 3.7778413e-05 5.4133959e-06 -2.4772293e-05 -16.703392 0 1046047 -16.703392 -16.703392 5.2709698e-06 2.0192586e-05 3.39894e-06 -7.7786165e-06 -16.703392 0 Loop time of 0.948531 on 1 procs for 645 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7033897486 -16.7033924619 -16.7033924619 Force two-norm initial, final = 0.0080981 1.50532e-08 Force max component initial, final = 0.00754257 1.18859e-08 Final line search alpha, max atom move = 1 1.18859e-08 Iterations, force evaluations = 645 1289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80601 | 0.80601 | 0.80601 | 0.0 | 84.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035989 | 0.035989 | 0.035989 | 0.0 | 3.79 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.01 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.07 Other | | 0.1057 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 1046047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046047 -16.699557 -16.699557 31.720353 -8.5693672 10.636855 93.09357 -16.699557 0 1046100 -16.699685 -16.699685 1.5834848 4.751663 1.0574878 -1.0586965 -16.699685 0 1046200 -16.699689 -16.699689 -0.20254882 -0.87072665 -0.55836011 0.82144029 -16.699689 0 1046300 -16.699689 -16.699689 -0.54157132 -0.52238638 -0.15493707 -0.94739051 -16.699689 0 1046400 -16.699689 -16.699689 -0.017287062 -0.44988506 -0.024281344 0.42230522 -16.699689 0 1046500 -16.699689 -16.699689 0.0018288583 -0.0027085491 0.0021455011 0.0060496229 -16.699689 0 1046600 -16.699689 -16.699689 -0.00025865626 -0.0018898355 -4.0362706e-05 0.0011542294 -16.699689 0 1046700 -16.699689 -16.699689 -0.0010083662 -0.0018910013 -0.00090243756 -0.00023165957 -16.699689 0 1046728 -16.699689 -16.699689 -0.00011665954 -0.00016866 -4.5737011e-06 -0.00017674493 -16.699689 0 Loop time of 1.02094 on 1 procs for 681 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6995572666 -16.6996891142 -16.6996891142 Force two-norm initial, final = 0.0589591 1.49578e-07 Force max component initial, final = 0.0547976 1.04033e-07 Final line search alpha, max atom move = 1 1.04033e-07 Iterations, force evaluations = 681 1361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85811 | 0.85811 | 0.85811 | 0.0 | 84.05 Neigh | 0.011113 | 0.011113 | 0.011113 | 0.0 | 1.09 Comm | 0.038615 | 0.038615 | 0.038615 | 0.0 | 3.78 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.07 Other | | 0.1122 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046728 -16.692234 -16.692234 60.681374 -17.492984 18.337115 181.19999 -16.692234 0 1046800 -16.69271 -16.69271 0.85676361 1.1577925 0.3192094 1.0932889 -16.69271 0 1046900 -16.692715 -16.692715 1.1713191 1.5055205 1.142746 0.8656908 -16.692715 0 1047000 -16.692715 -16.692715 -0.0018876708 -0.0032852454 -0.0055585857 0.0031808188 -16.692715 0 1047083 -16.692715 -16.692715 -7.3305636e-07 1.5266671e-05 -2.8387306e-05 1.0921466e-05 -16.692715 0 Loop time of 0.537371 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6922338425 -16.6927150066 -16.6927150066 Force two-norm initial, final = 0.11472 3.71044e-07 Force max component initial, final = 0.106676 8.29298e-08 Final line search alpha, max atom move = 0.5 4.14649e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44168 | 0.44168 | 0.44168 | 0.0 | 82.19 Neigh | 0.018512 | 0.018512 | 0.018512 | 0.0 | 3.44 Comm | 0.020265 | 0.020265 | 0.020265 | 0.0 | 3.77 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.07 Other | | 0.05646 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63058 ave 63058 max 63058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63058 Ave neighs/atom = 543.603 Neighbor list builds = 16 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 : 1047083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047083 -16.683143 -16.683143 80.161263 -20.714573 23.094174 238.10419 -16.683143 0 1047100 -16.683823 -16.683823 7.5155168 11.319776 12.83663 -1.6098555 -16.683823 0 1047200 -16.68393 -16.68393 -5.1264355 -5.9528154 -5.798968 -3.627523 -16.68393 0 1047300 -16.683931 -16.683931 0.021827712 0.011252617 0.023195239 0.031035281 -16.683931 0 1047400 -16.683931 -16.683931 8.7635515e-05 0.0002129382 0.0002755873 -0.00022561895 -16.683931 0 1047439 -16.683931 -16.683931 -5.0812767e-07 -2.777986e-06 1.7194873e-06 -4.6588429e-07 -16.683931 0 Loop time of 0.541884 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 = -16.6831427849 -16.6839307715 -16.6839307715 Force two-norm initial, final = 0.150362 5.04956e-08 Force max component initial, final = 0.140217 1.17113e-08 Final line search alpha, max atom move = 0.5 5.85563e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45381 | 0.45381 | 0.45381 | 0.0 | 83.75 Neigh | 0.0078611 | 0.0078611 | 0.0078611 | 0.0 | 1.45 Comm | 0.020489 | 0.020489 | 0.020489 | 0.0 | 3.78 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.06 Other | | 0.05929 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 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 : 1047439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047439 -16.673721 -16.673721 86.411035 -24.433581 24.815203 258.85148 -16.673721 0 1047500 -16.674602 -16.674602 -4.111041 -1.0471824 -14.565278 3.2793371 -16.674602 0 1047600 -16.674624 -16.674624 0.034425471 -0.46641037 0.32792662 0.24176017 -16.674624 0 1047700 -16.674624 -16.674624 -0.63575737 -0.23093393 -0.61262119 -1.063717 -16.674624 0 1047800 -16.674624 -16.674624 0.060519885 0.14739024 0.33232525 -0.29815583 -16.674624 0 1047900 -16.674624 -16.674624 -0.07045566 -0.058059066 -0.11216804 -0.041139869 -16.674624 0 1048000 -16.674624 -16.674624 -0.002832418 -0.0037387214 -0.0028456101 -0.0019129226 -16.674624 0 1048013 -16.674624 -16.674624 -0.00094351563 -0.0010508564 -0.0019798905 0.00020020005 -16.674624 0 Loop time of 0.916625 on 1 procs for 574 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 = -16.6737205923 -16.6746240916 -16.6746240916 Force two-norm initial, final = 0.163393 2.04629e-06 Force max component initial, final = 0.152493 1.16679e-06 Final line search alpha, max atom move = 1 1.16679e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76332 | 0.76332 | 0.76332 | 0.0 | 83.28 Neigh | 0.016955 | 0.016955 | 0.016955 | 0.0 | 1.85 Comm | 0.034626 | 0.034626 | 0.034626 | 0.0 | 3.78 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.07 Other | | 0.101 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63066 ave 63066 max 63066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63066 Ave neighs/atom = 543.672 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048013 -16.679825 -16.679825 -45.313897 -9.4163574 7.0187051 -133.54404 -16.679825 0 1048100 -16.680108 -16.680108 -1.6834234 -1.2685018 -2.4244995 -1.357269 -16.680108 0 1048200 -16.680109 -16.680109 -0.01075013 0.0074562552 0.0062935729 -0.046000219 -16.680109 0 1048300 -16.680109 -16.680109 0.0036618249 0.0050032178 0.0050568096 0.00092544722 -16.680109 0 1048358 -16.680109 -16.680109 -4.690354e-05 -0.00010372328 -0.00010212594 6.5138603e-05 -16.680109 0 Loop time of 0.540069 on 1 procs for 345 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6798248237 -16.6801091549 -16.6801091549 Force two-norm initial, final = 0.0838361 1.49334e-07 Force max component initial, final = 0.0787058 6.11156e-08 Final line search alpha, max atom move = 1 6.11156e-08 Iterations, force evaluations = 345 689 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44806 | 0.44806 | 0.44806 | 0.0 | 82.96 Neigh | 0.013055 | 0.013055 | 0.013055 | 0.0 | 2.42 Comm | 0.020411 | 0.020411 | 0.020411 | 0.0 | 3.78 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.07 Other | | 0.05807 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63098 ave 63098 max 63098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63098 Ave neighs/atom = 543.948 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048358 -16.670597 -16.670597 80.503228 -28.424772 27.592613 242.34184 -16.670597 0 1048400 -16.671362 -16.671362 -10.498873 -22.407224 -4.0591589 -5.030237 -16.671362 0 1048500 -16.671392 -16.671392 -1.0321686 -1.3881884 -0.78499262 -0.92332479 -16.671392 0 1048600 -16.671392 -16.671392 0.19349602 0.011801808 0.21514639 0.35353985 -16.671392 0 1048700 -16.671392 -16.671392 -0.048488253 -0.12188377 -0.100774 0.077193007 -16.671392 0 1048800 -16.671392 -16.671392 -0.0047007865 -0.0099540498 -0.005682256 0.0015339463 -16.671392 0 1048900 -16.671392 -16.671392 -0.00026174953 -0.00017396912 -0.00036877177 -0.00024250771 -16.671392 0 1049000 -16.671392 -16.671392 -1.2702696e-06 -2.979695e-06 1.497573e-06 -2.3286868e-06 -16.671392 0 1049064 -16.671392 -16.671392 -1.0036637e-09 3.8688199e-09 -1.2075952e-09 -5.6722158e-09 -16.671392 0 Loop time of 1.12614 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 = -16.6705974389 -16.6713920986 -16.6713920986 Force two-norm initial, final = 0.153533 1.5803e-10 Force max component initial, final = 0.142791 3.85829e-11 Final line search alpha, max atom move = 0.5 1.92915e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93564 | 0.93564 | 0.93564 | 0.0 | 83.08 Neigh | 0.023403 | 0.023403 | 0.023403 | 0.0 | 2.08 Comm | 0.042557 | 0.042557 | 0.042557 | 0.0 | 3.78 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.07 Other | | 0.1236 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63074 ave 63074 max 63074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63074 Ave neighs/atom = 543.741 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049064 -16.662757 -16.662757 74.633933 -25.873595 24.504251 225.27114 -16.662757 0 1049100 -16.663399 -16.663399 6.3200295 6.8953041 6.7409648 5.3238194 -16.663399 0 1049200 -16.663435 -16.663435 -1.2320595 -0.53800205 -1.3038997 -1.8542766 -16.663435 0 1049300 -16.663435 -16.663435 -0.003590683 0.019724876 0.0072681223 -0.037765047 -16.663435 0 1049375 -16.663435 -16.663435 -5.6648064e-06 -0.00020827646 6.7188505e-05 0.00012409354 -16.663435 0 Loop time of 0.478609 on 1 procs for 311 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 = -16.6627569326 -16.6634349769 -16.6634349769 Force two-norm initial, final = 0.142443 2.72027e-07 Force max component initial, final = 0.132786 1.22826e-07 Final line search alpha, max atom move = 0.5 6.1413e-08 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39094 | 0.39094 | 0.39094 | 0.0 | 81.68 Neigh | 0.019384 | 0.019384 | 0.019384 | 0.0 | 4.05 Comm | 0.018269 | 0.018269 | 0.018269 | 0.0 | 3.82 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.06 Other | | 0.04964 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 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 : 1049375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049375 -16.65605 -16.65605 64.766134 -22.495293 20.491169 196.30253 -16.65605 0 1049400 -16.65653 -16.65653 -10.018383 -25.162359 19.024149 -23.916937 -16.65653 0 1049500 -16.656564 -16.656564 0.62223076 -0.020016986 1.8393749 0.047334323 -16.656564 0 1049600 -16.656564 -16.656564 0.063115954 0.083416601 0.23746485 -0.13153359 -16.656564 0 1049700 -16.656564 -16.656564 0.027931589 -0.0067131727 0.017099919 0.073408021 -16.656564 0 1049800 -16.656564 -16.656564 -0.0049599609 -0.0034030623 -0.0067322557 -0.0047445647 -16.656564 0 1049900 -16.656564 -16.656564 0.00017824151 0.00020960473 0.00019923374 0.00012588606 -16.656564 0 1050000 -16.656564 -16.656564 -9.7000903e-06 -9.0759608e-06 -1.2483792e-05 -7.5405179e-06 -16.656564 0 1050045 -16.656564 -16.656564 -1.8507541e-05 -2.5666933e-05 1.7358684e-06 -3.1591558e-05 -16.656564 0 Loop time of 0.992098 on 1 procs for 670 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6560497112 -16.6565639635 -16.6565639635 Force two-norm initial, final = 0.123963 2.44593e-08 Force max component initial, final = 0.115755 1.86284e-08 Final line search alpha, max atom move = 1 1.86284e-08 Iterations, force evaluations = 670 1339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83369 | 0.83369 | 0.83369 | 0.0 | 84.03 Neigh | 0.014296 | 0.014296 | 0.014296 | 0.0 | 1.44 Comm | 0.037457 | 0.037457 | 0.037457 | 0.0 | 3.78 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.06 Other | | 0.1058 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62978 ave 62978 max 62978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62978 Ave neighs/atom = 542.914 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050045 -16.650601 -16.650601 52.899095 -18.762356 16.513305 160.94634 -16.650601 0 1050100 -16.650936 -16.650936 -6.2083486 -2.2657258 -3.2011567 -13.158163 -16.650936 0 1050200 -16.650949 -16.650949 -1.0618408 -0.42665887 -1.1404518 -1.6184115 -16.650949 0 1050300 -16.650949 -16.650949 0.072866823 0.27304139 -0.41566163 0.36122071 -16.650949 0 1050400 -16.650949 -16.650949 -0.34270545 -0.39369858 -0.43035984 -0.20405794 -16.650949 0 1050500 -16.650949 -16.650949 -0.0013671626 -0.0013011886 -0.0015981761 -0.0012021232 -16.650949 0 1050600 -16.650949 -16.650949 1.1840837e-05 2.2436211e-05 5.6653948e-06 7.4209048e-06 -16.650949 0 1050651 -16.650949 -16.650949 -1.1654152e-06 -3.0481517e-06 -4.2501038e-06 3.8020099e-06 -16.650949 0 Loop time of 0.933488 on 1 procs for 606 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 = -16.6506007619 -16.6509490563 -16.6509490563 Force two-norm initial, final = 0.101589 4.82815e-09 Force max component initial, final = 0.0949383 2.50767e-09 Final line search alpha, max atom move = 1 2.50767e-09 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78038 | 0.78038 | 0.78038 | 0.0 | 83.60 Neigh | 0.01572 | 0.01572 | 0.01572 | 0.0 | 1.68 Comm | 0.035101 | 0.035101 | 0.035101 | 0.0 | 3.76 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.06 Other | | 0.1016 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62978 ave 62978 max 62978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62978 Ave neighs/atom = 542.914 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 : 1050651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050651 -16.646438 -16.646438 40.180717 -15.039426 12.328 123.25358 -16.646438 0 1050700 -16.646639 -16.646639 1.2223657 -2.568605 3.4092848 2.8264172 -16.646639 0 1050800 -16.646644 -16.646644 0.24949103 1.0999649 -0.58208318 0.23059134 -16.646644 0 1050900 -16.646645 -16.646645 0.0075430045 -0.13196445 -0.0016310737 0.15622454 -16.646645 0 1051000 -16.646645 -16.646645 -0.00033277367 -0.010733622 0.045710109 -0.035974808 -16.646645 0 1051100 -16.646645 -16.646645 -2.1856061e-05 7.9246067e-05 0.0001788957 -0.00032370995 -16.646645 0 1051110 -16.646645 -16.646645 3.2437163e-06 8.2617771e-06 -5.2613331e-05 5.4082702e-05 -16.646645 0 Loop time of 0.701349 on 1 procs for 459 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 = -16.6464382066 -16.6466445963 -16.6466445963 Force two-norm initial, final = 0.0777847 1.40168e-07 Force max component initial, final = 0.0727251 3.19109e-08 Final line search alpha, max atom move = 0.5 1.59555e-08 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58789 | 0.58789 | 0.58789 | 0.0 | 83.82 Neigh | 0.0097334 | 0.0097334 | 0.0097334 | 0.0 | 1.39 Comm | 0.026609 | 0.026609 | 0.026609 | 0.0 | 3.79 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.07 Other | | 0.07655 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 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 : 1051110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051110 -16.643573 -16.643573 28.033767 -11.363432 8.8241687 86.640564 -16.643573 0 1051200 -16.643673 -16.643673 0.47243942 1.2477708 2.2578129 -2.0882654 -16.643673 0 1051300 -16.643674 -16.643674 0.064667883 0.23676555 0.0015385851 -0.044300482 -16.643674 0 1051400 -16.643674 -16.643674 0.23082452 0.23009909 0.0090806919 0.45329377 -16.643674 0 1051500 -16.643674 -16.643674 0.016540437 0.017131699 0.025519726 0.0069698871 -16.643674 0 1051600 -16.643674 -16.643674 0.00080505139 -0.0023875489 0.00017088047 0.0046318226 -16.643674 0 1051700 -16.643674 -16.643674 -0.0003462704 -0.00033783358 -0.00019333428 -0.00050764334 -16.643674 0 1051701 -16.643674 -16.643674 -3.5892395e-05 -0.00017187703 -0.00011022815 0.000174428 -16.643674 0 Loop time of 0.913567 on 1 procs for 591 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 = -16.6435733643 -16.6436735862 -16.6436735862 Force two-norm initial, final = 0.0546183 1.69171e-07 Force max component initial, final = 0.0511333 1.02943e-07 Final line search alpha, max atom move = 1 1.02943e-07 Iterations, force evaluations = 591 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77452 | 0.77452 | 0.77452 | 0.0 | 84.78 Neigh | 0.0048871 | 0.0048871 | 0.0048871 | 0.0 | 0.53 Comm | 0.033859 | 0.033859 | 0.033859 | 0.0 | 3.71 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.07 Other | | 0.0995 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 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 : 1051701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051701 -16.641999 -16.641999 15.609559 -4.8022602 4.6215102 47.009426 -16.641999 0 1051800 -16.642029 -16.642029 -0.051766155 -0.23869014 -0.028660224 0.1120519 -16.642029 0 1051900 -16.642029 -16.642029 0.0071499428 0.045405975 -0.045644765 0.021688618 -16.642029 0 1052000 -16.642029 -16.642029 0.00078227083 -0.013613188 0.016874488 -0.0009144869 -16.642029 0 1052072 -16.642029 -16.642029 5.5817726e-05 6.6817822e-05 3.9098415e-05 6.1536942e-05 -16.642029 0 Loop time of 0.5822 on 1 procs for 371 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 = -16.6419987514 -16.6420294836 -16.6420294836 Force two-norm initial, final = 0.029576 3.86435e-07 Force max component initial, final = 0.0277483 7.73011e-08 Final line search alpha, max atom move = 0.5 3.86505e-08 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49843 | 0.49843 | 0.49843 | 0.0 | 85.61 Neigh | 0.0039001 | 0.0039001 | 0.0039001 | 0.0 | 0.67 Comm | 0.020459 | 0.020459 | 0.020459 | 0.0 | 3.51 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.06 Other | | 0.05896 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 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 : 1052072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052072 -16.641701 -16.641701 3.2557391 -1.2561279 1.418093 9.6052522 -16.641701 0 1052100 -16.641702 -16.641702 -1.0894587 -1.3452984 -0.022802436 -1.9002754 -16.641702 0 1052200 -16.641702 -16.641702 -0.010810888 0.021063389 -0.033495892 -0.020000162 -16.641702 0 1052300 -16.641702 -16.641702 -0.0025259413 0.0042407664 -0.0060521168 -0.0057664736 -16.641702 0 1052400 -16.641702 -16.641702 -7.985055e-05 -0.00010063193 -5.7855976e-05 -8.106374e-05 -16.641702 0 1052427 -16.641702 -16.641702 -3.1040079e-07 -6.9006606e-07 6.3984282e-07 -8.8097913e-07 -16.641702 0 Loop time of 0.549133 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6417010627 -16.6417023461 -16.6417023461 Force two-norm initial, final = 0.00608392 4.48276e-08 Force max component initial, final = 0.00567021 1.15137e-08 Final line search alpha, max atom move = 0.5 5.75686e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46805 | 0.46805 | 0.46805 | 0.0 | 85.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020351 | 0.020351 | 0.020351 | 0.0 | 3.71 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.07 Other | | 0.06025 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 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 : 1052427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052427 -16.642682 -16.642682 -9.2536563 3.1274186 -2.8258431 -28.062544 -16.642682 0 1052500 -16.642693 -16.642693 0.22483494 1.1453495 0.18742172 -0.65826638 -16.642693 0 1052600 -16.642693 -16.642693 0.04508983 0.0010232303 0.22358446 -0.0893382 -16.642693 0 1052700 -16.642693 -16.642693 0.017048505 -0.030833963 0.04486978 0.037109698 -16.642693 0 1052794 -16.642693 -16.642693 -6.499341e-06 5.7215468e-05 8.9903491e-05 -0.00016661698 -16.642693 0 Loop time of 0.584906 on 1 procs for 367 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.64268182 -16.6426926991 -16.6426926991 Force two-norm initial, final = 0.017617 5.72636e-07 Force max component initial, final = 0.0165663 1.08927e-07 Final line search alpha, max atom move = 0.5 5.44636e-08 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50019 | 0.50019 | 0.50019 | 0.0 | 85.52 Neigh | 0.003859 | 0.003859 | 0.003859 | 0.0 | 0.66 Comm | 0.020585 | 0.020585 | 0.020585 | 0.0 | 3.52 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.07 Other | | 0.05983 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052794 -16.644949 -16.644949 -19.852774 9.2120876 -6.2945459 -62.475865 -16.644949 0 1052800 -16.644988 -16.644988 -9.7047127 -3.7762581 -20.758463 -4.5794166 -16.644988 0 1052900 -16.645006 -16.645006 -0.045848033 -0.044239191 -0.03993764 -0.053367269 -16.645006 0 1053000 -16.645006 -16.645006 -0.0017524559 -0.0068455525 0.00020559136 0.0013825934 -16.645006 0 1053100 -16.645006 -16.645006 0.00013953711 -0.00019810235 -0.00016245048 0.00077916417 -16.645006 0 1053200 -16.645006 -16.645006 -0.00021961113 3.569573e-05 -0.00046561093 -0.00022891818 -16.645006 0 1053300 -16.645006 -16.645006 -7.1085079e-07 2.1549656e-05 -1.4811695e-05 -8.8705136e-06 -16.645006 0 1053400 -16.645006 -16.645006 -2.4498505e-08 4.7807606e-08 -4.3699972e-09 -1.1693312e-07 -16.645006 0 1053500 -16.645006 -16.645006 -7.5908637e-09 -9.1601612e-09 -6.8871112e-09 -6.7253186e-09 -16.645006 0 1053501 -16.645006 -16.645006 -3.513298e-09 1.1318296e-07 -1.0870757e-07 -1.501528e-08 -16.645006 0 Loop time of 1.07463 on 1 procs for 707 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.644949065 -16.6450063165 -16.6450063165 Force two-norm initial, final = 0.0395072 9.34323e-11 Force max component initial, final = 0.0368796 6.68029e-11 Final line search alpha, max atom move = 1 6.68029e-11 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91115 | 0.91115 | 0.91115 | 0.0 | 84.79 Neigh | 0.0059161 | 0.0059161 | 0.0059161 | 0.0 | 0.55 Comm | 0.040089 | 0.040089 | 0.040089 | 0.0 | 3.73 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.07 Other | | 0.1165 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 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 : 1053501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053501 -16.648503 -16.648503 -32.36043 11.497876 -9.7333116 -98.845855 -16.648503 0 1053600 -16.648645 -16.648645 -0.020063372 0.084376649 0.10045872 -0.24502548 -16.648645 0 1053700 -16.648645 -16.648645 0.0080511542 0.017355624 0.0033625703 0.0034352689 -16.648645 0 1053800 -16.648645 -16.648645 -0.0050609422 -0.009551025 -0.00078012798 -0.0048516735 -16.648645 0 1053900 -16.648645 -16.648645 0.00019822552 0.00019052895 0.0002225231 0.00018162451 -16.648645 0 1054000 -16.648645 -16.648645 -2.7225974e-05 -2.4555079e-05 -3.3238715e-05 -2.3884127e-05 -16.648645 0 1054043 -16.648645 -16.648645 -1.7275275e-05 2.8334967e-05 -8.7322288e-06 -7.1428563e-05 -16.648645 0 Loop time of 0.935696 on 1 procs for 542 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6485029136 -16.6486449803 -16.6486449803 Force two-norm initial, final = 0.0621588 4.57585e-08 Force max component initial, final = 0.0583419 4.21595e-08 Final line search alpha, max atom move = 1 4.21595e-08 Iterations, force evaluations = 542 1083 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78819 | 0.78819 | 0.78819 | 0.0 | 84.24 Neigh | 0.0086961 | 0.0086961 | 0.0086961 | 0.0 | 0.93 Comm | 0.029833 | 0.029833 | 0.029833 | 0.0 | 3.19 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.06 Other | | 0.1083 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 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 : 1054043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054043 -16.65335 -16.65335 -42.129901 15.27324 -12.77836 -128.88458 -16.65335 0 1054100 -16.653599 -16.653599 -5.6938943 -2.6906238 -4.6708247 -9.7202343 -16.653599 0 1054200 -16.653604 -16.653604 -0.170591 -0.89982514 -0.75711498 1.1451671 -16.653604 0 1054300 -16.653605 -16.653605 0.50033723 0.33824292 0.14111344 1.0216553 -16.653605 0 1054400 -16.653605 -16.653605 -0.35193712 -0.40016048 -0.41042018 -0.24523069 -16.653605 0 1054500 -16.653605 -16.653605 -0.0050233034 -0.052283232 -0.0044042586 0.041617581 -16.653605 0 1054600 -16.653605 -16.653605 0.012039216 0.0026245438 0.01338931 0.020103794 -16.653605 0 1054700 -16.653605 -16.653605 0.0071323413 0.0063888716 0.018721724 -0.0037135723 -16.653605 0 1054800 -16.653605 -16.653605 -0.0030698926 0.0011584203 -0.005760944 -0.0046071541 -16.653605 0 1054839 -16.653605 -16.653605 0.00084623261 0.00022719202 -0.00064716952 0.0029586753 -16.653605 0 Loop time of 1.49975 on 1 procs for 796 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 = -16.6533503579 -16.6536050613 -16.6536050613 Force two-norm initial, final = 0.0812796 1.83439e-06 Force max component initial, final = 0.0760567 1.74597e-06 Final line search alpha, max atom move = 1 1.74597e-06 Iterations, force evaluations = 796 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2342 | 1.2342 | 1.2342 | 0.0 | 82.29 Neigh | 0.031255 | 0.031255 | 0.031255 | 0.0 | 2.08 Comm | 0.064805 | 0.064805 | 0.064805 | 0.0 | 4.32 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.06 Other | | 0.1685 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 18 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054839 -16.65947 -16.65947 -51.642419 18.833377 -15.565262 -158.19537 -16.65947 0 1054900 -16.659856 -16.659856 -0.78159438 -1.1270468 -1.8513174 0.63358098 -16.659856 0 1055000 -16.659863 -16.659863 0.36833501 -0.29051231 0.42453525 0.97098208 -16.659863 0 1055100 -16.659863 -16.659863 0.066411733 0.23531076 0.01544518 -0.051520741 -16.659863 0 1055200 -16.659863 -16.659863 0.080062079 0.035739416 0.096781496 0.10766533 -16.659863 0 1055300 -16.659863 -16.659863 -0.021547049 -0.01849522 -0.032349628 -0.0137963 -16.659863 0 1055400 -16.659863 -16.659863 0.014739483 0.026947393 0.0040391925 0.013231865 -16.659863 0 1055500 -16.659863 -16.659863 -0.0050458744 -0.0016964625 -0.0017143121 -0.011726849 -16.659863 0 1055600 -16.659863 -16.659863 0.00011376427 0.00035523747 -6.550786e-05 5.1563202e-05 -16.659863 0 1055700 -16.659863 -16.659863 -4.0773914e-06 -1.330379e-05 3.4367108e-06 -2.3650944e-06 -16.659863 0 1055800 -16.659863 -16.659863 -4.8951592e-06 -3.7990374e-06 5.2217001e-08 -1.0938657e-05 -16.659863 0 1055900 -16.659863 -16.659863 2.1512456e-07 -1.2711537e-06 1.776632e-06 1.3989534e-07 -16.659863 0 1055913 -16.659863 -16.659863 -2.0874764e-09 -5.4736212e-08 4.5237861e-08 3.2359217e-09 -16.659863 0 Loop time of 1.86516 on 1 procs for 1074 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6594696908 -16.6598631168 -16.6598631168 Force two-norm initial, final = 0.099831 1.81585e-10 Force max component initial, final = 0.0933295 5.07259e-11 Final line search alpha, max atom move = 0.5 2.53629e-11 Iterations, force evaluations = 1074 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5859 | 1.5859 | 1.5859 | 0.0 | 85.03 Neigh | 0.014958 | 0.014958 | 0.014958 | 0.0 | 0.80 Comm | 0.061001 | 0.061001 | 0.061001 | 0.0 | 3.27 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.02 Modify | 0.0011322 | 0.0011322 | 0.0011322 | 0.0 | 0.06 Other | | 0.2019 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 13 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 : 1055913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055913 -16.666768 -16.666768 -60.103282 21.103155 -18.418511 -182.99449 -16.666768 0 1056000 -16.667305 -16.667305 -1.4430593 -3.9944116 2.5863111 -2.9210774 -16.667305 0 1056100 -16.667307 -16.667307 0.13710412 0.13399916 0.49391539 -0.21660218 -16.667307 0 1056200 -16.667308 -16.667308 -0.24905728 -0.12347804 -0.26672619 -0.3569676 -16.667308 0 1056300 -16.667308 -16.667308 -0.0037985819 0.0065160011 -0.015617351 -0.0022943954 -16.667308 0 1056400 -16.667308 -16.667308 -0.0064583346 -0.028046337 0.015165726 -0.0064943929 -16.667308 0 1056500 -16.667308 -16.667308 -8.4351491e-05 0.0014181988 -0.0015430774 -0.00012817583 -16.667308 0 1056600 -16.667308 -16.667308 -0.00012244895 -0.0017694206 0.0013814049 2.0668843e-05 -16.667308 0 1056655 -16.667308 -16.667308 0.00012737315 0.00016286872 0.00015759881 6.1651922e-05 -16.667308 0 Loop time of 1.27034 on 1 procs for 742 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 = -16.6667677335 -16.6673075787 -16.6673075787 Force two-norm initial, final = 0.115559 1.42854e-07 Force max component initial, final = 0.107926 9.60153e-08 Final line search alpha, max atom move = 1 9.60153e-08 Iterations, force evaluations = 742 1483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0949 | 1.0949 | 1.0949 | 0.0 | 86.19 Neigh | 0.014603 | 0.014603 | 0.014603 | 0.0 | 1.15 Comm | 0.041251 | 0.041251 | 0.041251 | 0.0 | 3.25 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.06 Other | | 0.1186 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62939 ave 62939 max 62939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62939 Ave neighs/atom = 542.578 Neighbor list builds = 11 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 : 1056655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056655 -16.675029 -16.675029 -67.732537 22.308833 -21.189443 -204.317 -16.675029 0 1056700 -16.675686 -16.675686 -4.3458638 7.0018933 4.9183625 -24.957847 -16.675686 0 1056800 -16.675702 -16.675702 -0.086462034 -1.0979644 0.38265078 0.45592751 -16.675702 0 1056900 -16.675702 -16.675702 0.11187905 0.18564543 0.13721205 0.012779654 -16.675702 0 1057000 -16.675702 -16.675702 0.031364188 -0.003242622 0.10081985 -0.0034846596 -16.675702 0 1057100 -16.675702 -16.675702 1.8601053e-05 -0.00020480993 0.00017529473 8.5318366e-05 -16.675702 0 1057156 -16.675702 -16.675702 -5.3974743e-07 1.4124212e-07 -2.8586854e-07 -1.4746159e-06 -16.675702 0 Loop time of 0.861285 on 1 procs for 501 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 = -16.6750294996 -16.6757022992 -16.6757022992 Force two-norm initial, final = 0.128877 8.01592e-09 Force max component initial, final = 0.120459 1.52843e-09 Final line search alpha, max atom move = 0.5 7.64213e-10 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7232 | 0.7232 | 0.7232 | 0.0 | 83.97 Neigh | 0.014441 | 0.014441 | 0.014441 | 0.0 | 1.68 Comm | 0.036068 | 0.036068 | 0.036068 | 0.0 | 4.19 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.06 Other | | 0.08696 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62932 ave 62932 max 62932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62932 Ave neighs/atom = 542.517 Neighbor list builds = 13 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057156 -16.683842 -16.683842 -70.75262 22.454689 -24.38953 -210.32302 -16.683842 0 1057200 -16.684537 -16.684537 3.9238779 7.9720005 1.1783538 2.6212793 -16.684537 0 1057300 -16.684574 -16.684574 -0.19242336 -0.3165381 0.13564048 -0.39637246 -16.684574 0 1057400 -16.684574 -16.684574 0.045030304 0.042490044 -0.060974034 0.1535749 -16.684574 0 1057500 -16.684574 -16.684574 0.0078619143 0.0060645234 0.018394902 -0.00087368272 -16.684574 0 1057600 -16.684574 -16.684574 -1.381547e-05 -0.0003478872 0.00025113061 5.5310183e-05 -16.684574 0 1057700 -16.684574 -16.684574 1.4233641e-05 3.4730465e-05 -8.2808713e-06 1.6251329e-05 -16.684574 0 1057800 -16.684574 -16.684574 2.8664106e-07 -1.7688492e-07 7.006612e-07 3.3614691e-07 -16.684574 0 1057900 -16.684574 -16.684574 -5.1886426e-10 -3.3730299e-09 2.7089007e-11 1.7893481e-09 -16.684574 0 1058000 -16.684574 -16.684574 6.2447709e-10 6.7037439e-10 8.4410779e-10 3.5894907e-10 -16.684574 0 1058021 -16.684574 -16.684574 -2.35889e-10 -2.3724309e-10 2.9538338e-10 -7.6580728e-10 -16.684574 0 Loop time of 1.46474 on 1 procs for 865 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 = -16.6838416804 -16.6845743409 -16.6845743409 Force two-norm initial, final = 0.13297 9.57209e-13 Force max component initial, final = 0.123951 4.51343e-13 Final line search alpha, max atom move = 1 4.51343e-13 Iterations, force evaluations = 865 1729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2588 | 1.2588 | 1.2588 | 0.0 | 85.94 Neigh | 0.010829 | 0.010829 | 0.010829 | 0.0 | 0.74 Comm | 0.047175 | 0.047175 | 0.047175 | 0.0 | 3.22 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.02 Modify | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.06 Other | | 0.1468 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62986 ave 62986 max 62986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62986 Ave neighs/atom = 542.983 Neighbor list builds = 11 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 : 1058021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058021 -16.69242 -16.69242 -67.201967 22.129791 -25.222266 -198.51343 -16.69242 0 1058100 -16.693078 -16.693078 -5.7038682 -17.614091 8.7223156 -8.2198296 -16.693078 0 1058200 -16.693084 -16.693084 -0.15191463 -0.65811167 0.65032432 -0.44795655 -16.693084 0 1058300 -16.693085 -16.693085 -0.043917482 -0.12306166 0.035027214 -0.043718 -16.693085 0 1058400 -16.693085 -16.693085 -0.00048335966 0.00025663647 0.0005791373 -0.0022858528 -16.693085 0 1058500 -16.693085 -16.693085 3.2973956e-05 4.2899622e-05 3.010703e-06 5.3011544e-05 -16.693085 0 1058600 -16.693085 -16.693085 -1.0642993e-07 -9.7026283e-08 -1.873973e-07 -3.4866211e-08 -16.693085 0 1058697 -16.693085 -16.693085 -4.9783806e-10 -6.9615746e-10 -8.5869192e-11 -7.1148753e-10 -16.693085 0 Loop time of 1.20614 on 1 procs for 676 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 = -16.6924204257 -16.6930845988 -16.6930845988 Force two-norm initial, final = 0.125861 6.95388e-13 Force max component initial, final = 0.116944 4.19165e-13 Final line search alpha, max atom move = 1 4.19165e-13 Iterations, force evaluations = 676 1351 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0283 | 1.0283 | 1.0283 | 0.0 | 85.25 Neigh | 0.016803 | 0.016803 | 0.016803 | 0.0 | 1.39 Comm | 0.039552 | 0.039552 | 0.039552 | 0.0 | 3.28 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.06 Other | | 0.1207 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 Neighbor list builds = 15 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 : 1058697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058697 -16.699562 -16.699562 -55.821735 19.256263 -23.382211 -163.33926 -16.699562 0 1058700 -16.699661 -16.699661 6.7424602 -171.43354 1.5556061 190.10531 -16.699661 0 1058800 -16.700003 -16.700003 1.0868257 1.8808194 -2.7716768 4.1513346 -16.700003 0 1058900 -16.700004 -16.700004 -0.043104191 0.039580492 0.035359275 -0.20425234 -16.700004 0 1059000 -16.700004 -16.700004 0.014676706 -0.011417032 -0.0044457924 0.059892942 -16.700004 0 1059100 -16.700004 -16.700004 -0.0019232407 -0.0020279982 -0.0016114574 -0.0021302666 -16.700004 0 1059133 -16.700004 -16.700004 -4.6874639e-06 -2.2521585e-06 -5.6783811e-06 -6.1318519e-06 -16.700004 0 Loop time of 0.81269 on 1 procs for 436 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 = -16.6995616758 -16.7000035636 -16.7000035636 Force two-norm initial, final = 0.103774 1.01237e-07 Force max component initial, final = 0.0961874 1.83888e-08 Final line search alpha, max atom move = 0.5 9.1944e-09 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66836 | 0.66836 | 0.66836 | 0.0 | 82.24 Neigh | 0.021161 | 0.021161 | 0.021161 | 0.0 | 2.60 Comm | 0.026597 | 0.026597 | 0.026597 | 0.0 | 3.27 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.06 Other | | 0.09598 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 Neighbor list builds = 19 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059133 -16.703734 -16.703734 -30.28065 17.268365 -17.229418 -90.880897 -16.703734 0 1059200 -16.703872 -16.703872 4.3575295 -0.41595028 4.6979702 8.7905687 -16.703872 0 1059300 -16.703874 -16.703874 -0.14716044 -0.57418795 -0.50940223 0.64210887 -16.703874 0 1059400 -16.703874 -16.703874 -0.32863553 -0.15587091 -0.72774156 -0.10229412 -16.703874 0 1059500 -16.703874 -16.703874 0.014282943 0.039388879 -0.0069480434 0.010407992 -16.703874 0 1059600 -16.703874 -16.703874 -0.004398593 -0.0073590423 -0.0028618754 -0.0029748612 -16.703874 0 1059638 -16.703874 -16.703874 0.004095232 0.005832302 0.0037695521 0.002683842 -16.703874 0 Loop time of 0.845193 on 1 procs for 505 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7037342015 -16.703873761 -16.703873761 Force two-norm initial, final = 0.0588548 4.41118e-06 Force max component initial, final = 0.0535022 3.43261e-06 Final line search alpha, max atom move = 1 3.43261e-06 Iterations, force evaluations = 505 1009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72783 | 0.72783 | 0.72783 | 0.0 | 86.11 Neigh | 0.0070052 | 0.0070052 | 0.0070052 | 0.0 | 0.83 Comm | 0.034672 | 0.034672 | 0.034672 | 0.0 | 4.10 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.06 Other | | 0.07507 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 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 : 1059638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059638 -16.703593 -16.703593 2.5486744 10.75179 -9.0784625 5.9726961 -16.703593 0 1059700 -16.703594 -16.703594 0.10778726 0.23925066 0.13870374 -0.054592613 -16.703594 0 1059800 -16.703594 -16.703594 0.029077882 0.078323118 -0.0032451532 0.012155679 -16.703594 0 1059900 -16.703594 -16.703594 0.011548185 0.010559257 -0.0048812609 0.028966558 -16.703594 0 1059914 -16.703594 -16.703594 0.0051809512 0.006513525 -0.00051065478 0.0095399834 -16.703594 0 Loop time of 0.469314 on 1 procs for 276 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 = -16.7035930097 -16.7035937349 -16.7035937349 Force two-norm initial, final = 0.0090884 8.06957e-06 Force max component initial, final = 0.00632869 5.6154e-06 Final line search alpha, max atom move = 1 5.6154e-06 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39712 | 0.39712 | 0.39712 | 0.0 | 84.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015975 | 0.015975 | 0.015975 | 0.0 | 3.40 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.06 Other | | 0.05585 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 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 : 1059914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059914 -16.698882 -16.698882 39.792824 4.3478231 1.1331871 113.89746 -16.698882 0 1060000 -16.699077 -16.699077 0.47128081 0.051561724 1.4922499 -0.12996925 -16.699077 0 1060100 -16.699077 -16.699077 -0.0045432468 -0.0031442236 -0.0081538222 -0.0023316946 -16.699077 0 1060200 -16.699077 -16.699077 -2.9801392e-07 3.4427533e-06 6.2671329e-06 -1.0603928e-05 -16.699077 0 1060300 -16.699077 -16.699077 6.7187027e-07 1.1584921e-06 8.6491417e-07 -7.7954204e-09 -16.699077 0 1060400 -16.699077 -16.699077 -8.1408798e-08 -1.5081271e-07 -7.8193502e-08 -1.522018e-08 -16.699077 0 1060455 -16.699077 -16.699077 1.4605001e-09 -1.165086e-09 -6.8610815e-09 1.2407668e-08 -16.699077 0 Loop time of 0.940806 on 1 procs for 541 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 = -16.6988822011 -16.6990765944 -16.6990765944 Force two-norm initial, final = 0.0714972 8.42977e-12 Force max component initial, final = 0.0670428 7.30313e-12 Final line search alpha, max atom move = 1 7.30313e-12 Iterations, force evaluations = 541 1081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78999 | 0.78999 | 0.78999 | 0.0 | 83.97 Neigh | 0.011949 | 0.011949 | 0.011949 | 0.0 | 1.27 Comm | 0.031145 | 0.031145 | 0.031145 | 0.0 | 3.31 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.06 Other | | 0.107 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 1060455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060455 -16.690724 -16.690724 68.911791 -6.116345 9.688421 203.1633 -16.690724 0 1060500 -16.691287 -16.691287 2.9392466 4.7004571 -7.5169442 11.634227 -16.691287 0 1060600 -16.691319 -16.691319 0.0076708965 -0.71996946 0.87614085 -0.13315871 -16.691319 0 1060700 -16.691319 -16.691319 -0.025994338 -0.1612366 0.16813675 -0.084883167 -16.691319 0 1060800 -16.691319 -16.691319 -0.024230655 0.0054506835 -0.044975377 -0.033167272 -16.691319 0 1060900 -16.691319 -16.691319 0.011638065 0.0088977702 0.0088082132 0.017208211 -16.691319 0 1061000 -16.691319 -16.691319 -0.00026220824 -0.00036945101 -0.00037997055 -3.720315e-05 -16.691319 0 1061100 -16.691319 -16.691319 4.4134227e-06 2.16121e-05 2.3880341e-05 -3.2252173e-05 -16.691319 0 1061138 -16.691319 -16.691319 -2.1000648e-05 -1.1273789e-05 -8.8850861e-06 -4.284307e-05 -16.691319 0 Loop time of 1.02667 on 1 procs for 683 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6907243325 -16.6913191799 -16.6913191799 Force two-norm initial, final = 0.127675 2.67298e-08 Force max component initial, final = 0.119609 2.52213e-08 Final line search alpha, max atom move = 1 2.52213e-08 Iterations, force evaluations = 683 1365 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85975 | 0.85975 | 0.85975 | 0.0 | 83.74 Neigh | 0.021069 | 0.021069 | 0.021069 | 0.0 | 2.05 Comm | 0.038015 | 0.038015 | 0.038015 | 0.0 | 3.70 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.07 Other | | 0.107 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 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 : 1061138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061138 -16.68087 -16.68087 87.559514 -12.829982 15.18168 260.32684 -16.68087 0 1061200 -16.681784 -16.681784 5.241617 3.7338064 0.60751625 11.383528 -16.681784 0 1061300 -16.681799 -16.681799 -0.33280098 0.68343283 0.42658294 -2.1084187 -16.681799 0 1061400 -16.681799 -16.681799 -0.03903172 -0.055912727 -0.0018963417 -0.05928609 -16.681799 0 1061500 -16.681799 -16.681799 -0.024008996 -0.058762535 -0.047116313 0.033851859 -16.681799 0 1061600 -16.681799 -16.681799 0.0073924364 0.0034203021 0.012125877 0.0066311299 -16.681799 0 1061700 -16.681799 -16.681799 -0.0005280114 -0.00077559066 -0.0011137691 0.00030532553 -16.681799 0 1061800 -16.681799 -16.681799 1.5352762e-05 6.613138e-05 -1.1221912e-05 -8.8511839e-06 -16.681799 0 1061845 -16.681799 -16.681799 -5.0484809e-08 6.6320657e-08 -6.139517e-08 -1.5637991e-07 -16.681799 0 Loop time of 1.12329 on 1 procs for 707 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6808703686 -16.6817988887 -16.6817988887 Force two-norm initial, final = 0.163572 4.83632e-09 Force max component initial, final = 0.153313 1.35043e-09 Final line search alpha, max atom move = 0.5 6.75217e-10 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94073 | 0.94073 | 0.94073 | 0.0 | 83.75 Neigh | 0.018944 | 0.018944 | 0.018944 | 0.0 | 1.69 Comm | 0.041651 | 0.041651 | 0.041651 | 0.0 | 3.71 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.06 Other | | 0.1211 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 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 : 1061845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061845 -16.670759 -16.670759 93.700409 -17.448165 17.427806 281.12159 -16.670759 0 1061900 -16.671787 -16.671787 1.8097302 -1.8474725 2.479134 4.7975293 -16.671787 0 1062000 -16.671807 -16.671807 -4.3441175 -4.6553888 -4.1000494 -4.2769143 -16.671807 0 1062100 -16.671809 -16.671809 -0.065685889 0.35695471 0.39660412 -0.9506165 -16.671809 0 1062200 -16.67181 -16.67181 0.40122003 0.60218637 -0.37160531 0.97307902 -16.67181 0 1062300 -16.67181 -16.67181 0.011879328 0.035967675 -0.0071180897 0.0067883989 -16.67181 0 1062400 -16.67181 -16.67181 0.00017822895 -0.00075896512 0.0002697365 0.0010239155 -16.67181 0 1062500 -16.67181 -16.67181 0.00011190856 0.00017455711 4.7244085e-05 0.00011392447 -16.67181 0 1062551 -16.67181 -16.67181 -2.5578914e-09 4.1041257e-08 -4.2392306e-08 -6.3226251e-09 -16.67181 0 Loop time of 1.07636 on 1 procs for 706 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 = -16.6707585413 -16.6718101154 -16.6718101154 Force two-norm initial, final = 0.176605 6.80022e-09 Force max component initial, final = 0.165629 1.73072e-09 Final line search alpha, max atom move = 1 1.73072e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90338 | 0.90338 | 0.90338 | 0.0 | 83.93 Neigh | 0.018003 | 0.018003 | 0.018003 | 0.0 | 1.67 Comm | 0.040084 | 0.040084 | 0.040084 | 0.0 | 3.72 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.07 Other | | 0.114 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 Neighbor list builds = 17 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062551 -16.661253 -16.661253 90.38457 -21.224528 17.49138 274.88686 -16.661253 0 1062600 -16.662215 -16.662215 7.6639338 9.7337019 8.0330646 5.225035 -16.662215 0 1062700 -16.662242 -16.662242 0.13077587 -1.1442551 0.21687969 1.319703 -16.662242 0 1062800 -16.662243 -16.662243 0.036182303 0.2187521 0.28027621 -0.3904814 -16.662243 0 1062900 -16.662243 -16.662243 0.0035466554 0.0074245257 0.012610299 -0.0093948587 -16.662243 0 1063000 -16.662243 -16.662243 -0.0020389009 -0.0091410141 0.002331464 0.00069284731 -16.662243 0 1063100 -16.662243 -16.662243 8.1200504e-06 -2.9066336e-06 1.8984214e-05 8.2825712e-06 -16.662243 0 1063200 -16.662243 -16.662243 4.6677366e-07 -3.020752e-06 -1.1097054e-06 5.5307784e-06 -16.662243 0 1063300 -16.662243 -16.662243 3.5822306e-08 1.2581908e-08 5.4252157e-08 4.0632854e-08 -16.662243 0 1063400 -16.662243 -16.662243 1.4295762e-09 -1.1842631e-08 4.9167611e-09 1.1214598e-08 -16.662243 0 1063459 -16.662243 -16.662243 -7.8220661e-10 -1.8846467e-09 6.7210152e-10 -1.1340746e-09 -16.662243 0 Loop time of 1.39468 on 1 procs for 908 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 = -16.6612528977 -16.6622429438 -16.6622429438 Force two-norm initial, final = 0.17269 1.64544e-12 Force max component initial, final = 0.162029 1.11151e-12 Final line search alpha, max atom move = 1 1.11151e-12 Iterations, force evaluations = 908 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1757 | 1.1757 | 1.1757 | 0.0 | 84.30 Neigh | 0.016053 | 0.016053 | 0.016053 | 0.0 | 1.15 Comm | 0.051616 | 0.051616 | 0.051616 | 0.0 | 3.70 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.02 Modify | 0.0009377 | 0.0009377 | 0.0009377 | 0.0 | 0.07 Other | | 0.1502 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 Neighbor list builds = 13 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 : 1063459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063459 -16.652805 -16.652805 83.399918 -20.613765 17.607465 253.20605 -16.652805 0 1063500 -16.653607 -16.653607 6.7145326 8.7411043 15.516012 -4.1135183 -16.653607 0 1063600 -16.653635 -16.653635 -0.5921154 -0.79623047 -0.84862533 -0.13149039 -16.653635 0 1063700 -16.653635 -16.653635 -0.02081707 -0.020626908 -0.026712086 -0.015112214 -16.653635 0 1063800 -16.653635 -16.653635 -0.0093860878 -0.014648773 -0.012682578 -0.0008269123 -16.653635 0 1063900 -16.653635 -16.653635 -0.00016364854 0.00077748206 0.00080687401 -0.0020753017 -16.653635 0 1064000 -16.653635 -16.653635 1.3408036e-06 3.1555844e-05 3.0126804e-05 -5.7660237e-05 -16.653635 0 1064100 -16.653635 -16.653635 3.1404079e-05 5.1143592e-05 5.2046395e-05 -8.9777498e-06 -16.653635 0 1064172 -16.653635 -16.653635 4.1974432e-09 9.6747649e-09 -3.5503538e-09 6.4679184e-09 -16.653635 0 Loop time of 1.06257 on 1 procs for 713 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 = -16.6528053506 -16.653635282 -16.653635282 Force two-norm initial, final = 0.158935 8.31682e-11 Force max component initial, final = 0.149318 1.96413e-11 Final line search alpha, max atom move = 0.5 9.82064e-12 Iterations, force evaluations = 713 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89485 | 0.89485 | 0.89485 | 0.0 | 84.22 Neigh | 0.014241 | 0.014241 | 0.014241 | 0.0 | 1.34 Comm | 0.039716 | 0.039716 | 0.039716 | 0.0 | 3.74 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.07 Other | | 0.1129 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064172 -16.645605 -16.645605 70.627434 -20.161401 13.961422 218.08228 -16.645605 0 1064200 -16.646192 -16.646192 12.162667 48.732147 3.7988544 -16.043001 -16.646192 0 1064300 -16.646228 -16.646228 -0.015327508 0.42094395 0.045186005 -0.51211247 -16.646228 0 1064400 -16.646229 -16.646229 -0.15652131 -0.17724918 0.006479535 -0.29879428 -16.646229 0 1064500 -16.646229 -16.646229 0.0051397523 -0.00098961862 0.00087729693 0.015531578 -16.646229 0 1064600 -16.646229 -16.646229 -0.00096215417 -0.0019367742 -0.0015480025 0.00059831419 -16.646229 0 1064700 -16.646229 -16.646229 -0.00057432376 -0.00085254598 -0.00073071138 -0.00013971393 -16.646229 0 1064736 -16.646229 -16.646229 0.00023628701 0.00038390055 0.00037344971 -4.8489243e-05 -16.646229 0 Loop time of 0.892055 on 1 procs for 564 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6456046399 -16.6462286582 -16.6462286582 Force two-norm initial, final = 0.136968 3.20543e-07 Force max component initial, final = 0.128661 2.26588e-07 Final line search alpha, max atom move = 1 2.26588e-07 Iterations, force evaluations = 564 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74154 | 0.74154 | 0.74154 | 0.0 | 83.13 Neigh | 0.019301 | 0.019301 | 0.019301 | 0.0 | 2.16 Comm | 0.033871 | 0.033871 | 0.033871 | 0.0 | 3.80 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.07 Other | | 0.09659 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62986 ave 62986 max 62986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62986 Ave neighs/atom = 542.983 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 : 1064736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064736 -16.639689 -16.639689 58.811578 -17.767067 11.577628 182.62417 -16.639689 0 1064800 -16.640117 -16.640117 -1.0694693 -10.62056 3.0913782 4.3207742 -16.640117 0 1064900 -16.640123 -16.640123 0.5461912 0.54983028 0.22645222 0.8622911 -16.640123 0 1065000 -16.640123 -16.640123 0.011529981 0.019541471 0.019608921 -0.0045604508 -16.640123 0 1065100 -16.640123 -16.640123 0.0043456124 0.0032142494 0.0044933767 0.005329211 -16.640123 0 1065200 -16.640123 -16.640123 8.6256094e-06 -3.5217603e-05 3.7167292e-05 2.3927139e-05 -16.640123 0 1065233 -16.640123 -16.640123 -6.9249791e-06 -2.6047108e-05 1.5582144e-05 -1.0309974e-05 -16.640123 0 Loop time of 0.789214 on 1 procs for 497 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6396885042 -16.6401232177 -16.6401232177 Force two-norm initial, final = 0.114566 1.9282e-08 Force max component initial, final = 0.107783 1.53784e-08 Final line search alpha, max atom move = 1 1.53784e-08 Iterations, force evaluations = 497 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65865 | 0.65865 | 0.65865 | 0.0 | 83.46 Neigh | 0.014371 | 0.014371 | 0.014371 | 0.0 | 1.82 Comm | 0.029707 | 0.029707 | 0.029707 | 0.0 | 3.76 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.07 Other | | 0.08585 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 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 : 1065233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065233 -16.635063 -16.635063 45.577307 -14.483226 8.6887283 142.52642 -16.635063 0 1065300 -16.635331 -16.635331 -0.6059513 -5.1360124 2.2109071 1.1072515 -16.635331 0 1065400 -16.635333 -16.635333 -0.072784825 0.063191218 -0.020681086 -0.26086461 -16.635333 0 1065500 -16.635333 -16.635333 -0.026751239 -0.036865084 -0.028978919 -0.014409712 -16.635333 0 1065600 -16.635333 -16.635333 0.0014063363 0.00014534617 0.0013321011 0.0027415615 -16.635333 0 1065622 -16.635333 -16.635333 -1.8383338e-05 -7.6504605e-06 -0.00010186943 5.4369874e-05 -16.635333 0 Loop time of 0.596153 on 1 procs for 389 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 = -16.6350628279 -16.6353329178 -16.6353329178 Force two-norm initial, final = 0.0894372 8.44826e-07 Force max component initial, final = 0.084145 1.51059e-07 Final line search alpha, max atom move = 0.5 7.55293e-08 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50136 | 0.50136 | 0.50136 | 0.0 | 84.10 Neigh | 0.0077798 | 0.0077798 | 0.0077798 | 0.0 | 1.31 Comm | 0.022251 | 0.022251 | 0.022251 | 0.0 | 3.73 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.06 Other | | 0.06427 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065622 -16.631703 -16.631703 32.49718 -11.917682 6.2319007 103.17732 -16.631703 0 1065700 -16.631846 -16.631846 -0.52774058 -1.243076 -0.36725941 0.027113664 -16.631846 0 1065800 -16.631847 -16.631847 -0.18171984 -0.3161759 -0.019135188 -0.20984843 -16.631847 0 1065900 -16.631847 -16.631847 -0.044663816 -0.08557486 0.009558576 -0.057975163 -16.631847 0 1066000 -16.631847 -16.631847 -0.015138736 -0.019198113 -0.011037365 -0.015180731 -16.631847 0 1066064 -16.631847 -16.631847 1.8458944e-05 0.00028295805 -0.00022034345 -7.2377667e-06 -16.631847 0 Loop time of 0.702865 on 1 procs for 442 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 = -16.6317034504 -16.6318472574 -16.6318472574 Force two-norm initial, final = 0.064818 2.48533e-07 Force max component initial, final = 0.0609299 1.67132e-07 Final line search alpha, max atom move = 1 1.67132e-07 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5946 | 0.5946 | 0.5946 | 0.0 | 84.60 Neigh | 0.0074878 | 0.0074878 | 0.0074878 | 0.0 | 1.07 Comm | 0.025527 | 0.025527 | 0.025527 | 0.0 | 3.63 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.06 Other | | 0.07471 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 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 : 1066064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066064 -16.629588 -16.629588 21.114849 -7.1184733 4.4439093 66.019111 -16.629588 0 1066100 -16.629644 -16.629644 -0.38656694 -1.1770075 -0.61209595 0.62940266 -16.629644 0 1066200 -16.629646 -16.629646 0.28314403 -0.054656516 0.52243784 0.38165078 -16.629646 0 1066300 -16.629646 -16.629646 0.37400436 0.67004823 0.11381489 0.33814996 -16.629646 0 1066400 -16.629646 -16.629646 0.10758731 0.19141708 0.15998278 -0.028637922 -16.629646 0 1066500 -16.629646 -16.629646 -0.0053901042 -0.0010861752 -0.0025378057 -0.012546332 -16.629646 0 1066600 -16.629646 -16.629646 -0.0040397296 -0.0027231287 -0.0036665325 -0.0057295276 -16.629646 0 1066605 -16.629646 -16.629646 0.0020738014 2.0172738e-05 0.00065584149 0.00554539 -16.629646 0 Loop time of 0.939189 on 1 procs for 541 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 = -16.629587885 -16.6296463524 -16.6296463524 Force two-norm initial, final = 0.0413831 4.43384e-06 Force max component initial, final = 0.038994 3.27537e-06 Final line search alpha, max atom move = 1 3.27537e-06 Iterations, force evaluations = 541 1081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78448 | 0.78448 | 0.78448 | 0.0 | 83.53 Neigh | 0.0068307 | 0.0068307 | 0.0068307 | 0.0 | 0.73 Comm | 0.030452 | 0.030452 | 0.030452 | 0.0 | 3.24 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.06 Other | | 0.1167 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 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 : 1066605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066605 -16.6287 -16.6287 9.1761313 -2.0152031 1.7400256 27.803571 -16.6287 0 1066700 -16.628711 -16.628711 0.17561154 0.14474198 0.21847194 0.16362071 -16.628711 0 1066800 -16.628711 -16.628711 0.0019419843 -0.0034693777 0.0086809835 0.00061434708 -16.628711 0 1066900 -16.628711 -16.628711 0.0017603597 0.0013179618 0.0057093767 -0.0017462593 -16.628711 0 1066905 -16.628711 -16.628711 -0.00013076541 4.8935448e-05 -0.00038304956 -5.8182122e-05 -16.628711 0 Loop time of 0.464441 on 1 procs for 300 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 = -16.628699913 -16.6287105548 -16.6287105548 Force two-norm initial, final = 0.0173818 7.44033e-07 Force max component initial, final = 0.0164242 2.26287e-07 Final line search alpha, max atom move = 1 2.26287e-07 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38789 | 0.38789 | 0.38789 | 0.0 | 83.52 Neigh | 0.0028801 | 0.0028801 | 0.0028801 | 0.0 | 0.62 Comm | 0.016718 | 0.016718 | 0.016718 | 0.0 | 3.60 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.07 Other | | 0.05658 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62898 ave 62898 max 62898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62898 Ave neighs/atom = 542.224 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 : 1066905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066905 -16.62903 -16.62903 -3.11381 0.70026667 -0.26305264 -9.7786441 -16.62903 0 1067000 -16.629032 -16.629032 0.0083177373 -0.028656097 0.046247579 0.0073617291 -16.629032 0 1067100 -16.629032 -16.629032 5.5791915e-05 2.6952096e-05 -1.9994616e-05 0.00016041827 -16.629032 0 1067200 -16.629032 -16.629032 5.8910343e-06 9.0468309e-06 -5.5960503e-07 9.1858769e-06 -16.629032 0 1067260 -16.629032 -16.629032 1.5583056e-10 -5.0500651e-09 5.547499e-09 -2.9942169e-11 -16.629032 0 Loop time of 0.565373 on 1 procs for 355 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 = -16.6290304768 -16.6290316879 -16.6290316879 Force two-norm initial, final = 0.00606445 1.16422e-10 Force max component initial, final = 0.00577678 2.78903e-11 Final line search alpha, max atom move = 0.5 1.39452e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48038 | 0.48038 | 0.48038 | 0.0 | 84.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021006 | 0.021006 | 0.021006 | 0.0 | 3.72 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.07 Other | | 0.0635 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 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 : 1067260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067260 -16.630586 -16.630586 -13.744002 5.8267324 -2.6980021 -44.360736 -16.630586 0 1067300 -16.630612 -16.630612 -0.98360196 1.2691968 -2.8675197 -1.3524831 -16.630612 0 1067400 -16.630614 -16.630614 -0.28550717 0.56442114 -0.23654769 -1.184395 -16.630614 0 1067500 -16.630614 -16.630614 -0.064014041 -0.007970598 0.043959727 -0.22803125 -16.630614 0 1067600 -16.630614 -16.630614 -0.047984586 -0.066604439 0.023880176 -0.1012295 -16.630614 0 1067700 -16.630614 -16.630614 -0.041888795 -0.050820186 -0.019236904 -0.055609297 -16.630614 0 1067800 -16.630614 -16.630614 0.0080441561 0.0029243043 0.017008363 0.0041998011 -16.630614 0 1067900 -16.630614 -16.630614 -0.00062379473 -0.0024455169 0.0002516507 0.00032248205 -16.630614 0 1068000 -16.630614 -16.630614 1.2398598e-05 1.2103905e-05 9.4609383e-06 1.5630951e-05 -16.630614 0 1068100 -16.630614 -16.630614 2.8642023e-07 2.3610005e-06 -2.1568421e-06 6.551023e-07 -16.630614 0 1068200 -16.630614 -16.630614 9.9402784e-09 6.9824532e-08 -6.0007195e-08 2.0003498e-08 -16.630614 0 1068257 -16.630614 -16.630614 3.6240527e-09 6.990964e-09 -6.1085076e-10 4.4920449e-09 -16.630614 0 Loop time of 1.49363 on 1 procs for 997 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 = -16.6305858292 -16.6306143082 -16.6306143082 Force two-norm initial, final = 0.0279057 4.94422e-12 Force max component initial, final = 0.0262058 4.12947e-12 Final line search alpha, max atom move = 1 4.12947e-12 Iterations, force evaluations = 997 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2661 | 1.2661 | 1.2661 | 0.0 | 84.77 Neigh | 0.0072267 | 0.0072267 | 0.0072267 | 0.0 | 0.48 Comm | 0.056236 | 0.056236 | 0.056236 | 0.0 | 3.77 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.02 Modify | 0.00095248 | 0.00095248 | 0.00095248 | 0.0 | 0.06 Other | | 0.1628 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068257 -16.633371 -16.633371 -25.007098 8.9861393 -4.8019869 -79.205445 -16.633371 0 1068300 -16.633457 -16.633457 2.7930845 5.2364311 4.2173422 -1.0745199 -16.633457 0 1068400 -16.633463 -16.633463 0.8720414 1.3963212 1.9455379 -0.72573495 -16.633463 0 1068500 -16.633463 -16.633463 0.21195911 -0.13526646 0.26348209 0.5076617 -16.633463 0 1068600 -16.633463 -16.633463 0.16334473 0.30522056 0.21993664 -0.035123024 -16.633463 0 1068700 -16.633463 -16.633463 -0.011841545 -0.010497583 -0.01096273 -0.014064321 -16.633463 0 1068759 -16.633463 -16.633463 -0.0013911888 0.0033939769 -0.0001054014 -0.0074621419 -16.633463 0 Loop time of 0.779405 on 1 procs for 502 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6333709835 -16.6334630743 -16.6334630743 Force two-norm initial, final = 0.0497139 4.89561e-06 Force max component initial, final = 0.046786 4.40784e-06 Final line search alpha, max atom move = 1 4.40784e-06 Iterations, force evaluations = 502 1003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65171 | 0.65171 | 0.65171 | 0.0 | 83.62 Neigh | 0.012872 | 0.012872 | 0.012872 | 0.0 | 1.65 Comm | 0.029686 | 0.029686 | 0.029686 | 0.0 | 3.81 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.06 Other | | 0.08452 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068759 -16.637409 -16.637409 -35.804973 11.911469 -6.6067054 -112.71968 -16.637409 0 1068800 -16.637589 -16.637589 -3.6029828 -9.4985968 -2.5083905 1.1980388 -16.637589 0 1068900 -16.6376 -16.6376 0.42733269 -0.89099824 -0.44805722 2.6210535 -16.6376 0 1069000 -16.6376 -16.6376 0.081710126 0.095688519 0.022904571 0.12653729 -16.6376 0 1069100 -16.6376 -16.6376 0.051785661 0.14667024 0.044008016 -0.035321277 -16.6376 0 1069200 -16.6376 -16.6376 -0.0038627649 -0.01202031 -0.0059978538 0.0064298692 -16.6376 0 1069300 -16.6376 -16.6376 0.0005623235 0.00017001328 -0.00077857692 0.0022955341 -16.6376 0 1069400 -16.6376 -16.6376 0.00041334982 0.00072218152 0.00046381129 5.4056639e-05 -16.6376 0 1069473 -16.6376 -16.6376 -2.1105745e-06 -1.7194912e-06 -1.9220233e-06 -2.6902089e-06 -16.6376 0 Loop time of 1.09512 on 1 procs for 714 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 = -16.6374094482 -16.6375998661 -16.6375998661 Force two-norm initial, final = 0.0707075 1.43783e-08 Force max component initial, final = 0.0665722 3.53302e-09 Final line search alpha, max atom move = 0.5 1.76651e-09 Iterations, force evaluations = 714 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92019 | 0.92019 | 0.92019 | 0.0 | 84.03 Neigh | 0.013519 | 0.013519 | 0.013519 | 0.0 | 1.23 Comm | 0.041358 | 0.041358 | 0.041358 | 0.0 | 3.78 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.07 Other | | 0.1191 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 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 : 1069473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069473 -16.64273 -16.64273 -47.468631 13.336011 -9.7867555 -145.95515 -16.64273 0 1069500 -16.643027 -16.643027 -21.209781 -8.406514 -39.453546 -15.769283 -16.643027 0 1069600 -16.643052 -16.643052 -0.55898551 0.56803802 -2.8055785 0.56058396 -16.643052 0 1069700 -16.643053 -16.643053 -0.65533226 -0.49286739 -1.3332247 -0.13990469 -16.643053 0 1069800 -16.643054 -16.643054 0.28059606 1.0007639 -0.0030433508 -0.1559324 -16.643054 0 1069900 -16.643054 -16.643054 6.4032771e-05 -0.00046607836 -0.0015178202 0.0021759968 -16.643054 0 1070000 -16.643054 -16.643054 3.0951015e-07 8.4541408e-05 1.663256e-05 -0.00010024544 -16.643054 0 1070076 -16.643054 -16.643054 1.0138079e-06 2.0233914e-06 9.0521259e-07 1.1281982e-07 -16.643054 0 Loop time of 0.907964 on 1 procs for 603 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 = -16.6427303301 -16.6430536544 -16.6430536544 Force two-norm initial, final = 0.0914616 1.45256e-09 Force max component initial, final = 0.0861816 1.19435e-09 Final line search alpha, max atom move = 1 1.19435e-09 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76421 | 0.76421 | 0.76421 | 0.0 | 84.17 Neigh | 0.011372 | 0.011372 | 0.011372 | 0.0 | 1.25 Comm | 0.034113 | 0.034113 | 0.034113 | 0.0 | 3.76 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.07 Other | | 0.09753 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070076 -16.649339 -16.649339 -57.503605 15.331067 -11.339129 -176.50275 -16.649339 0 1070100 -16.649771 -16.649771 1.2660064 -8.6307036 3.9534829 8.4752398 -16.649771 0 1070200 -16.649822 -16.649822 -0.0028348192 -0.11656666 0.090820638 0.017241562 -16.649822 0 1070300 -16.649822 -16.649822 -0.014311127 -0.012334689 -0.014563787 -0.016034904 -16.649822 0 1070400 -16.649822 -16.649822 -0.00019948251 -0.00031446939 -0.00019520309 -8.8775037e-05 -16.649822 0 1070431 -16.649822 -16.649822 -9.8106495e-07 1.523328e-05 -9.7025656e-06 -8.4739093e-06 -16.649822 0 Loop time of 0.562917 on 1 procs for 355 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 = -16.6493389705 -16.6498224123 -16.6498224123 Force two-norm initial, final = 0.110588 9.43942e-08 Force max component initial, final = 0.104188 2.41689e-08 Final line search alpha, max atom move = 0.5 1.20844e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46074 | 0.46074 | 0.46074 | 0.0 | 81.85 Neigh | 0.020145 | 0.020145 | 0.020145 | 0.0 | 3.58 Comm | 0.021547 | 0.021547 | 0.021547 | 0.0 | 3.83 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.07 Other | | 0.06 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62867 ave 62867 max 62867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62867 Ave neighs/atom = 541.957 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 : 1070431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070431 -16.6572 -16.6572 -65.761835 17.174191 -12.591614 -201.86808 -16.6572 0 1070500 -16.657842 -16.657842 -2.319107 -0.74490243 -5.6724023 -0.54001626 -16.657842 0 1070600 -16.657852 -16.657852 -0.37377652 -0.3962667 -0.69672147 -0.028341377 -16.657852 0 1070700 -16.657852 -16.657852 -0.03295955 -0.061439347 -0.05056747 0.013128167 -16.657852 0 1070800 -16.657852 -16.657852 0.0032740369 -0.0018580021 0.011946401 -0.0002662881 -16.657852 0 1070900 -16.657852 -16.657852 2.599636e-05 3.6124562e-05 3.9914757e-05 1.9497625e-06 -16.657852 0 1070998 -16.657852 -16.657852 4.0681391e-06 6.7573203e-06 -1.1936158e-06 6.6407128e-06 -16.657852 0 Loop time of 0.87781 on 1 procs for 567 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 = -16.6571998727 -16.6578515681 -16.6578515681 Force two-norm initial, final = 0.126616 5.84606e-09 Force max component initial, final = 0.119118 3.98546e-09 Final line search alpha, max atom move = 1 3.98546e-09 Iterations, force evaluations = 567 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73523 | 0.73523 | 0.73523 | 0.0 | 83.76 Neigh | 0.014423 | 0.014423 | 0.014423 | 0.0 | 1.64 Comm | 0.032982 | 0.032982 | 0.032982 | 0.0 | 3.76 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.07 Other | | 0.09446 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62915 ave 62915 max 62915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62915 Ave neighs/atom = 542.371 Neighbor list builds = 13 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070998 -16.666157 -16.666157 -74.608517 16.313674 -14.687946 -225.45128 -16.666157 0 1071000 -16.666211 -16.666211 -46.972002 -77.582439 -68.954202 5.6206341 -16.666211 0 1071100 -16.666973 -16.666973 -0.39706121 -1.0887081 1.0827352 -1.1852107 -16.666973 0 1071200 -16.666975 -16.666975 0.082538068 0.11097357 -0.40058953 0.53723017 -16.666975 0 1071300 -16.666975 -16.666975 -0.0029973126 0.0013104285 0.00082701531 -0.011129381 -16.666975 0 1071400 -16.666975 -16.666975 -0.00022175594 -0.0010731193 0.00085889183 -0.00045104033 -16.666975 0 1071500 -16.666975 -16.666975 0.00015461967 0.00030688483 1.7058959e-05 0.00013991523 -16.666975 0 1071600 -16.666975 -16.666975 5.4313015e-07 7.3498156e-07 1.9441246e-07 6.9999644e-07 -16.666975 0 1071663 -16.666975 -16.666975 3.4047723e-08 1.3220105e-07 -9.6762398e-08 6.6704517e-08 -16.666975 0 Loop time of 1.03599 on 1 procs for 665 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6661569029 -16.6669745738 -16.6669745738 Force two-norm initial, final = 0.141251 1.06137e-10 Force max component initial, final = 0.13298 7.79353e-11 Final line search alpha, max atom move = 1 7.79353e-11 Iterations, force evaluations = 665 1329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86934 | 0.86934 | 0.86934 | 0.0 | 83.91 Neigh | 0.014773 | 0.014773 | 0.014773 | 0.0 | 1.43 Comm | 0.038687 | 0.038687 | 0.038687 | 0.0 | 3.73 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.07 Other | | 0.1123 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62939 ave 62939 max 62939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62939 Ave neighs/atom = 542.578 Neighbor list builds = 13 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071663 -16.675907 -16.675907 -76.878634 16.130675 -13.645579 -233.121 -16.675907 0 1071700 -16.676776 -16.676776 -7.914721 -3.7469632 -31.496193 11.498994 -16.676776 0 1071800 -16.676821 -16.676821 0.4611564 0.42519745 -0.42692174 1.3851935 -16.676821 0 1071900 -16.676821 -16.676821 -0.1821675 0.40336927 -0.57215594 -0.37771581 -16.676821 0 1072000 -16.676821 -16.676821 0.0024779873 0.18048198 -0.23667503 0.063627018 -16.676821 0 1072100 -16.676821 -16.676821 -0.0018831157 -0.00067295966 -0.0027781536 -0.0021982338 -16.676821 0 1072150 -16.676821 -16.676821 -0.00013152305 -0.00022429219 0.00016652665 -0.00033680361 -16.676821 0 Loop time of 0.752277 on 1 procs for 487 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 = -16.6759065401 -16.6768213149 -16.6768213149 Force two-norm initial, final = 0.146344 3.18014e-07 Force max component initial, final = 0.137442 1.98581e-07 Final line search alpha, max atom move = 1 1.98581e-07 Iterations, force evaluations = 487 973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62364 | 0.62364 | 0.62364 | 0.0 | 82.90 Neigh | 0.017861 | 0.017861 | 0.017861 | 0.0 | 2.37 Comm | 0.028838 | 0.028838 | 0.028838 | 0.0 | 3.83 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.08 Other | | 0.0812 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 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 : 1072150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072150 -16.685807 -16.685807 -76.14798 13.144381 -12.43272 -229.1556 -16.685807 0 1072200 -16.686674 -16.686674 -6.7245818 -8.6441441 -27.970876 16.441275 -16.686674 0 1072300 -16.686702 -16.686702 0.2638399 -0.47551993 0.48814365 0.77889598 -16.686702 0 1072400 -16.686702 -16.686702 0.25294661 -0.13417916 0.043146956 0.84987203 -16.686702 0 1072500 -16.686702 -16.686702 0.15239114 0.16913813 -0.063770077 0.35180538 -16.686702 0 1072600 -16.686702 -16.686702 0.044463412 0.086934413 -0.0011753051 0.047631127 -16.686702 0 1072700 -16.686702 -16.686702 -0.025792112 -0.030542828 -0.014027464 -0.032806043 -16.686702 0 1072800 -16.686702 -16.686702 0.005828002 0.0057510658 -0.0013200301 0.01305297 -16.686702 0 1072900 -16.686702 -16.686702 0.00070322352 0.00048650151 0.003431934 -0.001808765 -16.686702 0 1073000 -16.686702 -16.686702 4.8903407e-05 6.8644724e-05 2.8866154e-05 4.9199344e-05 -16.686702 0 1073100 -16.686702 -16.686702 1.93664e-07 -8.344665e-07 5.3614462e-07 8.7931389e-07 -16.686702 0 1073200 -16.686702 -16.686702 -3.6484407e-09 -3.3728109e-09 -1.320337e-08 5.6308586e-09 -16.686702 0 1073248 -16.686702 -16.686702 3.9593265e-10 7.5390459e-10 8.7383599e-11 3.4650977e-10 -16.686702 0 Loop time of 1.66055 on 1 procs for 1098 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 = -16.6858073618 -16.6867024227 -16.6867024227 Force two-norm initial, final = 0.143863 6.25976e-13 Force max component initial, final = 0.135042 4.44025e-13 Final line search alpha, max atom move = 1 4.44025e-13 Iterations, force evaluations = 1098 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3863 | 1.3863 | 1.3863 | 0.0 | 83.48 Neigh | 0.030507 | 0.030507 | 0.030507 | 0.0 | 1.84 Comm | 0.062869 | 0.062869 | 0.062869 | 0.0 | 3.79 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.02 Modify | 0.0011475 | 0.0011475 | 0.0011475 | 0.0 | 0.07 Other | | 0.1795 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63090 ave 63090 max 63090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63090 Ave neighs/atom = 543.879 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 : 1073248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073248 -16.6948 -16.6948 -69.135518 6.69457 -10.915975 -203.18515 -16.6948 0 1073300 -16.695487 -16.695487 8.6578183 -2.5795313 -1.6312706 30.184257 -16.695487 0 1073400 -16.695501 -16.695501 1.3290932 0.98405918 2.7113979 0.29182254 -16.695501 0 1073500 -16.695504 -16.695504 0.65508352 -0.35327368 0.68997488 1.6285493 -16.695504 0 1073600 -16.695506 -16.695506 -0.74381173 1.5263851 -5.3757476 1.6179273 -16.695506 0 1073700 -16.695506 -16.695506 0.21693956 0.10742678 0.22960109 0.3137908 -16.695506 0 1073800 -16.695506 -16.695506 0.00059841739 0.0004457087 0.0009311054 0.00041843806 -16.695506 0 1073900 -16.695506 -16.695506 5.6808723e-06 6.2749485e-06 1.4312792e-05 -3.5451234e-06 -16.695506 0 1073947 -16.695506 -16.695506 1.7810624e-07 1.0833077e-07 -1.6665888e-06 2.0925768e-06 -16.695506 0 Loop time of 1.0617 on 1 procs for 699 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 = -16.6947998882 -16.6955063285 -16.6955063285 Force two-norm initial, final = 0.127498 2.26441e-09 Force max component initial, final = 0.119685 1.23272e-09 Final line search alpha, max atom move = 1 1.23272e-09 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88473 | 0.88473 | 0.88473 | 0.0 | 83.33 Neigh | 0.019603 | 0.019603 | 0.019603 | 0.0 | 1.85 Comm | 0.04046 | 0.04046 | 0.04046 | 0.0 | 3.81 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.07 Other | | 0.116 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 Neighbor list builds = 17 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 : 1073947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073947 -16.701432 -16.701432 -50.03451 0.55688508 -4.8732352 -145.78718 -16.701432 0 1074000 -16.70178 -16.70178 -1.3885243 -1.2071683 6.5206825 -9.4790872 -16.70178 0 1074100 -16.70179 -16.70179 0.43733262 -0.63682467 0.57427835 1.3745442 -16.70179 0 1074200 -16.70179 -16.70179 -0.12407061 -0.08465272 -0.60590387 0.31834477 -16.70179 0 1074300 -16.70179 -16.70179 -0.0089231601 -0.18490749 0.18329717 -0.025159169 -16.70179 0 1074400 -16.70179 -16.70179 0.0066646873 -0.0015630808 0.031347034 -0.0097898913 -16.70179 0 1074500 -16.70179 -16.70179 0.012637788 0.0060951191 0.019995238 0.011823005 -16.70179 0 1074600 -16.70179 -16.70179 0.0024084193 -0.0031716148 0.0044536065 0.005943266 -16.70179 0 1074603 -16.70179 -16.70179 -0.0019050173 -0.0028796331 -0.0091949807 0.0063595619 -16.70179 0 Loop time of 0.983699 on 1 procs for 656 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7014322161 -16.7017901108 -16.7017901108 Force two-norm initial, final = 0.0914552 6.97713e-06 Force max component initial, final = 0.0858426 5.41295e-06 Final line search alpha, max atom move = 1 5.41295e-06 Iterations, force evaluations = 656 1311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82199 | 0.82199 | 0.82199 | 0.0 | 83.56 Neigh | 0.01703 | 0.01703 | 0.01703 | 0.0 | 1.73 Comm | 0.037429 | 0.037429 | 0.037429 | 0.0 | 3.80 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.09 Other | | 0.1062 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 1074603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074603 -16.704174 -16.704174 -19.76596 -6.1567615 4.2379545 -57.379073 -16.704174 0 1074700 -16.704228 -16.704228 -1.449058 -5.1275244 1.6834628 -0.90311241 -16.704228 0 1074800 -16.704228 -16.704228 -0.024735226 -0.23393206 0.0032532342 0.15647315 -16.704228 0 1074900 -16.704228 -16.704228 0.0010584118 0.0020432329 -0.0021098683 0.0032418709 -16.704228 0 1075000 -16.704228 -16.704228 0.00068664943 0.00070470135 0.00067651329 0.00067873363 -16.704228 0 1075100 -16.704228 -16.704228 2.1670206e-05 1.3245572e-05 5.3395163e-05 -1.6301171e-06 -16.704228 0 1075200 -16.704228 -16.704228 3.1349864e-07 4.4195652e-07 3.0182308e-07 1.9671632e-07 -16.704228 0 1075214 -16.704228 -16.704228 1.113188e-06 -5.6161334e-06 -1.2493044e-06 1.0205002e-05 -16.704228 0 Loop time of 0.925977 on 1 procs for 611 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7041743179 -16.7042283615 -16.7042283615 Force two-norm initial, final = 0.0362931 6.99177e-09 Force max component initial, final = 0.0337772 6.00751e-09 Final line search alpha, max atom move = 1 6.00751e-09 Iterations, force evaluations = 611 1221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77856 | 0.77856 | 0.77856 | 0.0 | 84.08 Neigh | 0.008523 | 0.008523 | 0.008523 | 0.0 | 0.92 Comm | 0.036081 | 0.036081 | 0.036081 | 0.0 | 3.90 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.07 Other | | 0.102 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63202 ave 63202 max 63202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63202 Ave neighs/atom = 544.845 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 : 1075214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075214 -16.702289 -16.702289 15.737641 -14.228287 14.071448 47.369763 -16.702289 0 1075300 -16.702325 -16.702325 -0.45910872 -1.0430954 0.18263347 -0.51686425 -16.702325 0 1075400 -16.702325 -16.702325 -0.089298234 -0.0045555454 -0.21736564 -0.045973517 -16.702325 0 1075500 -16.702325 -16.702325 -0.028681211 -0.066008767 -0.01828336 -0.0017515075 -16.702325 0 1075600 -16.702325 -16.702325 -1.8320395e-05 0.00016093342 0.00018508863 -0.00040098324 -16.702325 0 1075622 -16.702325 -16.702325 -5.6900059e-07 3.2388651e-07 -4.8480477e-07 -1.5460835e-06 -16.702325 0 Loop time of 0.604785 on 1 procs for 408 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 = -16.7022891597 -16.7023245634 -16.7023245634 Force two-norm initial, final = 0.0319672 5.27209e-08 Force max component initial, final = 0.0278823 1.14801e-08 Final line search alpha, max atom move = 0.5 5.74004e-09 Iterations, force evaluations = 408 815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51101 | 0.51101 | 0.51101 | 0.0 | 84.49 Neigh | 0.003906 | 0.003906 | 0.003906 | 0.0 | 0.65 Comm | 0.022926 | 0.022926 | 0.022926 | 0.0 | 3.79 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.07 Other | | 0.06646 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 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 : 1075622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075622 -16.696434 -16.696434 47.366448 -22.987562 22.636421 142.45049 -16.696434 0 1075700 -16.696736 -16.696736 -0.27962488 -1.0108632 -0.40799639 0.57998493 -16.696736 0 1075800 -16.696738 -16.696738 0.40937587 0.35823101 0.22749079 0.64240581 -16.696738 0 1075900 -16.696738 -16.696738 -0.042155579 0.047406823 0.01049994 -0.1843735 -16.696738 0 1076000 -16.696738 -16.696738 -0.019753129 -0.048160271 -0.035758671 0.024659555 -16.696738 0 1076100 -16.696738 -16.696738 0.0001320458 0.00017288332 -0.00034200022 0.00056525431 -16.696738 0 1076165 -16.696738 -16.696738 0.00014134431 0.0001255213 0.00012150434 0.00017700728 -16.696738 0 Loop time of 0.819661 on 1 procs for 543 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 = -16.6964335262 -16.6967383796 -16.6967383796 Force two-norm initial, final = 0.0914605 1.54255e-07 Force max component initial, final = 0.0838541 1.0419e-07 Final line search alpha, max atom move = 1 1.0419e-07 Iterations, force evaluations = 543 1085 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68555 | 0.68555 | 0.68555 | 0.0 | 83.64 Neigh | 0.013567 | 0.013567 | 0.013567 | 0.0 | 1.66 Comm | 0.031092 | 0.031092 | 0.031092 | 0.0 | 3.79 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.07 Other | | 0.08879 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63114 ave 63114 max 63114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63114 Ave neighs/atom = 544.086 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076165 -16.688209 -16.688209 72.389408 -24.401857 28.554869 213.01521 -16.688209 0 1076200 -16.688811 -16.688811 -5.3829624 -7.5380495 -3.1738257 -5.4370119 -16.688811 0 1076300 -16.688841 -16.688841 0.7114306 0.96768139 0.10369948 1.0629109 -16.688841 0 1076400 -16.688841 -16.688841 0.0040796386 -0.0018470031 0.010964505 0.003121414 -16.688841 0 1076500 -16.688841 -16.688841 0.0039780957 0.0048593378 -0.010635408 0.017710358 -16.688841 0 1076600 -16.688841 -16.688841 -0.0026347364 -0.0028420577 -0.0050864127 2.4261198e-05 -16.688841 0 1076644 -16.688841 -16.688841 0.00081491351 -0.00010847602 0.00043562658 0.00211759 -16.688841 0 Loop time of 0.744627 on 1 procs for 479 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 = -16.688208869 -16.6888408474 -16.6888408474 Force two-norm initial, final = 0.13523 1.42714e-06 Force max component initial, final = 0.12542 1.24672e-06 Final line search alpha, max atom move = 1 1.24672e-06 Iterations, force evaluations = 479 957 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61077 | 0.61077 | 0.61077 | 0.0 | 82.02 Neigh | 0.025126 | 0.025126 | 0.025126 | 0.0 | 3.37 Comm | 0.028675 | 0.028675 | 0.028675 | 0.0 | 3.85 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.06 Other | | 0.07945 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63098 ave 63098 max 63098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63098 Ave neighs/atom = 543.948 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076644 -16.679219 -16.679219 81.438973 -27.192704 29.210629 242.29899 -16.679219 0 1076700 -16.68001 -16.68001 0.28190465 1.2337813 2.0095557 -2.397623 -16.68001 0 1076800 -16.680019 -16.680019 1.1369615 1.2448608 0.24785552 1.9181683 -16.680019 0 1076900 -16.68002 -16.68002 -0.13402903 -0.4378896 0.43488231 -0.39907978 -16.68002 0 1077000 -16.68002 -16.68002 0.0027974939 -0.1676427 0.10243746 0.073597729 -16.68002 0 1077100 -16.68002 -16.68002 -0.002758273 -0.0021741791 -0.0049625465 -0.0011380935 -16.68002 0 1077200 -16.68002 -16.68002 -1.3368128e-06 -5.1804236e-05 -5.0960965e-06 5.2889894e-05 -16.68002 0 1077300 -16.68002 -16.68002 1.7369746e-06 1.7128392e-06 2.5577609e-07 3.2423085e-06 -16.68002 0 1077400 -16.68002 -16.68002 -2.4959255e-09 -4.9077254e-09 -2.5060111e-09 -7.404012e-11 -16.68002 0 1077495 -16.68002 -16.68002 -1.2195166e-09 -1.0421005e-09 -5.3246753e-10 -2.0839818e-09 -16.68002 0 Loop time of 1.26965 on 1 procs for 851 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.679218875 -16.6800199969 -16.6800199969 Force two-norm initial, final = 0.153562 1.67516e-12 Force max component initial, final = 0.142711 1.22736e-12 Final line search alpha, max atom move = 1 1.22736e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0671 | 1.0671 | 1.0671 | 0.0 | 84.04 Neigh | 0.019141 | 0.019141 | 0.019141 | 0.0 | 1.51 Comm | 0.047323 | 0.047323 | 0.047323 | 0.0 | 3.73 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.07 Other | | 0.1351 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63098 ave 63098 max 63098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63098 Ave neighs/atom = 543.948 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 : 1077495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077495 -16.685523 -16.685523 -47.754434 -9.7424877 5.9148154 -139.43563 -16.685523 0 1077500 -16.685728 -16.685728 -44.035861 -24.167712 -17.011082 -90.928789 -16.685728 0 1077600 -16.685837 -16.685837 0.4461172 0.35555602 0.25860398 0.7241916 -16.685837 0 1077700 -16.685837 -16.685837 0.17275196 0.020383874 0.19020599 0.30766603 -16.685837 0 1077800 -16.685837 -16.685837 0.003498627 0.0095291056 0.005737683 -0.0047709075 -16.685837 0 1077900 -16.685837 -16.685837 -0.00059436871 -0.00097144199 -0.00021802553 -0.00059363862 -16.685837 0 1078000 -16.685837 -16.685837 -9.8748839e-08 -2.4505043e-07 7.0433024e-08 -1.2162911e-07 -16.685837 0 1078050 -16.685837 -16.685837 3.2810659e-10 3.0693891e-09 -5.4058403e-10 -1.5444853e-09 -16.685837 0 Loop time of 0.869251 on 1 procs for 555 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 = -16.6855232029 -16.6858372906 -16.6858372906 Force two-norm initial, final = 0.0875421 3.63466e-12 Force max component initial, final = 0.0821577 1.80806e-12 Final line search alpha, max atom move = 1 1.80806e-12 Iterations, force evaluations = 555 1109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72931 | 0.72931 | 0.72931 | 0.0 | 83.90 Neigh | 0.011955 | 0.011955 | 0.011955 | 0.0 | 1.38 Comm | 0.032731 | 0.032731 | 0.032731 | 0.0 | 3.77 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.07 Other | | 0.09447 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078050 -16.676677 -16.676677 77.545344 -31.169008 32.786504 231.01854 -16.676677 0 1078100 -16.677389 -16.677389 -2.3355356 3.368 -7.3120361 -3.0625707 -16.677389 0 1078200 -16.677407 -16.677407 -0.61106222 -0.082489854 -0.71504369 -1.0356531 -16.677407 0 1078300 -16.677407 -16.677407 -0.066493018 -0.3954829 -0.12048251 0.31648635 -16.677407 0 1078400 -16.677407 -16.677407 -0.03090902 -0.0023736626 -0.049944796 -0.0404086 -16.677407 0 1078500 -16.677407 -16.677407 -0.00025709441 -7.9673698e-05 -0.00012106688 -0.00057054266 -16.677407 0 1078600 -16.677407 -16.677407 -3.0077355e-07 -9.9097831e-07 -1.9172752e-06 2.0059329e-06 -16.677407 0 1078700 -16.677407 -16.677407 -4.3501494e-07 -8.4924348e-07 -3.5209645e-07 -1.0370491e-07 -16.677407 0 1078717 -16.677407 -16.677407 5.6771171e-07 5.9801499e-07 3.6299018e-07 7.4212997e-07 -16.677407 0 Loop time of 1.02117 on 1 procs for 667 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 = -16.6766769557 -16.6774073968 -16.6774073968 Force two-norm initial, final = 0.147143 6.06788e-10 Force max component initial, final = 0.136084 4.37135e-10 Final line search alpha, max atom move = 1 4.37135e-10 Iterations, force evaluations = 667 1333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85548 | 0.85548 | 0.85548 | 0.0 | 83.77 Neigh | 0.016537 | 0.016537 | 0.016537 | 0.0 | 1.62 Comm | 0.038162 | 0.038162 | 0.038162 | 0.0 | 3.74 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.07 Other | | 0.1101 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63114 ave 63114 max 63114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63114 Ave neighs/atom = 544.086 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 : 1078717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078717 -16.668893 -16.668893 74.769579 -27.005743 29.177524 222.13696 -16.668893 0 1078800 -16.669542 -16.669542 4.58746 3.3371821 -0.17352887 10.598727 -16.669542 0 1078900 -16.669546 -16.669546 0.25028931 0.1988172 0.17988283 0.37216791 -16.669546 0 1079000 -16.669546 -16.669546 -0.0082697797 -0.022702517 0.0066178282 -0.00872465 -16.669546 0 1079090 -16.669546 -16.669546 -4.7414678e-05 0.00018487084 -0.0002623768 -6.4738072e-05 -16.669546 0 Loop time of 0.594426 on 1 procs for 373 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 = -16.6688928271 -16.6695464814 -16.6695464814 Force two-norm initial, final = 0.140761 6.38505e-07 Force max component initial, final = 0.130901 1.86515e-07 Final line search alpha, max atom move = 0.5 9.32573e-08 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48072 | 0.48072 | 0.48072 | 0.0 | 80.87 Neigh | 0.028033 | 0.028033 | 0.028033 | 0.0 | 4.72 Comm | 0.022947 | 0.022947 | 0.022947 | 0.0 | 3.86 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.06 Other | | 0.06229 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 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 : 1079090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079090 -16.662175 -16.662175 63.821479 -25.443198 24.241137 192.6665 -16.662175 0 1079100 -16.662578 -16.662578 23.496208 55.814159 1.7159812 12.958482 -16.662578 0 1079200 -16.662675 -16.662675 -0.64908984 -2.4674289 0.10549704 0.41466235 -16.662675 0 1079300 -16.662676 -16.662676 -0.791211 -0.75630996 -1.4645191 -0.15280393 -16.662676 0 1079400 -16.662677 -16.662677 0.19081101 0.68273951 -0.22156905 0.11126256 -16.662677 0 1079500 -16.662677 -16.662677 0.00092060254 0.0016362823 -0.00072297357 0.0018484989 -16.662677 0 1079548 -16.662677 -16.662677 0.00027469013 -0.00014630776 0.0016439759 -0.00067359778 -16.662677 0 Loop time of 0.719192 on 1 procs for 458 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6621754403 -16.6626768226 -16.6626768226 Force two-norm initial, final = 0.122241 1.06049e-06 Force max component initial, final = 0.113577 9.69404e-07 Final line search alpha, max atom move = 1 9.69404e-07 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59583 | 0.59583 | 0.59583 | 0.0 | 82.85 Neigh | 0.017905 | 0.017905 | 0.017905 | 0.0 | 2.49 Comm | 0.027487 | 0.027487 | 0.027487 | 0.0 | 3.82 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.07 Other | | 0.07737 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 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 : 1079548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079548 -16.656678 -16.656678 53.377931 -19.331111 19.787106 159.6778 -16.656678 0 1079600 -16.657007 -16.657007 2.9073355 11.818609 -3.6894837 0.5928812 -16.657007 0 1079700 -16.657022 -16.657022 0.2051898 -0.95930464 1.4390684 0.13580568 -16.657022 0 1079800 -16.657023 -16.657023 0.17785089 0.016072802 -0.15604442 0.67352429 -16.657023 0 1079900 -16.657023 -16.657023 0.027862042 0.063594396 0.031959812 -0.011968081 -16.657023 0 1080000 -16.657023 -16.657023 8.3293512e-05 -0.00043326401 -2.315617e-05 0.00070630072 -16.657023 0 1080040 -16.657023 -16.657023 -5.164909e-05 -0.00011864991 -5.6448041e-05 2.0150678e-05 -16.657023 0 Loop time of 0.746029 on 1 procs for 492 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 = -16.6566777091 -16.6570230429 -16.6570230429 Force two-norm initial, final = 0.101089 2.64048e-07 Force max component initial, final = 0.0941612 6.99901e-08 Final line search alpha, max atom move = 0.5 3.4995e-08 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62102 | 0.62102 | 0.62102 | 0.0 | 83.24 Neigh | 0.017338 | 0.017338 | 0.017338 | 0.0 | 2.32 Comm | 0.028189 | 0.028189 | 0.028189 | 0.0 | 3.78 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.07 Other | | 0.07887 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63018 ave 63018 max 63018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63018 Ave neighs/atom = 543.259 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080040 -16.652466 -16.652466 40.368424 -16.080461 14.656479 122.52926 -16.652466 0 1080100 -16.652667 -16.652667 1.4309245 1.0986855 2.6297793 0.56430863 -16.652667 0 1080200 -16.652671 -16.652671 0.23481682 0.14625316 0.11010623 0.44809106 -16.652671 0 1080300 -16.652671 -16.652671 -0.0037875199 -0.030262376 -0.0054570309 0.024356848 -16.652671 0 1080400 -16.652671 -16.652671 0.036526342 0.033749228 0.040857757 0.034972042 -16.652671 0 1080500 -16.652671 -16.652671 -2.3912165e-05 -0.0001777234 -0.00037624823 0.00048223514 -16.652671 0 1080537 -16.652671 -16.652671 0.00016271929 0.00015004086 0.00010700941 0.0002311076 -16.652671 0 Loop time of 0.748834 on 1 procs for 497 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6524655479 -16.652671116 -16.652671116 Force two-norm initial, final = 0.0775937 1.99341e-07 Force max component initial, final = 0.0722753 1.3632e-07 Final line search alpha, max atom move = 1 1.3632e-07 Iterations, force evaluations = 497 993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62961 | 0.62961 | 0.62961 | 0.0 | 84.08 Neigh | 0.0097115 | 0.0097115 | 0.0097115 | 0.0 | 1.30 Comm | 0.028153 | 0.028153 | 0.028153 | 0.0 | 3.76 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.07 Other | | 0.08069 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63018 ave 63018 max 63018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63018 Ave neighs/atom = 543.259 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080537 -16.64956 -16.64956 27.764848 -12.096263 10.242477 85.148329 -16.64956 0 1080600 -16.649659 -16.649659 0.82613217 0.28043802 0.99269817 1.2052603 -16.649659 0 1080700 -16.649659 -16.649659 0.099938212 -0.094365089 0.25410944 0.14007029 -16.649659 0 1080800 -16.649659 -16.649659 0.0003421089 -0.00061011931 0.00027555035 0.0013608957 -16.649659 0 1080900 -16.649659 -16.649659 4.5227976e-05 2.2781739e-05 4.259738e-05 7.0304808e-05 -16.649659 0 1080914 -16.649659 -16.649659 7.0218452e-05 9.3273741e-05 5.7528295e-05 5.9853321e-05 -16.649659 0 Loop time of 0.593597 on 1 procs for 377 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 = -16.6495601114 -16.6496594924 -16.6496594924 Force two-norm initial, final = 0.0539327 7.37683e-08 Force max component initial, final = 0.0502368 5.50405e-08 Final line search alpha, max atom move = 1 5.50405e-08 Iterations, force evaluations = 377 753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49691 | 0.49691 | 0.49691 | 0.0 | 83.71 Neigh | 0.0089731 | 0.0089731 | 0.0089731 | 0.0 | 1.51 Comm | 0.022133 | 0.022133 | 0.022133 | 0.0 | 3.73 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.07 Other | | 0.06505 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080914 -16.647967 -16.647967 17.059403 -4.4711674 6.2918552 49.357521 -16.647967 0 1081000 -16.647999 -16.647999 -0.23620663 -0.35692695 -0.069420748 -0.28227218 -16.647999 0 1081100 -16.647999 -16.647999 -0.00016720729 0.00055827276 0.00026214836 -0.001322043 -16.647999 0 1081200 -16.647999 -16.647999 1.6358864e-05 3.5191071e-05 1.8046346e-05 -4.1608263e-06 -16.647999 0 1081300 -16.647999 -16.647999 3.4120954e-06 1.3657315e-05 -8.4875551e-07 -2.5722733e-06 -16.647999 0 1081359 -16.647999 -16.647999 -5.0057271e-08 -1.5193294e-06 5.1224829e-08 1.3179328e-06 -16.647999 0 Loop time of 0.674743 on 1 procs for 445 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 = -16.6479672117 -16.6479988726 -16.6479988726 Force two-norm initial, final = 0.0309769 1.28564e-09 Force max component initial, final = 0.029125 8.96621e-10 Final line search alpha, max atom move = 1 8.96621e-10 Iterations, force evaluations = 445 889 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56842 | 0.56842 | 0.56842 | 0.0 | 84.24 Neigh | 0.0077722 | 0.0077722 | 0.0077722 | 0.0 | 1.15 Comm | 0.025415 | 0.025415 | 0.025415 | 0.0 | 3.77 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.06 Other | | 0.07259 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 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 : 1081359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081359 -16.647681 -16.647681 2.01567 -2.1387108 0.26374775 7.9219729 -16.647681 0 1081400 -16.647682 -16.647682 0.064003203 -0.58223822 0.38505722 0.38919061 -16.647682 0 1081500 -16.647682 -16.647682 0.0012449572 0.003084728 0.0033189235 -0.0026687799 -16.647682 0 1081600 -16.647682 -16.647682 -7.7842728e-06 -5.470741e-06 -9.6515525e-06 -8.2305249e-06 -16.647682 0 1081700 -16.647682 -16.647682 7.6305655e-08 2.1461251e-07 -1.1889697e-07 1.3320143e-07 -16.647682 0 1081727 -16.647682 -16.647682 1.8063401e-09 1.2960435e-09 1.6378729e-09 2.4851038e-09 -16.647682 0 Loop time of 0.528271 on 1 procs for 368 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6476810538 -16.6476821162 -16.6476821162 Force two-norm initial, final = 0.00516924 5.17845e-12 Force max component initial, final = 0.00467506 1.46655e-12 Final line search alpha, max atom move = 1 1.46655e-12 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45296 | 0.45296 | 0.45296 | 0.0 | 85.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01926 | 0.01926 | 0.01926 | 0.0 | 3.65 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.02 Modify | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.07 Other | | 0.05561 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1081727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081727 -16.648699 -16.648699 -9.5103707 3.418643 -3.4064045 -28.543351 -16.648699 0 1081800 -16.64871 -16.64871 -1.5225176 -2.9498322 -0.9438784 -0.67384211 -16.64871 0 1081900 -16.64871 -16.64871 -0.13670807 -0.36932861 -0.01979001 -0.021005605 -16.64871 0 1082000 -16.64871 -16.64871 0.01322642 -0.10159298 0.0038938641 0.13737837 -16.64871 0 1082100 -16.64871 -16.64871 0.0002338231 -0.0048697826 0.0080519138 -0.0024806619 -16.64871 0 1082200 -16.64871 -16.64871 -0.0039673559 -0.001662731 -0.0067619236 -0.0034774129 -16.64871 0 1082300 -16.64871 -16.64871 0.00035274643 0.00069146208 0.00063212171 -0.0002653445 -16.64871 0 1082400 -16.64871 -16.64871 -3.5565332e-06 -6.7116761e-05 4.629456e-05 1.0152601e-05 -16.64871 0 1082433 -16.64871 -16.64871 -6.2874239e-09 -3.6164019e-07 -5.362768e-07 8.7905472e-07 -16.64871 0 Loop time of 1.05875 on 1 procs for 706 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 = -16.6486987034 -16.6487099805 -16.6487099805 Force two-norm initial, final = 0.017974 6.24414e-09 Force max component initial, final = 0.0168448 1.34399e-09 Final line search alpha, max atom move = 0.5 6.71995e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90103 | 0.90103 | 0.90103 | 0.0 | 85.10 Neigh | 0.0038779 | 0.0038779 | 0.0038779 | 0.0 | 0.37 Comm | 0.03908 | 0.03908 | 0.03908 | 0.0 | 3.69 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.06 Other | | 0.1139 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082433 -16.651024 -16.651024 -20.921724 9.7660824 -7.5583982 -64.972858 -16.651024 0 1082500 -16.651082 -16.651082 -2.589295 -3.8249964 -3.3248448 -0.61804378 -16.651082 0 1082600 -16.651084 -16.651084 0.42571472 0.094400626 0.91346296 0.26928057 -16.651084 0 1082700 -16.651084 -16.651084 0.03354306 0.31746688 0.07296348 -0.28980118 -16.651084 0 1082800 -16.651084 -16.651084 0.020655618 0.011575264 0.032723272 0.017668317 -16.651084 0 1082900 -16.651084 -16.651084 0.0026358302 0.0011833821 0.0042459022 0.0024782064 -16.651084 0 1082968 -16.651084 -16.651084 0.0023293535 0.011653877 -0.005944436 0.0012786196 -16.651084 0 Loop time of 0.840758 on 1 procs for 535 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 = -16.6510242481 -16.6510837667 -16.6510837667 Force two-norm initial, final = 0.0410639 7.96798e-06 Force max component initial, final = 0.0383414 6.87613e-06 Final line search alpha, max atom move = 1 6.87613e-06 Iterations, force evaluations = 535 1069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70946 | 0.70946 | 0.70946 | 0.0 | 84.38 Neigh | 0.0066648 | 0.0066648 | 0.0066648 | 0.0 | 0.79 Comm | 0.031565 | 0.031565 | 0.031565 | 0.0 | 3.75 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.01 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.07 Other | | 0.09237 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082968 -16.654656 -16.654656 -31.903865 12.530857 -11.316525 -96.925926 -16.654656 0 1083000 -16.65479 -16.65479 -4.1468268 -11.41065 -5.5505324 4.5207021 -16.65479 0 1083100 -16.654798 -16.654798 -0.37314934 -0.26108039 -0.93456464 0.076197017 -16.654798 0 1083200 -16.654798 -16.654798 0.2934425 0.38100385 0.30688158 0.19244208 -16.654798 0 1083300 -16.654798 -16.654798 -0.016761851 -0.16999647 0.048133337 0.071577579 -16.654798 0 1083400 -16.654798 -16.654798 -0.0076050217 -0.01038321 -0.012713164 0.00028130864 -16.654798 0 1083500 -16.654798 -16.654798 -0.00021093991 -0.00032761552 -0.00050098382 0.00019577962 -16.654798 0 1083524 -16.654798 -16.654798 -6.7677008e-05 0.00014984407 -0.0001128182 -0.0002400569 -16.654798 0 Loop time of 0.841934 on 1 procs for 556 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6546561947 -16.6547980078 -16.6547980078 Force two-norm initial, final = 0.0613074 2.10206e-07 Force max component initial, final = 0.0571903 1.41645e-07 Final line search alpha, max atom move = 1 1.41645e-07 Iterations, force evaluations = 556 1111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71268 | 0.71268 | 0.71268 | 0.0 | 84.65 Neigh | 0.006284 | 0.006284 | 0.006284 | 0.0 | 0.75 Comm | 0.031316 | 0.031316 | 0.031316 | 0.0 | 3.72 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.07 Other | | 0.09094 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62898 ave 62898 max 62898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62898 Ave neighs/atom = 542.224 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083524 -16.659579 -16.659579 -42.750396 15.820745 -15.341409 -128.73052 -16.659579 0 1083600 -16.659834 -16.659834 -3.4947481 -8.9411755 -0.046179185 -1.4968896 -16.659834 0 1083700 -16.659836 -16.659836 -0.21924809 -0.17896905 0.3004312 -0.77920641 -16.659836 0 1083800 -16.659836 -16.659836 0.12469273 0.019384135 0.21882495 0.1358691 -16.659836 0 1083900 -16.659836 -16.659836 -0.010409189 -0.037976026 0.018014924 -0.011266466 -16.659836 0 1084000 -16.659836 -16.659836 5.6607242e-05 2.5158174e-05 7.067507e-05 7.398848e-05 -16.659836 0 1084085 -16.659836 -16.659836 -2.5709188e-06 -4.0228108e-06 -1.4296635e-06 -2.2602819e-06 -16.659836 0 Loop time of 0.843679 on 1 procs for 561 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 = -16.6595794233 -16.6598357642 -16.6598357642 Force two-norm initial, final = 0.0814252 5.32623e-09 Force max component initial, final = 0.075942 2.37249e-09 Final line search alpha, max atom move = 1 2.37249e-09 Iterations, force evaluations = 561 1121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71289 | 0.71289 | 0.71289 | 0.0 | 84.50 Neigh | 0.0078287 | 0.0078287 | 0.0078287 | 0.0 | 0.93 Comm | 0.031582 | 0.031582 | 0.031582 | 0.0 | 3.74 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.06 Other | | 0.09074 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084085 -16.665755 -16.665755 -51.776068 19.732386 -18.545468 -156.51512 -16.665755 0 1084100 -16.666085 -16.666085 -9.614821 -21.829587 -39.583812 32.568936 -16.666085 0 1084200 -16.666144 -16.666144 -0.4090306 -0.23867697 -0.63571713 -0.3526977 -16.666144 0 1084300 -16.666144 -16.666144 -0.095397896 -0.24306106 0.055731328 -0.098863955 -16.666144 0 1084400 -16.666144 -16.666144 -0.02159523 -0.011433499 -0.025550847 -0.027801342 -16.666144 0 1084500 -16.666144 -16.666144 -0.006259437 0.0048074236 0.0062003819 -0.029786117 -16.666144 0 1084600 -16.666144 -16.666144 0.00028206093 0.00075845968 0.00064438928 -0.00055666617 -16.666144 0 1084700 -16.666144 -16.666144 0.0011257824 0.0013502757 0.0015390903 0.00048798127 -16.666144 0 1084800 -16.666144 -16.666144 -8.7990957e-07 2.2898559e-05 -2.592213e-05 3.8384281e-07 -16.666144 0 1084806 -16.666144 -16.666144 -4.9033957e-07 -5.0410167e-06 -5.50662e-06 9.076618e-06 -16.666144 0 Loop time of 1.14699 on 1 procs for 721 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6657550944 -16.6661444137 -16.6661444137 Force two-norm initial, final = 0.0991228 4.53871e-08 Force max component initial, final = 0.0923096 1.21911e-08 Final line search alpha, max atom move = 0.5 6.09557e-09 Iterations, force evaluations = 721 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96417 | 0.96417 | 0.96417 | 0.0 | 84.06 Neigh | 0.01313 | 0.01313 | 0.01313 | 0.0 | 1.14 Comm | 0.0405 | 0.0405 | 0.0405 | 0.0 | 3.53 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.06 Other | | 0.1283 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 Neighbor list builds = 11 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 : 1084806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084806 -16.673047 -16.673047 -59.650936 23.669431 -21.987203 -180.63503 -16.673047 0 1084900 -16.673572 -16.673572 2.498763 -3.3510144 12.212132 -1.3648285 -16.673572 0 1085000 -16.673573 -16.673573 0.39955377 -0.13762349 0.89644121 0.43984358 -16.673573 0 1085100 -16.673573 -16.673573 -0.27531689 -0.00088707854 -0.23427316 -0.59079043 -16.673573 0 1085200 -16.673573 -16.673573 0.00035752386 -0.0028781639 0.0011583395 0.002792396 -16.673573 0 1085300 -16.673573 -16.673573 4.9514046e-06 5.1592107e-06 7.3089335e-06 2.3860695e-06 -16.673573 0 1085362 -16.673573 -16.673573 1.9014954e-08 -6.5796339e-08 -1.6933087e-07 2.9217207e-07 -16.673573 0 Loop time of 0.991317 on 1 procs for 556 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6730465029 -16.6735733284 -16.6735733284 Force two-norm initial, final = 0.114516 2.12458e-10 Force max component initial, final = 0.106503 1.72271e-10 Final line search alpha, max atom move = 1 1.72271e-10 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80488 | 0.80488 | 0.80488 | 0.0 | 81.19 Neigh | 0.030332 | 0.030332 | 0.030332 | 0.0 | 3.06 Comm | 0.043506 | 0.043506 | 0.043506 | 0.0 | 4.39 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.06 Other | | 0.1119 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62986 ave 62986 max 62986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62986 Ave neighs/atom = 542.983 Neighbor list builds = 19 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085362 -16.681172 -16.681172 -66.638885 24.803513 -26.342474 -198.37769 -16.681172 0 1085400 -16.681781 -16.681781 -25.618862 -18.584595 -15.381573 -42.890417 -16.681781 0 1085500 -16.68181 -16.68181 0.27656329 -0.21078062 0.15399275 0.88647773 -16.68181 0 1085600 -16.68181 -16.68181 -0.0069240827 0.047235125 0.054023828 -0.1220312 -16.68181 0 1085616 -16.68181 -16.68181 0.010029168 0.014159022 0.010649993 0.0052784888 -16.68181 0 Loop time of 0.459215 on 1 procs for 254 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 = -16.6811719139 -16.6818100454 -16.6818100454 Force two-norm initial, final = 0.12576 1.42629e-05 Force max component initial, final = 0.116923 8.34117e-06 Final line search alpha, max atom move = 1 8.34117e-06 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37991 | 0.37991 | 0.37991 | 0.0 | 82.73 Neigh | 0.020253 | 0.020253 | 0.020253 | 0.0 | 4.41 Comm | 0.015835 | 0.015835 | 0.015835 | 0.0 | 3.45 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.06 Other | | 0.04284 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63058 ave 63058 max 63058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63058 Ave neighs/atom = 543.603 Neighbor list builds = 17 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 : 1085616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085616 -16.689609 -16.689609 -66.623307 26.648786 -28.687451 -197.83126 -16.689609 0 1085700 -16.690261 -16.690261 -2.8502517 -4.0219731 -3.4173177 -1.1114642 -16.690261 0 1085800 -16.690264 -16.690264 0.59528125 0.26594693 0.33081424 1.1890826 -16.690264 0 1085900 -16.690264 -16.690264 -0.1671454 -0.10176701 -0.57492961 0.17526044 -16.690264 0 1086000 -16.690264 -16.690264 0.00059112113 -0.0050927355 0.0072136825 -0.00034758364 -16.690264 0 1086058 -16.690264 -16.690264 -0.00020434023 -0.00072578573 -6.2498425e-05 0.00017526347 -16.690264 0 Loop time of 0.802461 on 1 procs for 442 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 = -16.6896088805 -16.6902637831 -16.6902637831 Force two-norm initial, final = 0.125977 9.01327e-07 Force max component initial, final = 0.116556 4.27393e-07 Final line search alpha, max atom move = 0.5 2.13696e-07 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67593 | 0.67593 | 0.67593 | 0.0 | 84.23 Neigh | 0.017929 | 0.017929 | 0.017929 | 0.0 | 2.23 Comm | 0.025757 | 0.025757 | 0.025757 | 0.0 | 3.21 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.06 Other | | 0.08219 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 Neighbor list builds = 17 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 : 1086058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086058 -16.697408 -16.697408 -60.325565 26.825975 -29.286035 -178.51664 -16.697408 0 1086100 -16.697932 -16.697932 -2.341 9.4095111 -9.4752706 -6.9572404 -16.697932 0 1086200 -16.697949 -16.697949 -0.3140858 -0.58849163 0.0031783774 -0.35694414 -16.697949 0 1086300 -16.697949 -16.697949 0.0029402295 0.0033922827 0.0024077468 0.003020659 -16.697949 0 1086400 -16.697949 -16.697949 -0.001153945 -0.00055701742 -0.0018083293 -0.0010964883 -16.697949 0 1086413 -16.697949 -16.697949 -2.9550341e-07 2.0631288e-05 -2.3294675e-05 1.7768768e-06 -16.697949 0 Loop time of 0.651136 on 1 procs for 355 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6974084115 -16.6979493205 -16.6979493205 Force two-norm initial, final = 0.114279 7.47798e-08 Force max component initial, final = 0.105138 1.37162e-08 Final line search alpha, max atom move = 0.5 6.85809e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54799 | 0.54799 | 0.54799 | 0.0 | 84.16 Neigh | 0.01802 | 0.01802 | 0.01802 | 0.0 | 2.77 Comm | 0.021068 | 0.021068 | 0.021068 | 0.0 | 3.24 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.06 Other | | 0.06358 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63090 ave 63090 max 63090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63090 Ave neighs/atom = 543.879 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 : 1086413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086413 -16.703237 -16.703237 -44.743284 24.73694 -28.085769 -130.88102 -16.703237 0 1086500 -16.703523 -16.703523 -1.2904771 -4.104219 -0.14794854 0.38073635 -16.703523 0 1086600 -16.703525 -16.703525 0.043607337 -0.38067692 0.57895874 -0.067459809 -16.703525 0 1086700 -16.703525 -16.703525 0.0025036049 0.00060550609 0.0030394354 0.0038658731 -16.703525 0 1086769 -16.703525 -16.703525 -0.00012467157 -0.0001244684 -0.00012288464 -0.00012666168 -16.703525 0 Loop time of 0.642767 on 1 procs for 356 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 = -16.7032369595 -16.7035252649 -16.7035252649 Force two-norm initial, final = 0.0849722 1.29803e-07 Force max component initial, final = 0.0770573 7.45775e-08 Final line search alpha, max atom move = 1 7.45775e-08 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53464 | 0.53464 | 0.53464 | 0.0 | 83.18 Neigh | 0.013078 | 0.013078 | 0.013078 | 0.0 | 2.03 Comm | 0.021967 | 0.021967 | 0.021967 | 0.0 | 3.42 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.06 Other | | 0.07265 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63106 ave 63106 max 63106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63106 Ave neighs/atom = 544.017 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 : 1086769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086769 -16.705533 -16.705533 -16.111904 22.852613 -22.12903 -49.059294 -16.705533 0 1086800 -16.705573 -16.705573 0.51555315 0.67716506 1.0781414 -0.20864697 -16.705573 0 1086900 -16.705575 -16.705575 -0.00011237799 0.0050322894 -0.021773086 0.016403662 -16.705575 0 1087000 -16.705575 -16.705575 -0.00056634885 -0.0019901089 0.00053509582 -0.0002440335 -16.705575 0 1087100 -16.705575 -16.705575 -5.1472056e-05 9.9918163e-05 0.00043226514 -0.00068659947 -16.705575 0 1087200 -16.705575 -16.705575 -1.7071415e-06 -4.3584452e-06 3.8423438e-07 -1.1472137e-06 -16.705575 0 1087292 -16.705575 -16.705575 3.2857511e-07 3.3684113e-07 2.6904491e-07 3.7983928e-07 -16.705575 0 Loop time of 0.892704 on 1 procs for 523 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 = -16.7055327612 -16.7055745106 -16.7055745106 Force two-norm initial, final = 0.0360934 3.96116e-10 Force max component initial, final = 0.0288774 2.23588e-10 Final line search alpha, max atom move = 1 2.23588e-10 Iterations, force evaluations = 523 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76146 | 0.76146 | 0.76146 | 0.0 | 85.30 Neigh | 0.003937 | 0.003937 | 0.003937 | 0.0 | 0.44 Comm | 0.039939 | 0.039939 | 0.039939 | 0.0 | 4.47 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.06 Other | | 0.08668 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 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 : 1087292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087292 -16.703252 -16.703252 19.707211 16.71853 -12.426609 54.829711 -16.703252 0 1087300 -16.703285 -16.703285 17.624365 11.670427 25.884007 15.31866 -16.703285 0 1087400 -16.703299 -16.703299 0.033775967 -0.067370604 0.085793342 0.082905162 -16.703299 0 1087500 -16.703299 -16.703299 0.0464448 0.091839586 0.030159118 0.017335694 -16.703299 0 1087600 -16.703299 -16.703299 0.003885464 0.0043961695 0.0066569572 0.00060326527 -16.703299 0 1087677 -16.703299 -16.703299 1.1522499e-07 -1.2020344e-07 2.2570591e-07 2.4017248e-07 -16.703299 0 Loop time of 0.659781 on 1 procs for 385 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7032523776 -16.7032990988 -16.7032990988 Force two-norm initial, final = 0.036527 2.25863e-08 Force max component initial, final = 0.0322714 5.41918e-09 Final line search alpha, max atom move = 0.5 2.70959e-09 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57089 | 0.57089 | 0.57089 | 0.0 | 86.53 Neigh | 0.004925 | 0.004925 | 0.004925 | 0.0 | 0.75 Comm | 0.021478 | 0.021478 | 0.021478 | 0.0 | 3.26 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.05 Other | | 0.06205 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 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 : 1087677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087677 -16.696638 -16.696638 55.746574 8.9049103 -2.3416274 160.67644 -16.696638 0 1087700 -16.696979 -16.696979 4.4899184 6.3942263 0.91477447 6.1607546 -16.696979 0 1087800 -16.697017 -16.697017 -0.046807812 -0.043996681 -0.0017476811 -0.094679073 -16.697017 0 1087900 -16.697017 -16.697017 -0.007196988 -0.0081615185 0.00082180615 -0.014251252 -16.697017 0 1088000 -16.697017 -16.697017 -0.0013395835 0.00075343512 -0.0015130346 -0.0032591511 -16.697017 0 1088100 -16.697017 -16.697017 -0.0001168583 0.00030566193 -0.00086348456 0.00020724772 -16.697017 0 1088200 -16.697017 -16.697017 -0.00088977362 -0.0010447765 -0.0007232643 -0.00090128009 -16.697017 0 1088243 -16.697017 -16.697017 -4.2090414e-05 6.4680701e-05 -0.00015281299 -3.8138956e-05 -16.697017 0 Loop time of 1.00116 on 1 procs for 566 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 = -16.6966381208 -16.6970171207 -16.6970171207 Force two-norm initial, final = 0.100962 1.31117e-07 Force max component initial, final = 0.0945791 8.99732e-08 Final line search alpha, max atom move = 1 8.99732e-08 Iterations, force evaluations = 566 1131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83993 | 0.83993 | 0.83993 | 0.0 | 83.90 Neigh | 0.024842 | 0.024842 | 0.024842 | 0.0 | 2.48 Comm | 0.033336 | 0.033336 | 0.033336 | 0.0 | 3.33 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.06 Other | | 0.1023 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 1088243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088243 -16.687173 -16.687173 83.084764 -0.59922738 6.6816646 243.17185 -16.687173 0 1088300 -16.687972 -16.687972 12.721172 10.130524 11.171426 16.861567 -16.687972 0 1088400 -16.687991 -16.687991 0.83492132 1.2020181 -0.17127883 1.4740247 -16.687991 0 1088500 -16.687991 -16.687991 0.040408775 -0.037571989 0.02769719 0.13110112 -16.687991 0 1088600 -16.687991 -16.687991 -0.0065758488 0.082094595 -0.025344587 -0.076477554 -16.687991 0 1088700 -16.687991 -16.687991 0.0023604029 0.0060915124 0.0082994343 -0.0073097379 -16.687991 0 1088800 -16.687991 -16.687991 0.0018355658 0.0020377717 0.00080137644 0.0026675492 -16.687991 0 1088900 -16.687991 -16.687991 -0.00018539988 -0.00081960091 -7.4607491e-05 0.00033800877 -16.687991 0 1089000 -16.687991 -16.687991 -6.9874306e-06 -2.9292215e-06 -8.1668787e-06 -9.8661916e-06 -16.687991 0 1089100 -16.687991 -16.687991 -4.7375886e-06 -4.2017588e-06 -5.4064161e-06 -4.6045908e-06 -16.687991 0 1089136 -16.687991 -16.687991 -5.7134931e-07 -3.3765167e-07 -1.0811374e-06 -2.9525883e-07 -16.687991 0 Loop time of 1.54563 on 1 procs for 893 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 = -16.6871726481 -16.6879912132 -16.6879912132 Force two-norm initial, final = 0.152434 2.02411e-09 Force max component initial, final = 0.143175 6.36779e-10 Final line search alpha, max atom move = 1 6.36779e-10 Iterations, force evaluations = 893 1785 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.31 | 1.31 | 1.31 | 0.0 | 84.76 Neigh | 0.025104 | 0.025104 | 0.025104 | 0.0 | 1.62 Comm | 0.051069 | 0.051069 | 0.051069 | 0.0 | 3.30 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.02 Modify | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.06 Other | | 0.1583 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 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 : 1089136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089136 -16.676606 -16.676606 95.879321 -9.5279995 11.52686 285.6391 -16.676606 0 1089200 -16.67768 -16.67768 -0.31755109 -7.7506928 5.3790019 1.4190377 -16.67768 0 1089300 -16.677704 -16.677704 -0.060408854 -0.35689787 0.75102411 -0.5753528 -16.677704 0 1089400 -16.677704 -16.677704 0.048093965 0.1156871 0.065764245 -0.037169452 -16.677704 0 1089500 -16.677704 -16.677704 0.0050098543 -0.0065317632 0.015726709 0.0058346172 -16.677704 0 1089600 -16.677704 -16.677704 0.0010378403 -0.0010517644 0.0020741086 0.0020911766 -16.677704 0 1089700 -16.677704 -16.677704 -3.7890784e-06 -1.0305101e-05 4.5474429e-06 -5.609577e-06 -16.677704 0 1089800 -16.677704 -16.677704 -9.2888115e-08 7.0086303e-08 -1.8389065e-07 -1.6486e-07 -16.677704 0 1089900 -16.677704 -16.677704 6.8804258e-09 5.8452818e-09 1.1050268e-08 3.7457275e-09 -16.677704 0 1089966 -16.677704 -16.677704 3.4575501e-09 1.9218179e-09 7.3833747e-09 1.0674577e-09 -16.677704 0 Loop time of 1.41357 on 1 procs for 830 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 = -16.6766064408 -16.6777037271 -16.6777037271 Force two-norm initial, final = 0.179167 4.7558e-12 Force max component initial, final = 0.168245 4.35063e-12 Final line search alpha, max atom move = 1 4.35063e-12 Iterations, force evaluations = 830 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2082 | 1.2082 | 1.2082 | 0.0 | 85.47 Neigh | 0.028455 | 0.028455 | 0.028455 | 0.0 | 2.01 Comm | 0.046293 | 0.046293 | 0.046293 | 0.0 | 3.27 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.06 Other | | 0.1296 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 Neighbor list builds = 27 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 : 1089966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089966 -16.666171 -16.666171 98.606208 -14.511768 13.793755 296.53664 -16.666171 0 1090000 -16.667265 -16.667265 -12.270754 -29.801433 -7.8448976 0.83406839 -16.667265 0 1090100 -16.667321 -16.667321 -1.1039217 -1.4818635 -1.241044 -0.58885754 -16.667321 0 1090200 -16.667324 -16.667324 -0.0055523611 0.14456387 -0.074233165 -0.08698779 -16.667324 0 1090300 -16.667324 -16.667324 0.00081634156 0.00069113269 -0.0011778861 0.0029357781 -16.667324 0 1090400 -16.667324 -16.667324 4.0240412e-08 4.993104e-07 -3.9235588e-07 1.3766708e-08 -16.667324 0 1090500 -16.667324 -16.667324 -3.9842577e-09 -7.1606554e-09 2.379135e-10 -5.0300311e-09 -16.667324 0 1090600 -16.667324 -16.667324 4.8808906e-09 2.9321829e-09 1.8093108e-09 9.901178e-09 -16.667324 0 1090606 -16.667324 -16.667324 1.4518397e-09 1.0674588e-09 2.7413083e-09 5.4675199e-10 -16.667324 0 Loop time of 1.11487 on 1 procs for 640 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 = -16.6661710501 -16.6673236651 -16.6673236651 Force two-norm initial, final = 0.185937 2.27979e-12 Force max component initial, final = 0.174743 1.61608e-12 Final line search alpha, max atom move = 1 1.61608e-12 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94188 | 0.94188 | 0.94188 | 0.0 | 84.48 Neigh | 0.018116 | 0.018116 | 0.018116 | 0.0 | 1.62 Comm | 0.036901 | 0.036901 | 0.036901 | 0.0 | 3.31 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.06 Other | | 0.1172 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 Neighbor list builds = 15 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 : 1090606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090606 -16.656566 -16.656566 92.366701 -19.371921 13.760983 282.71104 -16.656566 0 1090700 -16.657604 -16.657604 -0.47874775 -0.51690732 -0.9501262 0.030790284 -16.657604 0 1090800 -16.657605 -16.657605 0.20699584 -0.50642794 0.31863296 0.80878251 -16.657605 0 1090900 -16.657605 -16.657605 -0.19557644 -0.30426352 -0.19081813 -0.091647672 -16.657605 0 1091000 -16.657605 -16.657605 0.032171626 0.039488511 0.052457746 0.0045686206 -16.657605 0 1091100 -16.657605 -16.657605 -0.010909141 -0.028106892 -0.010796738 0.0061762084 -16.657605 0 1091200 -16.657605 -16.657605 0.00064832311 0.00055102051 0.0027583096 -0.0013643608 -16.657605 0 1091300 -16.657605 -16.657605 -1.7430045e-05 -0.00075550402 -0.0003114843 0.0010146982 -16.657605 0 1091312 -16.657605 -16.657605 -1.1716114e-06 1.8219658e-05 -1.4818478e-05 -6.9160149e-06 -16.657605 0 Loop time of 1.2485 on 1 procs for 706 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 = -16.6565656044 -16.657605465 -16.657605465 Force two-norm initial, final = 0.177311 2.21166e-07 Force max component initial, final = 0.166677 5.00236e-08 Final line search alpha, max atom move = 0.5 2.50118e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0422 | 1.0422 | 1.0422 | 0.0 | 83.47 Neigh | 0.020131 | 0.020131 | 0.020131 | 0.0 | 1.61 Comm | 0.050282 | 0.050282 | 0.050282 | 0.0 | 4.03 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.06 Other | | 0.135 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 Neighbor list builds = 19 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091312 -16.648136 -16.648136 83.216546 -19.307962 12.86828 256.08932 -16.648136 0 1091400 -16.648975 -16.648975 -10.16289 -3.8938923 -16.962327 -9.6324507 -16.648975 0 1091500 -16.64898 -16.64898 -0.026790995 -0.177902 0.053130825 0.044398192 -16.64898 0 1091600 -16.64898 -16.64898 -0.00050898172 -0.0016808403 -0.00032864362 0.00048253881 -16.64898 0 1091700 -16.64898 -16.64898 -3.6120375e-05 -7.1855578e-05 -1.5258015e-05 -2.1247532e-05 -16.64898 0 1091800 -16.64898 -16.64898 -2.5384927e-08 -9.4872993e-08 3.6706008e-09 1.5047611e-08 -16.64898 0 1091900 -16.64898 -16.64898 -7.3322719e-10 -1.2120165e-09 2.7574295e-09 -3.7450946e-09 -16.64898 0 1091954 -16.64898 -16.64898 -8.9568266e-11 -7.270901e-11 -1.5965161e-10 -3.6344178e-11 -16.64898 0 Loop time of 1.10482 on 1 procs for 642 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 = -16.6481362113 -16.6489802425 -16.6489802425 Force two-norm initial, final = 0.160484 3.68664e-13 Force max component initial, final = 0.151053 9.42062e-14 Final line search alpha, max atom move = 1 9.42062e-14 Iterations, force evaluations = 642 1283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93502 | 0.93502 | 0.93502 | 0.0 | 84.63 Neigh | 0.019396 | 0.019396 | 0.019396 | 0.0 | 1.76 Comm | 0.037323 | 0.037323 | 0.037323 | 0.0 | 3.38 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.07 Other | | 0.1122 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62986 ave 62986 max 62986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62986 Ave neighs/atom = 542.983 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 : 1091954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091954 -16.640995 -16.640995 71.776023 -18.635835 12.16402 221.79988 -16.640995 0 1092000 -16.641604 -16.641604 1.1962422 3.2063884 -1.9684937 2.3508318 -16.641604 0 1092100 -16.641626 -16.641626 0.13430631 0.1376986 0.44265384 -0.1774335 -16.641626 0 1092200 -16.641627 -16.641627 0.48323608 0.21380917 0.41047396 0.82542512 -16.641627 0 1092300 -16.641627 -16.641627 0.14138378 0.097505139 0.25202334 0.074622866 -16.641627 0 1092400 -16.641627 -16.641627 -0.00018704087 -0.0060354156 -0.002508841 0.007983134 -16.641627 0 1092472 -16.641627 -16.641627 -6.5956744e-06 -6.9956826e-06 -7.7198058e-06 -5.0715347e-06 -16.641627 0 Loop time of 0.932382 on 1 procs for 518 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 = -16.6409951393 -16.6416267052 -16.6416267052 Force two-norm initial, final = 0.138943 8.79289e-09 Force max component initial, final = 0.130885 4.55706e-09 Final line search alpha, max atom move = 1 4.55706e-09 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75938 | 0.75938 | 0.75938 | 0.0 | 81.45 Neigh | 0.022076 | 0.022076 | 0.022076 | 0.0 | 2.37 Comm | 0.034741 | 0.034741 | 0.034741 | 0.0 | 3.73 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.06 Other | | 0.1155 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092472 -16.635166 -16.635166 57.98218 -16.782102 9.2369094 181.49173 -16.635166 0 1092500 -16.635561 -16.635561 7.9438851 -0.055239989 13.793626 10.09327 -16.635561 0 1092600 -16.635597 -16.635597 -0.85780767 -2.1093985 0.13266007 -0.59668464 -16.635597 0 1092700 -16.635597 -16.635597 -0.002948535 -0.0011305882 -0.005825212 -0.0018898048 -16.635597 0 1092800 -16.635597 -16.635597 0.00019139308 0.00019915265 0.00011611703 0.00025890955 -16.635597 0 1092828 -16.635597 -16.635597 8.7625667e-08 9.1320295e-08 9.689659e-08 7.4660114e-08 -16.635597 0 Loop time of 0.630993 on 1 procs for 356 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6351657742 -16.635596783 -16.635596783 Force two-norm initial, final = 0.113757 1.92703e-08 Force max component initial, final = 0.107141 4.63021e-09 Final line search alpha, max atom move = 0.5 2.3151e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54009 | 0.54009 | 0.54009 | 0.0 | 85.59 Neigh | 0.011825 | 0.011825 | 0.011825 | 0.0 | 1.87 Comm | 0.020988 | 0.020988 | 0.020988 | 0.0 | 3.33 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.06 Other | | 0.05763 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 1092828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092828 -16.630615 -16.630615 45.346511 -13.320418 7.2837868 142.07617 -16.630615 0 1092900 -16.630881 -16.630881 -2.5659885 -0.79215988 -1.7446991 -5.1611066 -16.630881 0 1093000 -16.630883 -16.630883 0.42724796 0.66654572 -0.27587306 0.89107121 -16.630883 0 1093100 -16.630883 -16.630883 0.011530335 0.010259208 0.0026051885 0.021726608 -16.630883 0 1093191 -16.630883 -16.630883 1.0547089e-05 1.1817997e-05 1.1922674e-05 7.9005979e-06 -16.630883 0 Loop time of 0.625948 on 1 procs for 363 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6306154304 -16.6308825428 -16.6308825428 Force two-norm initial, final = 0.0890164 1.82517e-07 Force max component initial, final = 0.0838998 3.43197e-08 Final line search alpha, max atom move = 0.5 1.71599e-08 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51624 | 0.51624 | 0.51624 | 0.0 | 82.47 Neigh | 0.01279 | 0.01279 | 0.01279 | 0.0 | 2.04 Comm | 0.020543 | 0.020543 | 0.020543 | 0.0 | 3.28 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.06 Other | | 0.07594 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093191 -16.627322 -16.627322 31.828108 -11.741567 4.7731786 102.45271 -16.627322 0 1093200 -16.627433 -16.627433 4.201894 36.634835 -23.454596 -0.57455712 -16.627433 0 1093300 -16.627463 -16.627463 1.7217436 1.0936325 2.5489001 1.5226981 -16.627463 0 1093400 -16.627463 -16.627463 -0.07025429 -0.046177874 -0.12725241 -0.037332587 -16.627463 0 1093500 -16.627463 -16.627463 -0.0047526496 0.12152575 -0.09334983 -0.042433869 -16.627463 0 1093600 -16.627463 -16.627463 0.0098439111 0.0093380161 0.046704097 -0.02651038 -16.627463 0 1093700 -16.627463 -16.627463 -0.011810284 -0.0019341813 -0.011129853 -0.022366817 -16.627463 0 1093800 -16.627463 -16.627463 -0.00084214241 -0.00072643833 -0.0017069685 -9.302038e-05 -16.627463 0 1093882 -16.627463 -16.627463 7.4927964e-06 8.6266296e-06 -2.206112e-06 1.6057872e-05 -16.627463 0 Loop time of 1.16121 on 1 procs for 691 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 = -16.6273219343 -16.6274631369 -16.6274631369 Force two-norm initial, final = 0.064291 1.23675e-08 Force max component initial, final = 0.0605169 9.48506e-09 Final line search alpha, max atom move = 1 9.48506e-09 Iterations, force evaluations = 691 1381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9829 | 0.9829 | 0.9829 | 0.0 | 84.64 Neigh | 0.010065 | 0.010065 | 0.010065 | 0.0 | 0.87 Comm | 0.038317 | 0.038317 | 0.038317 | 0.0 | 3.30 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.01 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.06 Other | | 0.129 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 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 : 1093882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093882 -16.625252 -16.625252 20.775634 -6.7584979 3.6879282 65.397472 -16.625252 0 1093900 -16.625303 -16.625303 -15.918025 -16.794368 -3.9148533 -27.044853 -16.625303 0 1094000 -16.625309 -16.625309 0.41393102 0.34055167 0.3997493 0.5014921 -16.625309 0 1094100 -16.625309 -16.625309 0.53429173 0.46906648 0.96833267 0.16547606 -16.625309 0 1094200 -16.625309 -16.625309 0.19891875 0.13211651 0.43267213 0.031967608 -16.625309 0 1094300 -16.625309 -16.625309 -0.00094027384 0.0015112284 -0.0010249527 -0.0033070972 -16.625309 0 1094391 -16.625309 -16.625309 -0.00020049304 0.00019333188 -0.00094055385 0.00014574284 -16.625309 0 Loop time of 0.756784 on 1 procs for 509 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6252523129 -16.6253094283 -16.6253094283 Force two-norm initial, final = 0.0409358 5.75747e-07 Force max component initial, final = 0.0386364 5.55735e-07 Final line search alpha, max atom move = 1 5.55735e-07 Iterations, force evaluations = 509 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6412 | 0.6412 | 0.6412 | 0.0 | 84.73 Neigh | 0.0059838 | 0.0059838 | 0.0059838 | 0.0 | 0.79 Comm | 0.028234 | 0.028234 | 0.028234 | 0.0 | 3.73 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.07 Other | | 0.08072 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 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 : 1094391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094391 -16.624392 -16.624392 9.183874 -1.2376373 1.4406317 27.348628 -16.624392 0 1094400 -16.6244 -16.6244 -2.0212025 2.9375818 -6.254758 -2.7464313 -16.6244 0 1094500 -16.624402 -16.624402 0.18130232 0.60405498 -0.19694398 0.13679597 -16.624402 0 1094600 -16.624402 -16.624402 -0.081599547 -0.31009301 0.11867489 -0.053380523 -16.624402 0 1094700 -16.624402 -16.624402 -0.028748258 0.030124239 -0.066728011 -0.049641003 -16.624402 0 1094800 -16.624402 -16.624402 -0.00024804138 -0.0033394575 0.0008364138 0.0017589196 -16.624402 0 1094900 -16.624402 -16.624402 -8.8588967e-06 -3.292433e-06 4.4085501e-08 -2.3328343e-05 -16.624402 0 1095000 -16.624402 -16.624402 -3.0373463e-07 7.355001e-08 -2.4985997e-07 -7.3489393e-07 -16.624402 0 1095100 -16.624402 -16.624402 -4.2505284e-09 -6.0442704e-09 -2.684017e-09 -4.023298e-09 -16.624402 0 1095143 -16.624402 -16.624402 3.7283503e-10 6.9561526e-10 8.8231967e-10 -4.5942983e-10 -16.624402 0 Loop time of 1.07943 on 1 procs for 752 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 = -16.6243920189 -16.624402283 -16.624402283 Force two-norm initial, final = 0.017058 1.32603e-12 Force max component initial, final = 0.0161594 5.2136e-13 Final line search alpha, max atom move = 1 5.2136e-13 Iterations, force evaluations = 752 1503 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9205 | 0.9205 | 0.9205 | 0.0 | 85.28 Neigh | 0.003865 | 0.003865 | 0.003865 | 0.0 | 0.36 Comm | 0.03993 | 0.03993 | 0.03993 | 0.0 | 3.70 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.02 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.07 Other | | 0.1142 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095143 -16.624728 -16.624728 -3.4227168 0.57954299 -0.69990863 -10.147785 -16.624728 0 1095200 -16.62473 -16.62473 0.011400413 0.016163829 -0.058424697 0.076462107 -16.62473 0 1095300 -16.62473 -16.62473 0.0017842072 0.0019451395 0.0011791521 0.00222833 -16.62473 0 1095400 -16.62473 -16.62473 9.5904639e-05 9.9092145e-05 -0.00033175755 0.00052037932 -16.62473 0 1095500 -16.62473 -16.62473 4.2854029e-08 -5.396137e-06 5.3935793e-06 1.3111978e-07 -16.62473 0 1095600 -16.62473 -16.62473 -2.3185576e-07 -3.18368e-07 -3.0854623e-07 -6.8653035e-08 -16.62473 0 1095700 -16.62473 -16.62473 6.6478653e-09 1.9002771e-08 7.5569609e-09 -6.6161357e-09 -16.62473 0 1095800 -16.62473 -16.62473 3.4719595e-09 3.9532523e-09 2.9119368e-09 3.5506895e-09 -16.62473 0 1095805 -16.62473 -16.62473 -5.8579559e-09 -4.7697346e-09 -6.6839929e-09 -6.1201402e-09 -16.62473 0 Loop time of 0.964176 on 1 procs for 662 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 = -16.6247283899 -16.6247296942 -16.6247296942 Force two-norm initial, final = 0.0062994 6.10346e-12 Force max component initial, final = 0.00599632 3.94949e-12 Final line search alpha, max atom move = 1 3.94949e-12 Iterations, force evaluations = 662 1323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82482 | 0.82482 | 0.82482 | 0.0 | 85.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035641 | 0.035641 | 0.035641 | 0.0 | 3.70 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.07 Other | | 0.1029 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095805 -16.62627 -16.62627 -13.699033 5.1516625 -1.7337652 -44.514997 -16.62627 0 1095900 -16.626298 -16.626298 0.23098904 1.2865676 -0.37675247 -0.21684798 -16.626298 0 1096000 -16.626298 -16.626298 -0.016551394 -0.026472923 -0.17778418 0.15460293 -16.626298 0 1096100 -16.626298 -16.626298 -0.073914453 -0.13850614 -0.077532456 -0.0057047673 -16.626298 0 1096200 -16.626298 -16.626298 0.0049403419 -0.0038321019 0.011796522 0.0068566059 -16.626298 0 1096300 -16.626298 -16.626298 -0.0073021424 -0.0059219829 -0.0041300748 -0.011854369 -16.626298 0 1096400 -16.626298 -16.626298 0.0058279101 0.0085557306 0.0034763864 0.0054516131 -16.626298 0 1096500 -16.626298 -16.626298 -0.0018321607 -0.0035007842 -0.00042285404 -0.0015728438 -16.626298 0 1096511 -16.626298 -16.626298 -2.0447703e-06 -6.4807312e-06 -7.4702747e-05 7.5049167e-05 -16.626298 0 Loop time of 1.22782 on 1 procs for 706 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 = -16.6262698742 -16.6262984481 -16.6262984481 Force two-norm initial, final = 0.0279185 6.42301e-07 Force max component initial, final = 0.0263034 1.1556e-07 Final line search alpha, max atom move = 0.5 5.77798e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0564 | 1.0564 | 1.0564 | 0.0 | 86.04 Neigh | 0.0057731 | 0.0057731 | 0.0057731 | 0.0 | 0.47 Comm | 0.038459 | 0.038459 | 0.038459 | 0.0 | 3.13 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.02 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.06 Other | | 0.1262 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 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 : 1096511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096511 -16.629022 -16.629022 -24.857118 8.6267814 -3.941491 -79.256644 -16.629022 0 1096600 -16.629114 -16.629114 0.21029219 0.21932763 -0.28962019 0.70116912 -16.629114 0 1096700 -16.629114 -16.629114 0.292978 0.3283273 0.37604105 0.17456565 -16.629114 0 1096800 -16.629114 -16.629114 0.067157634 -0.080600161 0.24098111 0.041091952 -16.629114 0 1096900 -16.629114 -16.629114 0.0084892946 0.036415268 0.029039288 -0.039986672 -16.629114 0 1097000 -16.629114 -16.629114 0.02370107 0.033736373 0.023340116 0.01402672 -16.629114 0 1097070 -16.629114 -16.629114 0.0066776465 0.0082404114 0.0037431031 0.008049425 -16.629114 0 Loop time of 1.49671 on 1 procs for 559 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 = -16.6290224271 -16.6291143166 -16.6291143166 Force two-norm initial, final = 0.0496799 7.62084e-06 Force max component initial, final = 0.0468277 4.86789e-06 Final line search alpha, max atom move = 1 4.86789e-06 Iterations, force evaluations = 559 1117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1602 | 1.1602 | 1.1602 | 0.0 | 77.52 Neigh | 0.047337 | 0.047337 | 0.047337 | 0.0 | 3.16 Comm | 0.04479 | 0.04479 | 0.04479 | 0.0 | 2.99 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.01 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.04 Other | | 0.2437 | | | 16.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097070 -16.633016 -16.633016 -35.823068 10.782947 -5.4312793 -112.82087 -16.633016 0 1097100 -16.633193 -16.633193 -6.9609858 -3.8285082 -10.038317 -7.0161326 -16.633193 0 1097200 -16.633206 -16.633206 -0.41167993 0.46884763 -0.46443339 -1.239454 -16.633206 0 1097300 -16.633206 -16.633206 -0.018019554 0.018802545 -0.092011507 0.019150301 -16.633206 0 1097355 -16.633206 -16.633206 0.00022357422 -0.00083952235 0.0012945073 0.00021573771 -16.633206 0 Loop time of 0.533508 on 1 procs for 285 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 = -16.6330158893 -16.6332059999 -16.6332059999 Force two-norm initial, final = 0.0706479 1.10078e-06 Force max component initial, final = 0.0666481 7.64562e-07 Final line search alpha, max atom move = 1 7.64562e-07 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43424 | 0.43424 | 0.43424 | 0.0 | 81.39 Neigh | 0.0086479 | 0.0086479 | 0.0086479 | 0.0 | 1.62 Comm | 0.016361 | 0.016361 | 0.016361 | 0.0 | 3.07 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.05 Other | | 0.07386 | | | 13.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097355 -16.638282 -16.638282 -46.353517 13.387452 -7.257159 -145.19085 -16.638282 0 1097400 -16.63859 -16.63859 -3.029984 0.50091109 -6.0946012 -3.496262 -16.63859 0 1097500 -16.638603 -16.638603 0.18379886 0.60324149 -0.69030759 0.63846268 -16.638603 0 1097600 -16.638603 -16.638603 0.24126802 0.40496446 -0.14325893 0.46209853 -16.638603 0 1097700 -16.638603 -16.638603 0.12774779 -0.0799862 0.31419226 0.1490373 -16.638603 0 1097800 -16.638603 -16.638603 -0.00027586982 0.0015723774 -0.00056662732 -0.0018333595 -16.638603 0 1097900 -16.638603 -16.638603 -2.3432613e-05 0.0010965811 -0.001356728 0.00018984904 -16.638603 0 1098000 -16.638603 -16.638603 -1.8752994e-05 0.00026379289 5.7444821e-05 -0.0003774967 -16.638603 0 1098061 -16.638603 -16.638603 -1.3827286e-07 -8.1856918e-05 -4.5929652e-05 0.00012737175 -16.638603 0 Loop time of 1.38305 on 1 procs for 706 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 = -16.6382816508 -16.6386033087 -16.6386033087 Force two-norm initial, final = 0.090932 1.79834e-07 Force max component initial, final = 0.0857509 7.5227e-08 Final line search alpha, max atom move = 0.5 3.76135e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1405 | 1.1405 | 1.1405 | 0.0 | 82.46 Neigh | 0.011377 | 0.011377 | 0.011377 | 0.0 | 0.82 Comm | 0.045037 | 0.045037 | 0.045037 | 0.0 | 3.26 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.05 Other | | 0.1853 | | | 13.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62843 ave 62843 max 62843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62843 Ave neighs/atom = 541.75 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 : 1098061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098061 -16.64484 -16.64484 -57.205969 14.855212 -9.6081362 -176.86498 -16.64484 0 1098100 -16.645304 -16.645304 -6.8109172 -9.9379707 -4.0644934 -6.4302875 -16.645304 0 1098200 -16.645324 -16.645324 -1.7034265 -4.4894749 1.3429226 -1.9637272 -16.645324 0 1098300 -16.645324 -16.645324 0.0079149756 0.05887606 -0.078796081 0.043664947 -16.645324 0 1098400 -16.645324 -16.645324 -0.080486896 -0.043886153 -0.10666292 -0.090911618 -16.645324 0 1098500 -16.645324 -16.645324 3.3043379e-07 0.00029868419 0.00013337394 -0.00043106683 -16.645324 0 1098503 -16.645324 -16.645324 0.00047198529 -0.00026231512 0.001436726 0.00024154501 -16.645324 0 Loop time of 1.39317 on 1 procs for 442 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 = -16.6448400093 -16.6453244454 -16.6453244454 Force two-norm initial, final = 0.110715 8.77657e-07 Force max component initial, final = 0.104427 8.48018e-07 Final line search alpha, max atom move = 1 8.48018e-07 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1738 | 1.1738 | 1.1738 | 0.0 | 84.25 Neigh | 0.022027 | 0.022027 | 0.022027 | 0.0 | 1.58 Comm | 0.050757 | 0.050757 | 0.050757 | 0.0 | 3.64 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.04 Other | | 0.146 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62851 ave 62851 max 62851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62851 Ave neighs/atom = 541.819 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098503 -16.652687 -16.652687 -67.192998 15.641834 -11.039225 -206.1816 -16.652687 0 1098600 -16.653352 -16.653352 0.12146036 -0.28671749 0.098991686 0.55210688 -16.653352 0 1098700 -16.653353 -16.653353 0.70524299 0.70329612 0.35246832 1.0599645 -16.653353 0 1098800 -16.653353 -16.653353 -0.042832656 0.33302542 -0.13023575 -0.33128764 -16.653353 0 1098900 -16.653353 -16.653353 -0.039291569 -0.13836033 0.035127929 -0.014642306 -16.653353 0 1099000 -16.653353 -16.653353 0.0038084686 0.011696102 0.015085339 -0.015356035 -16.653353 0 1099100 -16.653353 -16.653353 0.0011397463 -0.0021627603 0.0019350887 0.0036469106 -16.653353 0 1099200 -16.653353 -16.653353 -0.001284434 -0.0020045798 0.00023868209 -0.0020874043 -16.653353 0 1099237 -16.653353 -16.653353 -0.00018515951 0.0001531803 -0.00019314624 -0.00051551257 -16.653353 0 Loop time of 2.11004 on 1 procs for 734 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6526865856 -16.6533533908 -16.6533533908 Force two-norm initial, final = 0.128988 3.56988e-07 Force max component initial, final = 0.121692 3.04271e-07 Final line search alpha, max atom move = 1 3.04271e-07 Iterations, force evaluations = 734 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.755 | 1.755 | 1.755 | 0.0 | 83.17 Neigh | 0.048345 | 0.048345 | 0.048345 | 0.0 | 2.29 Comm | 0.079473 | 0.079473 | 0.079473 | 0.0 | 3.77 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.04 Other | | 0.2262 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62899 ave 62899 max 62899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62899 Ave neighs/atom = 542.233 Neighbor list builds = 17 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 : 1099237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099237 -16.661725 -16.661725 -74.728199 15.062847 -11.896314 -227.35113 -16.661725 0 1099300 -16.66255 -16.66255 22.223896 3.3242796 39.160957 24.186452 -16.66255 0 1099400 -16.66257 -16.66257 -0.84931729 -1.1335906 -0.53762114 -0.87674013 -16.66257 0 1099500 -16.66257 -16.66257 0.00054463513 -0.00042130093 0.0039975929 -0.0019423866 -16.66257 0 1099600 -16.66257 -16.66257 -7.559656e-05 -9.0518613e-05 -9.7001905e-06 -0.00012657088 -16.66257 0 1099700 -16.66257 -16.66257 -1.7735158e-05 -3.6530416e-05 -3.7124139e-06 -1.2962643e-05 -16.66257 0 1099800 -16.66257 -16.66257 -2.403636e-06 -6.6519252e-06 -7.5183579e-07 1.9285285e-07 -16.66257 0 1099900 -16.66257 -16.66257 -5.8264634e-09 -1.1830864e-08 -2.7329279e-09 -2.9155987e-09 -16.66257 0 1099903 -16.66257 -16.66257 3.7151563e-09 -1.0608078e-09 1.0760002e-08 1.4462743e-09 -16.66257 0 Loop time of 1.85424 on 1 procs for 666 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6617247339 -16.6625697598 -16.6625697598 Force two-norm initial, final = 0.142379 7.67744e-12 Force max component initial, final = 0.134131 6.34552e-12 Final line search alpha, max atom move = 1 6.34552e-12 Iterations, force evaluations = 666 1331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5621 | 1.5621 | 1.5621 | 0.0 | 84.24 Neigh | 0.016152 | 0.016152 | 0.016152 | 0.0 | 0.87 Comm | 0.06185 | 0.06185 | 0.06185 | 0.0 | 3.34 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.04 Other | | 0.2131 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62947 ave 62947 max 62947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62947 Ave neighs/atom = 542.647 Neighbor list builds = 11 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 : 1099903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099903 -16.671711 -16.671711 -79.640945 13.932757 -11.521958 -241.33363 -16.671711 0 1100000 -16.672683 -16.672683 1.5761316 -0.28271488 2.6197658 2.3913438 -16.672683 0 1100100 -16.672685 -16.672685 -0.014164221 -0.04205342 -0.02518608 0.024746837 -16.672685 0 1100200 -16.672685 -16.672685 -0.037589034 0.018038406 -0.019983046 -0.11082246 -16.672685 0 1100258 -16.672685 -16.672685 6.2864129e-07 -3.2260294e-05 8.0165651e-05 -4.6019433e-05 -16.672685 0 Loop time of 0.816454 on 1 procs for 355 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.67171109 -16.6726851306 -16.6726851306 Force two-norm initial, final = 0.151236 3.07749e-07 Force max component initial, final = 0.142314 6.24752e-08 Final line search alpha, max atom move = 0.5 3.12376e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67154 | 0.67154 | 0.67154 | 0.0 | 82.25 Neigh | 0.024167 | 0.024167 | 0.024167 | 0.0 | 2.96 Comm | 0.04179 | 0.04179 | 0.04179 | 0.0 | 5.12 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.05 Other | | 0.07844 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100258 -16.682111 -16.682111 -81.606449 9.286393 -10.159237 -243.9465 -16.682111 0 1100300 -16.683074 -16.683074 5.0666443 -0.95371778 9.1174191 7.0362314 -16.683074 0 1100400 -16.683121 -16.683121 0.049108173 -0.15686906 0.1671954 0.13699818 -16.683121 0 1100500 -16.683121 -16.683121 -0.0090752424 -0.10174602 0.11031443 -0.035794139 -16.683121 0 1100600 -16.683121 -16.683121 0.033034643 -0.11417238 0.21380937 -0.0005330636 -16.683121 0 1100700 -16.683121 -16.683121 0.0023294742 0.0034164562 0.0012232785 0.0023486879 -16.683121 0 1100800 -16.683121 -16.683121 1.151239e-05 1.0133645e-05 1.2804138e-05 1.1599386e-05 -16.683121 0 1100833 -16.683121 -16.683121 2.7770148e-07 5.5620121e-07 4.4837047e-08 2.3206619e-07 -16.683121 0 Loop time of 1.52241 on 1 procs for 575 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 = -16.6821107856 -16.6831208706 -16.6831208706 Force two-norm initial, final = 0.152801 9.14032e-10 Force max component initial, final = 0.143786 3.27637e-10 Final line search alpha, max atom move = 0.5 1.63819e-10 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2944 | 1.2944 | 1.2944 | 0.0 | 85.02 Neigh | 0.026654 | 0.026654 | 0.026654 | 0.0 | 1.75 Comm | 0.041674 | 0.041674 | 0.041674 | 0.0 | 2.74 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.05 Other | | 0.1588 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100833 -16.692035 -16.692035 -75.165137 4.4401028 -5.9671898 -223.96832 -16.692035 0 1100900 -16.692876 -16.692876 4.6816694 2.8474597 3.3986474 7.798901 -16.692876 0 1101000 -16.692899 -16.692899 -0.74317304 -1.5841578 0.65818465 -1.303546 -16.692899 0 1101100 -16.692899 -16.692899 -0.24557536 0.2729835 -0.9143348 -0.095374773 -16.692899 0 1101200 -16.692899 -16.692899 -0.0053263852 0.0015985309 -0.011814885 -0.0057628011 -16.692899 0 1101300 -16.692899 -16.692899 -1.3283882e-06 -1.236289e-06 -1.1806026e-06 -1.5682731e-06 -16.692899 0 1101324 -16.692899 -16.692899 -5.042219e-07 -6.0597408e-07 -7.4041459e-07 -1.6627704e-07 -16.692899 0 Loop time of 1.49872 on 1 procs for 491 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 = -16.6920354628 -16.6928992427 -16.6928992427 Force two-norm initial, final = 0.140386 6.10632e-10 Force max component initial, final = 0.131948 4.3604e-10 Final line search alpha, max atom move = 1 4.3604e-10 Iterations, force evaluations = 491 981 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2361 | 1.2361 | 1.2361 | 0.0 | 82.48 Neigh | 0.046161 | 0.046161 | 0.046161 | 0.0 | 3.08 Comm | 0.075285 | 0.075285 | 0.075285 | 0.0 | 5.02 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.04 Other | | 0.1404 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63106 ave 63106 max 63106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63106 Ave neighs/atom = 544.017 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1101324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101324 -16.700118 -16.700118 -61.018722 -3.468116 -1.60151 -177.98654 -16.700118 0 1101400 -16.700655 -16.700655 -7.9817823 -6.1238521 -6.8558513 -10.965643 -16.700655 0 1101500 -16.700658 -16.700658 -0.020679285 0.10201899 0.0029411054 -0.16699795 -16.700658 0 1101600 -16.700658 -16.700658 0.0021453384 0.012011357 -0.010262178 0.0046868365 -16.700658 0 1101614 -16.700658 -16.700658 0.0054513095 0.0045238479 0.005102812 0.0067272686 -16.700658 0 Loop time of 0.76802 on 1 procs for 290 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 = -16.7001179121 -16.7006577237 -16.7006577237 Force two-norm initial, final = 0.111604 5.78579e-06 Force max component initial, final = 0.104814 3.96188e-06 Final line search alpha, max atom move = 1 3.96188e-06 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62565 | 0.62565 | 0.62565 | 0.0 | 81.46 Neigh | 0.040124 | 0.040124 | 0.040124 | 0.0 | 5.22 Comm | 0.018433 | 0.018433 | 0.018433 | 0.0 | 2.40 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.05 Other | | 0.08338 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 Neighbor list builds = 19 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 : 1101614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101614 -16.704775 -16.704775 -34.912872 -12.07604 6.9281512 -99.590728 -16.704775 0 1101700 -16.70494 -16.70494 -0.72454253 -0.99080283 -0.31397261 -0.86885215 -16.70494 0 1101800 -16.70494 -16.70494 0.012860564 -0.050406641 0.12155025 -0.032561913 -16.70494 0 1101900 -16.70494 -16.70494 0.053014806 0.02092776 0.036535273 0.10158139 -16.70494 0 1102000 -16.70494 -16.70494 -5.4917982e-07 -2.7745118e-05 -1.7515913e-05 4.3613491e-05 -16.70494 0 1102010 -16.70494 -16.70494 -9.6514245e-06 -0.00026704661 0.00027434056 -3.6248227e-05 -16.70494 0 Loop time of 0.802529 on 1 procs for 396 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7047750319 -16.7049398414 -16.7049398414 Force two-norm initial, final = 0.0630206 3.03182e-07 Force max component initial, final = 0.0586286 1.61472e-07 Final line search alpha, max atom move = 0.5 8.07359e-08 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65883 | 0.65883 | 0.65883 | 0.0 | 82.09 Neigh | 0.010545 | 0.010545 | 0.010545 | 0.0 | 1.31 Comm | 0.022968 | 0.022968 | 0.022968 | 0.0 | 2.86 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.05 Other | | 0.1097 | | | 13.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63202 ave 63202 max 63202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63202 Ave neighs/atom = 544.845 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 : 1102010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102010 -16.704902 -16.704902 -0.49248992 -20.253416 17.276943 1.4990027 -16.704902 0 1102100 -16.704903 -16.704903 0.0016744984 0.0014174574 0.0021480245 0.0014580132 -16.704903 0 1102200 -16.704903 -16.704903 8.6032214e-07 1.1181787e-06 1.2681373e-08 1.4501063e-06 -16.704903 0 1102300 -16.704903 -16.704903 4.7008091e-10 6.7534144e-09 6.7190283e-09 -1.20622e-08 -16.704903 0 1102302 -16.704903 -16.704903 -6.6418895e-08 -2.22964e-08 -1.2527559e-07 -5.1684694e-08 -16.704903 0 Loop time of 0.74415 on 1 procs for 292 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7049019415 -16.7049026971 -16.7049026971 Force two-norm initial, final = 0.0156976 8.13164e-11 Force max component initial, final = 0.011921 7.37316e-11 Final line search alpha, max atom move = 1 7.37316e-11 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62561 | 0.62561 | 0.62561 | 0.0 | 84.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03714 | 0.03714 | 0.03714 | 0.0 | 4.99 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.04 Other | | 0.08103 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 1102302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102302 -16.700688 -16.700688 33.186988 -28.233421 26.303611 101.49078 -16.700688 0 1102400 -16.700849 -16.700849 -0.03038092 -0.037791353 -0.046603632 -0.0067477755 -16.700849 0 1102500 -16.700849 -16.700849 -0.0076535548 -0.0045313631 -0.0089930996 -0.0094362018 -16.700849 0 1102600 -16.700849 -16.700849 -7.350713e-06 -1.511427e-05 -4.2622399e-06 -2.6756296e-06 -16.700849 0 1102700 -16.700849 -16.700849 -1.5636732e-06 -6.4122472e-06 -2.7476482e-07 1.9959923e-06 -16.700849 0 1102800 -16.700849 -16.700849 -1.0008763e-06 -3.163037e-06 4.8726925e-07 -3.2686122e-07 -16.700849 0 1102843 -16.700849 -16.700849 1.9218506e-07 -2.3158327e-07 -3.8764845e-07 1.1957869e-06 -16.700849 0 Loop time of 1.34545 on 1 procs for 541 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 = -16.7006881265 -16.7008489768 -16.7008489768 Force two-norm initial, final = 0.0677092 7.89542e-10 Force max component initial, final = 0.0597366 7.03794e-10 Final line search alpha, max atom move = 1 7.03794e-10 Iterations, force evaluations = 541 1081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1339 | 1.1339 | 1.1339 | 0.0 | 84.28 Neigh | 0.029777 | 0.029777 | 0.029777 | 0.0 | 2.21 Comm | 0.067611 | 0.067611 | 0.067611 | 0.0 | 5.03 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.05 Other | | 0.1133 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 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 : 1102843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102843 -16.69351 -16.69351 60.690379 -29.487025 31.872172 179.68599 -16.69351 0 1102900 -16.693971 -16.693971 4.046183 7.1946572 4.1265548 0.81733708 -16.693971 0 1103000 -16.69398 -16.69398 -0.80217488 2.2000672 -0.16121744 -4.4453744 -16.69398 0 1103100 -16.693982 -16.693982 0.045204495 0.43129308 0.35911274 -0.65479234 -16.693982 0 1103200 -16.693982 -16.693982 -0.0042143403 0.11883875 -0.13405627 0.0025744981 -16.693982 0 1103247 -16.693982 -16.693982 -0.0029275914 -0.0022710229 -0.0031209011 -0.0033908502 -16.693982 0 Loop time of 1.34622 on 1 procs for 404 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 = -16.6935103952 -16.6939817669 -16.6939817669 Force two-norm initial, final = 0.115592 3.14015e-06 Force max component initial, final = 0.105778 1.996e-06 Final line search alpha, max atom move = 1 1.996e-06 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0904 | 1.0904 | 1.0904 | 0.0 | 81.00 Neigh | 0.029612 | 0.029612 | 0.029612 | 0.0 | 2.20 Comm | 0.041035 | 0.041035 | 0.041035 | 0.0 | 3.05 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.04 Other | | 0.1846 | | | 13.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 Neighbor list builds = 16 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 : 1103247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103247 -16.685068 -16.685068 74.368387 -32.462854 34.396972 221.17104 -16.685068 0 1103300 -16.685736 -16.685736 16.831789 5.1877342 8.3106838 36.996948 -16.685736 0 1103400 -16.685752 -16.685752 0.52042025 0.52387037 -0.23917775 1.2765681 -16.685752 0 1103500 -16.685752 -16.685752 0.27885403 0.11949131 0.20414176 0.51292903 -16.685752 0 1103600 -16.685752 -16.685752 0.025586724 -0.30718983 0.50547733 -0.12152733 -16.685752 0 1103700 -16.685752 -16.685752 -0.00015502844 -0.001402824 0.0020040763 -0.0010663376 -16.685752 0 1103800 -16.685752 -16.685752 -0.0015520642 -0.0067717333 0.0015759557 0.00053958513 -16.685752 0 1103842 -16.685752 -16.685752 8.1263478e-05 0.0013308405 0.00090090634 -0.0019879564 -16.685752 0 Loop time of 1.75547 on 1 procs for 595 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.685067518 -16.6857519253 -16.6857519253 Force two-norm initial, final = 0.141424 1.65756e-06 Force max component initial, final = 0.130237 1.17054e-06 Final line search alpha, max atom move = 1 1.17054e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4446 | 1.4446 | 1.4446 | 0.0 | 82.29 Neigh | 0.058769 | 0.058769 | 0.058769 | 0.0 | 3.35 Comm | 0.063776 | 0.063776 | 0.063776 | 0.0 | 3.63 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.04 Other | | 0.1875 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1103842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103842 -16.691507 -16.691507 -49.929977 -10.297131 4.5047361 -143.99754 -16.691507 0 1103900 -16.691839 -16.691839 -3.0061987 -13.613068 1.4943701 3.1001017 -16.691839 0 1104000 -16.691845 -16.691845 0.12568449 0.51369515 -0.076193772 -0.060447924 -16.691845 0 1104100 -16.691845 -16.691845 0.23357279 0.0021674413 0.17234181 0.52620911 -16.691845 0 1104200 -16.691845 -16.691845 0.042289974 -0.076719245 -0.00048128152 0.20407045 -16.691845 0 1104263 -16.691845 -16.691845 -6.3145238e-05 0.00013565757 -8.0320799e-07 -0.00032429007 -16.691845 0 Loop time of 1.24931 on 1 procs for 421 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 = -16.6915072954 -16.6918449101 -16.6918449101 Force two-norm initial, final = 0.0904121 8.17951e-07 Force max component initial, final = 0.0848234 1.91034e-07 Final line search alpha, max atom move = 0.5 9.55172e-08 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0548 | 1.0548 | 1.0548 | 0.0 | 84.43 Neigh | 0.01826 | 0.01826 | 0.01826 | 0.0 | 1.46 Comm | 0.023831 | 0.023831 | 0.023831 | 0.0 | 1.91 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.03 Other | | 0.152 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 1104263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104263 -16.683121 -16.683121 73.672676 -34.772044 38.471826 217.31825 -16.683121 0 1104300 -16.683745 -16.683745 2.7936475 -1.0397572 1.0848072 8.3358924 -16.683745 0 1104400 -16.683778 -16.683778 -0.70079977 -0.39414504 -1.0100637 -0.69819052 -16.683778 0 1104500 -16.683778 -16.683778 -0.0099086043 -0.028718629 0.012978924 -0.013986108 -16.683778 0 1104600 -16.683778 -16.683778 -0.0023730735 -0.0029737338 -0.0013677491 -0.0027777375 -16.683778 0 1104700 -16.683778 -16.683778 -8.7447425e-07 -1.4561421e-07 -1.6150163e-06 -8.6279225e-07 -16.683778 0 1104800 -16.683778 -16.683778 -1.3664377e-07 2.1120214e-09 -2.6971154e-07 -1.4233179e-07 -16.683778 0 1104804 -16.683778 -16.683778 -3.8889849e-08 -1.0599989e-07 3.1707337e-08 -4.2376997e-08 -16.683778 0 Loop time of 1.69124 on 1 procs for 541 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 = -16.6831210552 -16.6837780024 -16.6837780024 Force two-norm initial, final = 0.139575 7.12204e-11 Force max component initial, final = 0.12798 6.24543e-11 Final line search alpha, max atom move = 1 6.24543e-11 Iterations, force evaluations = 541 1081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.444 | 1.444 | 1.444 | 0.0 | 85.38 Neigh | 0.029122 | 0.029122 | 0.029122 | 0.0 | 1.72 Comm | 0.047293 | 0.047293 | 0.047293 | 0.0 | 2.80 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.04 Other | | 0.17 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 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 : 1104804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104804 -16.675442 -16.675442 72.607687 -30.49407 34.115558 214.20157 -16.675442 0 1104900 -16.676048 -16.676048 -0.479874 4.1643861 1.403114 -7.0071221 -16.676048 0 1105000 -16.676057 -16.676057 -0.14233487 0.24128641 3.1394165 -3.8077075 -16.676057 0 1105100 -16.676058 -16.676058 0.57777728 0.97964591 -0.14160129 0.89528721 -16.676058 0 1105200 -16.676058 -16.676058 -0.010228681 0.045385476 -0.031348378 -0.044723142 -16.676058 0 1105300 -16.676058 -16.676058 -0.0011304045 -0.00044383433 -0.0014048577 -0.0015425215 -16.676058 0 1105400 -16.676058 -16.676058 -6.8191646e-07 -3.1874132e-07 -2.2396437e-06 5.1263564e-07 -16.676058 0 1105500 -16.676058 -16.676058 -4.0275373e-09 1.7943387e-09 -2.7313411e-08 1.343646e-08 -16.676058 0 1105543 -16.676058 -16.676058 2.1811753e-10 -1.4310565e-09 1.9308164e-09 1.5459273e-10 -16.676058 0 Loop time of 2.26853 on 1 procs for 739 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 = -16.6754419777 -16.676058238 -16.676058238 Force two-norm initial, final = 0.136602 2.62744e-12 Force max component initial, final = 0.126189 1.1378e-12 Final line search alpha, max atom move = 1 1.1378e-12 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.838 | 1.838 | 1.838 | 0.0 | 81.02 Neigh | 0.04162 | 0.04162 | 0.04162 | 0.0 | 1.83 Comm | 0.10323 | 0.10323 | 0.10323 | 0.0 | 4.55 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.04 Other | | 0.2845 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 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 : 1105543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105543 -16.668728 -16.668728 63.351632 -27.397662 28.913165 188.53939 -16.668728 0 1105600 -16.669203 -16.669203 1.9875894 1.7071041 2.2170691 2.0385951 -16.669203 0 1105700 -16.669214 -16.669214 0.0050135964 0.083571438 -0.090283578 0.02175293 -16.669214 0 1105800 -16.669214 -16.669214 0.01056377 -0.0099117039 -0.015623132 0.057226146 -16.669214 0 1105900 -16.669214 -16.669214 0.00018327929 0.0034400757 -0.0016387232 -0.0012515146 -16.669214 0 1105906 -16.669214 -16.669214 0.0031013863 0.0047024295 0.0018386037 0.0027631258 -16.669214 0 Loop time of 1.16736 on 1 procs for 363 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 = -16.6687282155 -16.6692143335 -16.6692143335 Force two-norm initial, final = 0.120281 6.54232e-06 Force max component initial, final = 0.11111 2.77234e-06 Final line search alpha, max atom move = 1 2.77234e-06 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98825 | 0.98825 | 0.98825 | 0.0 | 84.66 Neigh | 0.052229 | 0.052229 | 0.052229 | 0.0 | 4.47 Comm | 0.022159 | 0.022159 | 0.022159 | 0.0 | 1.90 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.03 Other | | 0.1042 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63018 ave 63018 max 63018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63018 Ave neighs/atom = 543.259 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 : 1105906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105906 -16.66319 -16.66319 53.302926 -21.038542 23.344426 157.60289 -16.66319 0 1106000 -16.66353 -16.66353 0.60996714 0.34432317 0.89523107 0.59034719 -16.66353 0 1106100 -16.66353 -16.66353 -0.0010173896 0.002758859 0.00023052357 -0.0060415513 -16.66353 0 1106200 -16.66353 -16.66353 -0.010182564 -0.01082213 -0.012843387 -0.0068821749 -16.66353 0 1106261 -16.66353 -16.66353 1.155124e-05 6.1303675e-05 -4.6772843e-05 2.0122889e-05 -16.66353 0 Loop time of 1.16035 on 1 procs for 355 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 = -16.6631902504 -16.6635303306 -16.6635303306 Force two-norm initial, final = 0.100256 2.90721e-07 Force max component initial, final = 0.0929084 5.58982e-08 Final line search alpha, max atom move = 0.5 2.79491e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88207 | 0.88207 | 0.88207 | 0.0 | 76.02 Neigh | 0.031493 | 0.031493 | 0.031493 | 0.0 | 2.71 Comm | 0.070091 | 0.070091 | 0.070091 | 0.0 | 6.04 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.03 Other | | 0.1762 | | | 15.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 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 : 1106261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106261 -16.658931 -16.658931 40.518146 -17.285074 17.321031 121.51848 -16.658931 0 1106300 -16.659128 -16.659128 -1.5392947 1.7166809 -7.0787179 0.74415295 -16.659128 0 1106400 -16.659135 -16.659135 -0.045657617 -0.22116901 0.081993931 0.002202226 -16.659135 0 1106500 -16.659135 -16.659135 -0.068985992 0.090376342 -0.14617497 -0.15115935 -16.659135 0 1106600 -16.659135 -16.659135 -0.095841752 0.056013346 0.012028236 -0.35556684 -16.659135 0 1106700 -16.659135 -16.659135 -0.013247841 -0.0087397618 -0.020604029 -0.010399733 -16.659135 0 1106800 -16.659135 -16.659135 -5.1506649e-05 -0.00051229324 0.00030332852 5.4444763e-05 -16.659135 0 1106900 -16.659135 -16.659135 1.1061942e-06 4.5967042e-06 -5.5372199e-06 4.2590982e-06 -16.659135 0 1106974 -16.659135 -16.659135 -2.3886101e-08 -2.8078019e-08 -3.5986103e-08 -7.5941807e-09 -16.659135 0 Loop time of 1.43817 on 1 procs for 713 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 = -16.6589309058 -16.6591350765 -16.6591350765 Force two-norm initial, final = 0.0772995 2.55534e-10 Force max component initial, final = 0.0716561 6.08323e-11 Final line search alpha, max atom move = 0.5 3.04162e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1925 | 1.1925 | 1.1925 | 0.0 | 82.91 Neigh | 0.036461 | 0.036461 | 0.036461 | 0.0 | 2.54 Comm | 0.040437 | 0.040437 | 0.040437 | 0.0 | 2.81 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.01 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.05 Other | | 0.1679 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 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 : 1106974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106974 -16.655989 -16.655989 27.926841 -12.859371 12.035932 84.603963 -16.655989 0 1107000 -16.656079 -16.656079 1.9752235 10.918555 11.101752 -16.094636 -16.656079 0 1107100 -16.656088 -16.656088 -0.049084682 -0.20200459 -0.25531645 0.310067 -16.656088 0 1107200 -16.656088 -16.656088 -0.00024070615 0.00031034961 0.00013382253 -0.0011662906 -16.656088 0 1107300 -16.656088 -16.656088 -1.4693e-05 -5.892971e-06 -7.6516039e-06 -3.0534425e-05 -16.656088 0 1107329 -16.656088 -16.656088 -9.1696181e-08 2.9881162e-07 6.3770752e-08 -6.3767091e-07 -16.656088 0 Loop time of 1.05574 on 1 procs for 355 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 = -16.6559893843 -16.6560884027 -16.6560884027 Force two-norm initial, final = 0.0538203 3.0434e-09 Force max component initial, final = 0.0498994 8.05031e-10 Final line search alpha, max atom move = 0.5 4.02516e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90844 | 0.90844 | 0.90844 | 0.0 | 86.05 Neigh | 0.010689 | 0.010689 | 0.010689 | 0.0 | 1.01 Comm | 0.033215 | 0.033215 | 0.033215 | 0.0 | 3.15 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.04 Other | | 0.1029 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 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 : 1107329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107329 -16.654383 -16.654383 15.509402 -5.3404674 6.2065342 45.662139 -16.654383 0 1107400 -16.654413 -16.654413 -0.12665323 -0.9670116 1.0168996 -0.42984774 -16.654413 0 1107500 -16.654413 -16.654413 -0.00029064214 3.5796425e-05 -0.00088993743 -1.7785417e-05 -16.654413 0 1107600 -16.654413 -16.654413 -1.1582318e-05 2.9426264e-05 -1.552759e-05 -4.8645629e-05 -16.654413 0 1107670 -16.654413 -16.654413 -2.3797917e-05 -1.8742804e-05 -3.323492e-05 -1.9416026e-05 -16.654413 0 Loop time of 0.925746 on 1 procs for 341 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 = -16.6543825605 -16.654412628 -16.654412628 Force two-norm initial, final = 0.0289546 2.54406e-08 Force max component initial, final = 0.0269357 1.96065e-08 Final line search alpha, max atom move = 1 1.96065e-08 Iterations, force evaluations = 341 681 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80574 | 0.80574 | 0.80574 | 0.0 | 87.04 Neigh | 0.0038512 | 0.0038512 | 0.0038512 | 0.0 | 0.42 Comm | 0.032893 | 0.032893 | 0.032893 | 0.0 | 3.55 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.04 Other | | 0.08281 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107670 -16.654105 -16.654105 2.6095742 -1.8540983 1.1435389 8.5392822 -16.654105 0 1107700 -16.654106 -16.654106 0.39454158 0.84471373 -0.03859332 0.37750434 -16.654106 0 1107800 -16.654106 -16.654106 0.0036113227 0.0069702012 0.0050990598 -0.0012352928 -16.654106 0 1107900 -16.654106 -16.654106 0.0022892696 0.00032526909 0.0027802179 0.0037623217 -16.654106 0 1108000 -16.654106 -16.654106 0.00010188328 7.4154028e-05 -6.4981304e-07 0.00023214561 -16.654106 0 1108033 -16.654106 -16.654106 -2.3051137e-08 1.2912147e-07 -6.6902743e-09 -1.9158461e-07 -16.654106 0 Loop time of 0.824181 on 1 procs for 363 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6541053886 -16.6541064547 -16.6541064547 Force two-norm initial, final = 0.00549065 5.29487e-09 Force max component initial, final = 0.00503767 1.01141e-09 Final line search alpha, max atom move = 0.5 5.05704e-10 Iterations, force evaluations = 363 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69038 | 0.69038 | 0.69038 | 0.0 | 83.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045236 | 0.045236 | 0.045236 | 0.0 | 5.49 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.05 Other | | 0.08804 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 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 : 1108033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108033 -16.65516 -16.65516 -9.769404 3.7531926 -4.0572533 -29.004151 -16.65516 0 1108100 -16.655171 -16.655171 -0.33177514 -1.4137244 -0.17555456 0.59395353 -16.655171 0 1108200 -16.655171 -16.655171 0.036477476 0.042286188 0.035764713 0.031381526 -16.655171 0 1108264 -16.655171 -16.655171 0.00031193609 0.010020474 0.0019729916 -0.011057658 -16.655171 0 Loop time of 0.754808 on 1 procs for 231 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 = -16.655159733 -16.6551714496 -16.6551714496 Force two-norm initial, final = 0.0183336 1.01488e-05 Force max component initial, final = 0.017111 6.52348e-06 Final line search alpha, max atom move = 1 6.52348e-06 Iterations, force evaluations = 231 462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56979 | 0.56979 | 0.56979 | 0.0 | 75.49 Neigh | 0.0046422 | 0.0046422 | 0.0046422 | 0.0 | 0.62 Comm | 0.058904 | 0.058904 | 0.058904 | 0.0 | 7.80 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.03 Other | | 0.1211 | | | 16.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108264 -16.657542 -16.657542 -20.386055 10.586717 -8.6670131 -63.077869 -16.657542 0 1108300 -16.657599 -16.657599 0.17897392 6.2680126 -2.8820931 -2.8489978 -16.657599 0 1108400 -16.657602 -16.657602 -0.066659318 -0.072669003 -0.15469619 0.027387236 -16.657602 0 1108500 -16.657602 -16.657602 0.0017661896 -0.0012897214 0.0025699031 0.0040183873 -16.657602 0 1108541 -16.657602 -16.657602 0.00027855851 -1.7811888e-05 -0.00010331295 0.00095680037 -16.657602 0 Loop time of 0.610419 on 1 procs for 277 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 = -16.6575423732 -16.6576018821 -16.6576018821 Force two-norm initial, final = 0.0402106 7.47755e-07 Force max component initial, final = 0.0372107 5.64438e-07 Final line search alpha, max atom move = 1 5.64438e-07 Iterations, force evaluations = 277 553 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50903 | 0.50903 | 0.50903 | 0.0 | 83.39 Neigh | 0.0048931 | 0.0048931 | 0.0048931 | 0.0 | 0.80 Comm | 0.042976 | 0.042976 | 0.042976 | 0.0 | 7.04 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.05 Other | | 0.05311 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108541 -16.661244 -16.661244 -32.328589 13.548241 -13.47178 -97.062229 -16.661244 0 1108600 -16.661385 -16.661385 -1.7352574 -1.5824594 0.66068865 -4.2840016 -16.661385 0 1108700 -16.661387 -16.661387 0.052801828 -0.058258863 0.15114629 0.065518053 -16.661387 0 1108800 -16.661387 -16.661387 0.00094537513 -0.0011745228 0.0039253777 8.5270514e-05 -16.661387 0 1108884 -16.661387 -16.661387 0.00014220748 9.6004588e-05 0.0001676467 0.00016297115 -16.661387 0 Loop time of 0.82084 on 1 procs for 343 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6612435852 -16.661386935 -16.661386935 Force two-norm initial, final = 0.0616521 2.90083e-07 Force max component initial, final = 0.0572519 9.88692e-08 Final line search alpha, max atom move = 1 9.88692e-08 Iterations, force evaluations = 343 685 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66154 | 0.66154 | 0.66154 | 0.0 | 80.59 Neigh | 0.011 | 0.011 | 0.011 | 0.0 | 1.34 Comm | 0.035068 | 0.035068 | 0.035068 | 0.0 | 4.27 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.05 Other | | 0.1127 | | | 13.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62978 ave 62978 max 62978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62978 Ave neighs/atom = 542.914 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 : 1108884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108884 -16.666241 -16.666241 -42.641419 17.421237 -17.714986 -127.63051 -16.666241 0 1108900 -16.66646 -16.66646 0.3957265 7.2954861 -3.5695032 -2.5388034 -16.66646 0 1109000 -16.666496 -16.666496 0.0091108858 0.072641992 -0.029421645 -0.015887689 -16.666496 0 1109100 -16.666496 -16.666496 0.00053937065 -0.0047416427 0.0031214587 0.0032382959 -16.666496 0 1109200 -16.666496 -16.666496 3.2654586e-06 2.1478008e-05 -3.0824501e-05 1.9142869e-05 -16.666496 0 1109239 -16.666496 -16.666496 -5.1838287e-09 3.877145e-08 -1.4072039e-07 8.6397456e-08 -16.666496 0 Loop time of 1.23895 on 1 procs for 355 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 = -16.6662410771 -16.6664962502 -16.6664962502 Force two-norm initial, final = 0.0811123 9.74165e-09 Force max component initial, final = 0.0752684 2.32534e-09 Final line search alpha, max atom move = 0.5 1.16267e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0045 | 1.0045 | 1.0045 | 0.0 | 81.08 Neigh | 0.030326 | 0.030326 | 0.030326 | 0.0 | 2.45 Comm | 0.039227 | 0.039227 | 0.039227 | 0.0 | 3.17 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.01 Modify | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.03 Other | | 0.1643 | | | 13.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109239 -16.672456 -16.672456 -52.007047 21.688927 -22.220003 -155.49006 -16.672456 0 1109300 -16.672834 -16.672834 -2.7446326 0.28273152 -4.2276761 -4.2889533 -16.672834 0 1109400 -16.67284 -16.67284 -0.21137433 0.49659838 -0.43143848 -0.69928288 -16.67284 0 1109500 -16.672841 -16.672841 0.34424794 0.5495269 0.21977967 0.26343725 -16.672841 0 1109600 -16.672841 -16.672841 0.40681762 -0.1653186 0.63840925 0.7473622 -16.672841 0 1109700 -16.672841 -16.672841 0.00047904003 0.00041708613 0.00014266067 0.00087737328 -16.672841 0 1109800 -16.672841 -16.672841 8.2476396e-05 9.6599027e-05 0.00013962705 1.1203109e-05 -16.672841 0 1109900 -16.672841 -16.672841 1.2455157e-05 1.2628702e-05 1.3376191e-05 1.1360577e-05 -16.672841 0 1110000 -16.672841 -16.672841 7.308036e-08 1.2135907e-07 6.3382021e-08 3.4499987e-08 -16.672841 0 1110070 -16.672841 -16.672841 1.9438281e-07 2.2742064e-07 1.5451499e-07 2.0121279e-07 -16.672841 0 Loop time of 2.31226 on 1 procs for 831 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 = -16.6724556571 -16.6728406129 -16.6728406129 Force two-norm initial, final = 0.0989125 2.03119e-10 Force max component initial, final = 0.0916756 1.34037e-10 Final line search alpha, max atom move = 1 1.34037e-10 Iterations, force evaluations = 831 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9579 | 1.9579 | 1.9579 | 0.0 | 84.67 Neigh | 0.01131 | 0.01131 | 0.01131 | 0.0 | 0.49 Comm | 0.08335 | 0.08335 | 0.08335 | 0.0 | 3.60 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.04 Other | | 0.2586 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62994 ave 62994 max 62994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62994 Ave neighs/atom = 543.052 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 : 1110070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110070 -16.679705 -16.679705 -59.386998 25.9679 -27.142575 -176.98632 -16.679705 0 1110100 -16.680182 -16.680182 9.6694773 1.6774606 1.81079 25.520181 -16.680182 0 1110200 -16.680213 -16.680213 0.43370465 -0.34772453 0.03299481 1.6158437 -16.680213 0 1110300 -16.680214 -16.680214 0.15866273 0.19997073 0.53251555 -0.25649809 -16.680214 0 1110400 -16.680214 -16.680214 -0.089039828 -0.11424008 -0.2598266 0.1069472 -16.680214 0 1110500 -16.680214 -16.680214 0.029197611 0.065514141 -0.00043557262 0.022514266 -16.680214 0 1110600 -16.680214 -16.680214 4.4736813e-06 2.2040945e-05 -6.2235782e-05 5.3615881e-05 -16.680214 0 1110700 -16.680214 -16.680214 1.2492001e-08 -6.7918335e-08 2.9082279e-08 7.6312059e-08 -16.680214 0 1110800 -16.680214 -16.680214 5.5364274e-09 6.8689444e-09 6.0427154e-09 3.6976225e-09 -16.680214 0 1110870 -16.680214 -16.680214 1.2208641e-09 1.0498699e-09 1.0359927e-09 1.5767296e-09 -16.680214 0 Loop time of 1.66493 on 1 procs for 800 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 = -16.6797047475 -16.6802136934 -16.6802136934 Force two-norm initial, final = 0.112889 1.52909e-12 Force max component initial, final = 0.104318 9.29385e-13 Final line search alpha, max atom move = 1 9.29385e-13 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4205 | 1.4205 | 1.4205 | 0.0 | 85.32 Neigh | 0.028186 | 0.028186 | 0.028186 | 0.0 | 1.69 Comm | 0.050084 | 0.050084 | 0.050084 | 0.0 | 3.01 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.06 Other | | 0.165 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 Neighbor list builds = 11 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 : 1110870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110870 -16.687632 -16.687632 -65.303612 27.43949 -31.732757 -191.61757 -16.687632 0 1110900 -16.68818 -16.68818 -5.1981195 16.429318 -17.95308 -14.070596 -16.68818 0 1111000 -16.688226 -16.688226 -0.69648566 -0.56371722 -0.25388139 -1.2718584 -16.688226 0 1111100 -16.688226 -16.688226 0.0086772888 -0.028936077 0.10691455 -0.051946606 -16.688226 0 1111200 -16.688226 -16.688226 0.00031349884 0.00030824615 0.00025550383 0.00037674654 -16.688226 0 1111300 -16.688226 -16.688226 -1.6221732e-05 -6.0376656e-05 6.3253535e-05 -5.1542074e-05 -16.688226 0 1111400 -16.688226 -16.688226 -6.0128667e-08 -6.6127548e-08 -2.5435005e-07 1.400916e-07 -16.688226 0 1111500 -16.688226 -16.688226 1.452298e-10 6.1428325e-10 1.2490232e-10 -3.0349617e-10 -16.688226 0 1111514 -16.688226 -16.688226 -1.9867398e-11 -1.7495659e-10 4.1576624e-11 7.3777776e-11 -16.688226 0 Loop time of 1.62654 on 1 procs for 644 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 = -16.6876322266 -16.688226091 -16.688226091 Force two-norm initial, final = 0.122249 2.45232e-13 Force max component initial, final = 0.112904 1.03037e-13 Final line search alpha, max atom move = 1 1.03037e-13 Iterations, force evaluations = 644 1287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3767 | 1.3767 | 1.3767 | 0.0 | 84.64 Neigh | 0.019883 | 0.019883 | 0.019883 | 0.0 | 1.22 Comm | 0.064674 | 0.064674 | 0.064674 | 0.0 | 3.98 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.016341 | 0.016341 | 0.016341 | 0.0 | 1.00 Other | | 0.1488 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62994 ave 62994 max 62994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62994 Ave neighs/atom = 543.052 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111514 -16.695576 -16.695576 -62.358316 30.825005 -34.014528 -183.88543 -16.695576 0 1111600 -16.696142 -16.696142 3.0971207 -1.4839563 2.2607253 8.5145931 -16.696142 0 1111700 -16.696145 -16.696145 0.47625704 1.282735 -0.38704115 0.53307726 -16.696145 0 1111800 -16.696145 -16.696145 -0.42606242 -0.72511694 0.0012324688 -0.55430279 -16.696145 0 1111900 -16.696145 -16.696145 0.0082987019 0.061732549 0.080966964 -0.11780341 -16.696145 0 1112000 -16.696145 -16.696145 -0.0036662782 -0.0034554225 -0.0025058218 -0.0050375903 -16.696145 0 1112100 -16.696145 -16.696145 6.9656517e-05 -9.6748669e-05 0.00039781055 -9.2092333e-05 -16.696145 0 1112200 -16.696145 -16.696145 3.3838384e-05 -3.3891253e-05 2.7335657e-05 0.00010807075 -16.696145 0 1112220 -16.696145 -16.696145 1.8623216e-07 2.6405859e-08 4.7658913e-07 5.5701502e-08 -16.696145 0 Loop time of 1.82091 on 1 procs for 706 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6955764787 -16.6961453562 -16.6961453562 Force two-norm initial, final = 0.118323 7.22933e-09 Force max component initial, final = 0.108309 1.48384e-09 Final line search alpha, max atom move = 0.5 7.41918e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4987 | 1.4987 | 1.4987 | 0.0 | 82.30 Neigh | 0.004817 | 0.004817 | 0.004817 | 0.0 | 0.26 Comm | 0.090091 | 0.090091 | 0.090091 | 0.0 | 4.95 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.04 Other | | 0.2263 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112220 -16.702441 -16.702441 -53.877773 31.062891 -34.852804 -157.8434 -16.702441 0 1112300 -16.702852 -16.702852 -2.7448049 1.7807137 -7.3007811 -2.7143472 -16.702852 0 1112400 -16.702855 -16.702855 0.11219916 0.10055378 0.082413468 0.15363023 -16.702855 0 1112500 -16.702855 -16.702855 -0.0079328099 -0.041748791 0.027545802 -0.0095954414 -16.702855 0 1112600 -16.702855 -16.702855 0.0068663242 0.019894191 0.0055336256 -0.004828844 -16.702855 0 1112665 -16.702855 -16.702855 -0.00042447044 -0.00036457157 -0.00020565702 -0.00070318273 -16.702855 0 Loop time of 1.56093 on 1 procs for 445 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 = -16.7024409252 -16.7028545768 -16.7028545768 Force two-norm initial, final = 0.102564 8.69874e-07 Force max component initial, final = 0.0929387 4.14064e-07 Final line search alpha, max atom move = 1 4.14064e-07 Iterations, force evaluations = 445 889 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3713 | 1.3713 | 1.3713 | 0.0 | 87.85 Neigh | 0.014262 | 0.014262 | 0.014262 | 0.0 | 0.91 Comm | 0.02852 | 0.02852 | 0.02852 | 0.0 | 1.83 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.03 Other | | 0.1462 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63114 ave 63114 max 63114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63114 Ave neighs/atom = 544.086 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112665 -16.706768 -16.706768 -32.233359 31.554636 -31.994432 -96.260281 -16.706768 0 1112700 -16.706918 -16.706918 -0.70940224 -4.3550675 -0.29348556 2.5203463 -16.706918 0 1112800 -16.706922 -16.706922 -0.97878954 -0.091191371 -0.81600684 -2.0291704 -16.706922 0 1112900 -16.706924 -16.706924 -0.89197161 -0.95134308 -0.97362346 -0.75094831 -16.706924 0 1113000 -16.706924 -16.706924 -0.94460192 -0.62664281 -1.1739744 -1.0331885 -16.706924 0 1113100 -16.706925 -16.706925 0.023442789 0.0092981332 0.020714548 0.040315687 -16.706925 0 1113200 -16.706925 -16.706925 0.0017438804 0.0050960189 0.0017324901 -0.0015968678 -16.706925 0 1113278 -16.706925 -16.706925 -0.00019786332 -0.00010653293 -0.00022351033 -0.00026354669 -16.706925 0 Loop time of 1.35789 on 1 procs for 613 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 = -16.7067678224 -16.7069246813 -16.7069246813 Force two-norm initial, final = 0.0659408 2.36779e-07 Force max component initial, final = 0.0566623 1.55141e-07 Final line search alpha, max atom move = 1 1.55141e-07 Iterations, force evaluations = 613 1225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1667 | 1.1667 | 1.1667 | 0.0 | 85.92 Neigh | 0.0081818 | 0.0081818 | 0.0081818 | 0.0 | 0.60 Comm | 0.046681 | 0.046681 | 0.046681 | 0.0 | 3.44 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.05 Other | | 0.1356 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 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 : 1113278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113278 -16.707063 -16.707063 -1.05442 28.45752 -26.238604 -5.3821766 -16.707063 0 1113300 -16.707065 -16.707065 0.10780887 -0.11412905 0.67458998 -0.23703434 -16.707065 0 1113400 -16.707065 -16.707065 0.0024486297 -0.0016689235 0.067188949 -0.058174136 -16.707065 0 1113419 -16.707065 -16.707065 0.0022678018 0.010286064 0.0016406813 -0.0051233395 -16.707065 0 Loop time of 0.212045 on 1 procs for 141 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7070630247 -16.707065036 -16.707065036 Force two-norm initial, final = 0.023029 6.92983e-06 Force max component initial, final = 0.0167484 6.05314e-06 Final line search alpha, max atom move = 1 6.05314e-06 Iterations, force evaluations = 141 282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18149 | 0.18149 | 0.18149 | 0.0 | 85.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076792 | 0.0076792 | 0.0076792 | 0.0 | 3.62 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.07 Other | | 0.02268 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 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 : 1113419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113419 -16.702672 -16.702672 37.281426 23.374942 -16.497177 104.96651 -16.702672 0 1113500 -16.702837 -16.702837 0.12520484 -1.5037133 0.23399885 1.645329 -16.702837 0 1113600 -16.702837 -16.702837 -0.18999303 -0.50436484 -0.083225531 0.017611292 -16.702837 0 1113700 -16.702837 -16.702837 -0.002591239 -0.0019366263 -0.0041855785 -0.0016515122 -16.702837 0 1113800 -16.702837 -16.702837 0.00036426103 0.00049795388 0.00038604589 0.00020878331 -16.702837 0 1113884 -16.702837 -16.702837 0.0001469106 0.00015335514 0.0003239437 -3.6567045e-05 -16.702837 0 Loop time of 0.829091 on 1 procs for 465 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 = -16.7026715988 -16.7028371022 -16.7028371022 Force two-norm initial, final = 0.0679443 2.19567e-07 Force max component initial, final = 0.0617767 1.90695e-07 Final line search alpha, max atom move = 1 1.90695e-07 Iterations, force evaluations = 465 929 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70217 | 0.70217 | 0.70217 | 0.0 | 84.69 Neigh | 0.010743 | 0.010743 | 0.010743 | 0.0 | 1.30 Comm | 0.026193 | 0.026193 | 0.026193 | 0.0 | 3.16 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.05 Other | | 0.08945 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 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 : 1113884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113884 -16.694341 -16.694341 71.45801 14.415902 -5.2682619 205.22639 -16.694341 0 1113900 -16.694857 -16.694857 10.820349 13.003941 25.638239 -6.1811321 -16.694857 0 1114000 -16.694946 -16.694946 -0.025685 -0.015891863 -0.086767118 0.025603981 -16.694946 0 1114100 -16.694946 -16.694946 0.13261604 0.16337681 0.080232531 0.15423877 -16.694946 0 1114200 -16.694946 -16.694946 -0.012875641 -0.023211738 0.016569576 -0.031984763 -16.694946 0 1114300 -16.694946 -16.694946 -1.0274858e-05 -0.00012952305 -0.00014106469 0.00023976316 -16.694946 0 1114400 -16.694946 -16.694946 -6.2342777e-05 -0.00014895619 -1.6413783e-05 -2.1658359e-05 -16.694946 0 1114500 -16.694946 -16.694946 -2.4798947e-05 1.1630896e-06 -1.9826157e-05 -5.5733773e-05 -16.694946 0 1114557 -16.694946 -16.694946 5.386106e-05 -2.6916894e-05 7.224025e-05 0.00011625982 -16.694946 0 Loop time of 1.1973 on 1 procs for 673 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 = -16.6943410974 -16.694945804 -16.694945804 Force two-norm initial, final = 0.129081 8.35699e-08 Force max component initial, final = 0.120804 6.84301e-08 Final line search alpha, max atom move = 1 6.84301e-08 Iterations, force evaluations = 673 1345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0035 | 1.0035 | 1.0035 | 0.0 | 83.81 Neigh | 0.036339 | 0.036339 | 0.036339 | 0.0 | 3.04 Comm | 0.040178 | 0.040178 | 0.040178 | 0.0 | 3.36 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.06 Other | | 0.1164 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 1114557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114557 -16.683786 -16.683786 94.211167 2.7472609 3.2639467 276.62229 -16.683786 0 1114600 -16.684797 -16.684797 1.9972431 1.3791416 4.1931243 0.41946349 -16.684797 0 1114700 -16.684828 -16.684828 0.025978135 -0.074544881 0.47822736 -0.32574808 -16.684828 0 1114800 -16.684828 -16.684828 0.015808925 0.014466155 0.034136171 -0.0011755517 -16.684828 0 1114900 -16.684828 -16.684828 -0.00093322249 -0.00029552513 -0.00042466838 -0.002079474 -16.684828 0 1115000 -16.684828 -16.684828 2.1669244e-05 -4.8166416e-06 -2.0207514e-05 9.0031887e-05 -16.684828 0 1115100 -16.684828 -16.684828 5.0622562e-05 7.1376158e-05 8.4256553e-05 -3.7650246e-06 -16.684828 0 1115200 -16.684828 -16.684828 -2.5609997e-06 -7.9303884e-07 -1.2364985e-06 -5.6534617e-06 -16.684828 0 1115300 -16.684828 -16.684828 3.6271143e-08 9.9027589e-08 9.3955373e-08 -8.4169533e-08 -16.684828 0 1115399 -16.684828 -16.684828 -4.2809988e-10 -1.9455365e-09 -1.0713696e-10 7.6837385e-10 -16.684828 0 Loop time of 1.61846 on 1 procs for 842 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 = -16.683785989 -16.6848276233 -16.6848276233 Force two-norm initial, final = 0.173339 1.42373e-12 Force max component initial, final = 0.162884 1.14624e-12 Final line search alpha, max atom move = 1 1.14624e-12 Iterations, force evaluations = 842 1683 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3997 | 1.3997 | 1.3997 | 0.0 | 86.49 Neigh | 0.016856 | 0.016856 | 0.016856 | 0.0 | 1.04 Comm | 0.052792 | 0.052792 | 0.052792 | 0.0 | 3.26 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.05 Other | | 0.148 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63090 ave 63090 max 63090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63090 Ave neighs/atom = 543.879 Neighbor list builds = 17 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115399 -16.672663 -16.672663 102.91737 -6.6761452 8.112943 307.31531 -16.672663 0 1115400 -16.672736 -16.672736 -73.242742 -83.124007 -76.594171 -60.010047 -16.672736 0 1115500 -16.673912 -16.673912 -0.78187806 8.5533942 -3.8498771 -7.0491512 -16.673912 0 1115600 -16.673913 -16.673913 -0.49469635 -1.2671459 0.036280662 -0.2532238 -16.673913 0 1115700 -16.673913 -16.673913 -0.021499488 -0.012643963 -0.064263862 0.012409362 -16.673913 0 1115800 -16.673913 -16.673913 -0.0060969519 -0.0068312558 -0.0030773396 -0.0083822602 -16.673913 0 1115839 -16.673913 -16.673913 -9.3613834e-07 -6.9947896e-06 4.4727929e-06 -2.8641837e-07 -16.673913 0 Loop time of 0.772186 on 1 procs for 440 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6726633287 -16.6739134995 -16.6739134995 Force two-norm initial, final = 0.192564 1.31833e-08 Force max component initial, final = 0.181038 4.12314e-09 Final line search alpha, max atom move = 0.5 2.06157e-09 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6321 | 0.6321 | 0.6321 | 0.0 | 81.86 Neigh | 0.025635 | 0.025635 | 0.025635 | 0.0 | 3.32 Comm | 0.02956 | 0.02956 | 0.02956 | 0.0 | 3.83 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.07 Other | | 0.08423 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 Neighbor list builds = 21 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 : 1115839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115839 -16.661997 -16.661997 102.38136 -12.315358 10.417387 309.04205 -16.661997 0 1115900 -16.663212 -16.663212 -0.58920608 1.4231463 -1.3794748 -1.8112897 -16.663212 0 1116000 -16.663233 -16.663233 -0.26521452 -0.74253639 -0.27342803 0.22032087 -16.663233 0 1116100 -16.663234 -16.663234 -0.089754345 0.08263648 -0.21483558 -0.13706393 -16.663234 0 1116200 -16.663234 -16.663234 0.13473609 0.1363544 0.20534389 0.062509996 -16.663234 0 1116300 -16.663234 -16.663234 0.095672708 0.16262364 0.061673957 0.062720524 -16.663234 0 1116400 -16.663234 -16.663234 0.0021794897 0.0013068008 0.003345263 0.0018864052 -16.663234 0 1116500 -16.663234 -16.663234 0.00030951708 0.00084980396 0.00015603875 -7.7291459e-05 -16.663234 0 1116600 -16.663234 -16.663234 2.7183193e-06 5.3533004e-05 3.582551e-05 -8.1203556e-05 -16.663234 0 1116640 -16.663234 -16.663234 -6.8169983e-09 9.4576038e-08 -1.278331e-07 1.2806067e-08 -16.663234 0 Loop time of 1.58464 on 1 procs for 801 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 = -16.6619967084 -16.6632336245 -16.6632336245 Force two-norm initial, final = 0.193547 3.12901e-10 Force max component initial, final = 0.182144 7.53763e-11 Final line search alpha, max atom move = 1 7.53763e-11 Iterations, force evaluations = 801 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3174 | 1.3174 | 1.3174 | 0.0 | 83.13 Neigh | 0.023238 | 0.023238 | 0.023238 | 0.0 | 1.47 Comm | 0.049446 | 0.049446 | 0.049446 | 0.0 | 3.12 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.02 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.06 Other | | 0.1935 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 Neighbor list builds = 23 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116640 -16.652334 -16.652334 94.979682 -16.07568 11.260818 289.75391 -16.652334 0 1116700 -16.653398 -16.653398 4.3332765 -0.27658761 3.6622107 9.6142063 -16.653398 0 1116800 -16.653415 -16.653415 0.020029092 -0.052395262 0.082321229 0.030161309 -16.653415 0 1116900 -16.653415 -16.653415 -0.038662501 -0.051961515 0.0038407028 -0.06786669 -16.653415 0 1116995 -16.653415 -16.653415 1.4154202e-06 1.2203258e-05 -2.1827363e-05 1.3870366e-05 -16.653415 0 Loop time of 0.622978 on 1 procs for 355 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 = -16.6523340173 -16.6534148889 -16.6534148889 Force two-norm initial, final = 0.181427 2.88925e-07 Force max component initial, final = 0.170863 6.42476e-08 Final line search alpha, max atom move = 0.5 3.21238e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51104 | 0.51104 | 0.51104 | 0.0 | 82.03 Neigh | 0.018088 | 0.018088 | 0.018088 | 0.0 | 2.90 Comm | 0.02372 | 0.02372 | 0.02372 | 0.0 | 3.81 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.07 Other | | 0.06965 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 13 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 : 1116995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116995 -16.643939 -16.643939 84.165196 -17.49367 9.947401 260.04186 -16.643939 0 1117000 -16.644489 -16.644489 -155.75908 -159.7415 -139.64512 -167.89063 -16.644489 0 1117100 -16.644799 -16.644799 3.5532497 9.6737587 -3.7902048 4.7761953 -16.644799 0 1117200 -16.6448 -16.6448 0.058031195 0.08927929 0.07277152 0.012042774 -16.6448 0 1117300 -16.6448 -16.6448 0.011202 0.0071994769 0.0094158055 0.016990717 -16.6448 0 1117400 -16.6448 -16.6448 0.00031627179 0.00052035813 0.00017462762 0.00025382961 -16.6448 0 1117425 -16.6448 -16.6448 -0.0011416084 -0.0025726789 0.00014053438 -0.00099268085 -16.6448 0 Loop time of 1.41779 on 1 procs for 430 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.643939107 -16.6447999568 -16.6447999568 Force two-norm initial, final = 0.162662 1.64518e-06 Force max component initial, final = 0.153417 1.51859e-06 Final line search alpha, max atom move = 1 1.51859e-06 Iterations, force evaluations = 430 859 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1783 | 1.1783 | 1.1783 | 0.0 | 83.11 Neigh | 0.035718 | 0.035718 | 0.035718 | 0.0 | 2.52 Comm | 0.045092 | 0.045092 | 0.045092 | 0.0 | 3.18 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.04 Other | | 0.158 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117425 -16.636875 -16.636875 70.013069 -18.613062 8.8216905 219.83058 -16.636875 0 1117500 -16.637502 -16.637502 -0.99685189 -3.6839575 0.42779827 0.26560358 -16.637502 0 1117600 -16.637503 -16.637503 0.048359666 0.11930702 0.017490594 0.0082813844 -16.637503 0 1117700 -16.637503 -16.637503 -0.0066374382 -0.0085066407 0.015973612 -0.027379286 -16.637503 0 1117791 -16.637503 -16.637503 -1.2059366e-05 5.8961304e-05 0.00010216999 -0.00019730939 -16.637503 0 Loop time of 0.651517 on 1 procs for 366 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 = -16.6368754454 -16.6375034759 -16.6375034759 Force two-norm initial, final = 0.137736 5.84271e-07 Force max component initial, final = 0.129752 1.26865e-07 Final line search alpha, max atom move = 0.5 6.34324e-08 Iterations, force evaluations = 366 731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5306 | 0.5306 | 0.5306 | 0.0 | 81.44 Neigh | 0.022764 | 0.022764 | 0.022764 | 0.0 | 3.49 Comm | 0.024867 | 0.024867 | 0.024867 | 0.0 | 3.82 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.06 Other | | 0.0728 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 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 : 1117791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117791 -16.631119 -16.631119 57.139513 -16.74276 7.8191436 180.34216 -16.631119 0 1117800 -16.631453 -16.631453 -12.328785 44.138755 -87.474952 6.3498427 -16.631453 0 1117900 -16.631544 -16.631544 1.3897857 3.8052968 0.2157575 0.14830282 -16.631544 0 1118000 -16.631545 -16.631545 -0.19831503 -0.42977484 0.18079883 -0.34596907 -16.631545 0 1118100 -16.631546 -16.631546 0.149021 0.38295906 -0.25098197 0.31508591 -16.631546 0 1118200 -16.631546 -16.631546 0.021292217 0.035317851 0.044507335 -0.015948535 -16.631546 0 1118261 -16.631546 -16.631546 -0.004212484 -0.0093003609 0.0017377748 -0.0050748659 -16.631546 0 Loop time of 1.31331 on 1 procs for 470 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 = -16.6311189973 -16.6315456133 -16.6315456133 Force two-norm initial, final = 0.11302 7.02993e-06 Force max component initial, final = 0.106486 5.49354e-06 Final line search alpha, max atom move = 1 5.49354e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0382 | 1.0382 | 1.0382 | 0.0 | 79.05 Neigh | 0.013052 | 0.013052 | 0.013052 | 0.0 | 0.99 Comm | 0.030282 | 0.030282 | 0.030282 | 0.0 | 2.31 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.012707 | 0.012707 | 0.012707 | 0.0 | 0.97 Other | | 0.219 | | | 16.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118261 -16.626639 -16.626639 44.896465 -12.672183 5.8723305 141.48925 -16.626639 0 1118300 -16.626891 -16.626891 1.9566585 7.44384 -8.4275229 6.8536584 -16.626891 0 1118400 -16.626903 -16.626903 0.31719199 0.19833472 0.32696967 0.42627157 -16.626903 0 1118500 -16.626903 -16.626903 0.083750427 0.13296823 0.17325364 -0.054970587 -16.626903 0 1118600 -16.626903 -16.626903 0.050237718 0.031946226 0.11341881 0.0053481134 -16.626903 0 1118700 -16.626903 -16.626903 0.0095262263 0.0026395127 0.017808297 0.008130869 -16.626903 0 1118800 -16.626903 -16.626903 6.1605121e-06 1.1673978e-05 2.5101991e-06 4.2973592e-06 -16.626903 0 1118900 -16.626903 -16.626903 3.4214815e-08 3.6860635e-07 -6.6709129e-08 -1.9925278e-07 -16.626903 0 1118920 -16.626903 -16.626903 -1.5357041e-08 -2.7916564e-08 -5.331189e-09 -1.282337e-08 -16.626903 0 Loop time of 1.77309 on 1 procs for 659 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 = -16.6266393523 -16.6269033365 -16.6269033365 Force two-norm initial, final = 0.0885525 1.91043e-11 Force max component initial, final = 0.0835717 1.64939e-11 Final line search alpha, max atom move = 1 1.64939e-11 Iterations, force evaluations = 659 1317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5507 | 1.5507 | 1.5507 | 0.0 | 87.46 Neigh | 0.012739 | 0.012739 | 0.012739 | 0.0 | 0.72 Comm | 0.042758 | 0.042758 | 0.042758 | 0.0 | 2.41 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.04 Other | | 0.166 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 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 : 1118920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118920 -16.623407 -16.623407 31.410471 -11.267672 3.7637108 101.73537 -16.623407 0 1119000 -16.623545 -16.623545 -1.6031153 -0.66179948 -10.206938 6.0593913 -16.623545 0 1119100 -16.623546 -16.623546 -0.089035368 -0.10187375 -0.093456633 -0.071775722 -16.623546 0 1119200 -16.623546 -16.623546 0.0025990813 0.0008609708 0.0036807128 0.0032555603 -16.623546 0 Loop time of 0.457695 on 1 procs for 280 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.623407192 -16.6235459303 -16.6235459303 Force two-norm initial, final = 0.0637727 3.03844e-06 Force max component initial, final = 0.0601066 2.17499e-06 Final line search alpha, max atom move = 1 2.17499e-06 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38229 | 0.38229 | 0.38229 | 0.0 | 83.53 Neigh | 0.007149 | 0.007149 | 0.007149 | 0.0 | 1.56 Comm | 0.017219 | 0.017219 | 0.017219 | 0.0 | 3.76 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.01 Modify | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.07 Other | | 0.05067 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119200 -16.621382 -16.621382 19.765589 -7.0524781 2.6122143 63.737031 -16.621382 0 1119300 -16.621437 -16.621437 1.0689827 1.5095308 0.65374912 1.0436681 -16.621437 0 1119400 -16.621437 -16.621437 -0.12577394 -0.39369453 -0.010235466 0.026608161 -16.621437 0 1119500 -16.621437 -16.621437 -0.1121907 -0.060430914 -0.21663996 -0.059501213 -16.621437 0 1119600 -16.621437 -16.621437 -0.021499334 -0.025692091 -0.015800429 -0.023005483 -16.621437 0 1119700 -16.621437 -16.621437 2.893026e-06 -1.0186017e-05 1.4276957e-05 4.5881376e-06 -16.621437 0 1119800 -16.621437 -16.621437 8.9043044e-07 -3.7821102e-06 6.0810536e-06 3.7234795e-07 -16.621437 0 1119900 -16.621437 -16.621437 -1.5270021e-06 -3.3745026e-06 1.1521233e-07 -1.321716e-06 -16.621437 0 1119993 -16.621437 -16.621437 -1.7447603e-08 -2.6323311e-08 -6.9525214e-09 -1.9066975e-08 -16.621437 0 Loop time of 1.75861 on 1 procs for 793 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 = -16.6213820013 -16.6214371306 -16.6214371306 Force two-norm initial, final = 0.0399382 1.96809e-11 Force max component initial, final = 0.0376638 1.55572e-11 Final line search alpha, max atom move = 1 1.55572e-11 Iterations, force evaluations = 793 1581 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5224 | 1.5224 | 1.5224 | 0.0 | 86.57 Neigh | 0.0047243 | 0.0047243 | 0.0047243 | 0.0 | 0.27 Comm | 0.048896 | 0.048896 | 0.048896 | 0.0 | 2.78 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.05 Other | | 0.1815 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119993 -16.620546 -16.620546 9.6658469 -0.49499131 1.6031299 27.889402 -16.620546 0 1120000 -16.620553 -16.620553 -0.87629823 -2.0380479 -2.2784109 1.6875641 -16.620553 0 1120100 -16.620556 -16.620556 0.023521176 -0.038482255 0.037839218 0.071206565 -16.620556 0 1120174 -16.620556 -16.620556 0.00099187259 0.0002040206 0.0003912087 0.0023803885 -16.620556 0 Loop time of 0.651127 on 1 procs for 181 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 = -16.6205463415 -16.6205564954 -16.6205564954 Force two-norm initial, final = 0.017326 3.10194e-06 Force max component initial, final = 0.0164825 1.40681e-06 Final line search alpha, max atom move = 1 1.40681e-06 Iterations, force evaluations = 181 362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56311 | 0.56311 | 0.56311 | 0.0 | 86.48 Neigh | 0.0058284 | 0.0058284 | 0.0058284 | 0.0 | 0.90 Comm | 0.028382 | 0.028382 | 0.028382 | 0.0 | 4.36 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.01 Modify | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.03 Other | | 0.05352 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 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 : 1120174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120174 -16.620891 -16.620891 -3.5101256 0.56989067 -0.62263655 -10.477631 -16.620891 0 1120200 -16.620892 -16.620892 -0.18045831 -0.15862482 -1.6363325 1.2535824 -16.620892 0 1120300 -16.620892 -16.620892 -0.0024728569 -0.0018682358 -0.0034099162 -0.0021404188 -16.620892 0 1120400 -16.620892 -16.620892 -1.5076744e-05 -1.0295331e-05 -2.1292746e-05 -1.3642154e-05 -16.620892 0 1120500 -16.620892 -16.620892 -3.046228e-08 -2.7316183e-08 -3.7785238e-08 -2.6285418e-08 -16.620892 0 1120540 -16.620892 -16.620892 1.7538083e-10 5.0046292e-10 1.8369325e-09 -1.8112529e-09 -16.620892 0 Loop time of 0.730249 on 1 procs for 366 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6208910372 -16.6208924282 -16.6208924282 Force two-norm initial, final = 0.00649913 1.35712e-11 Force max component initial, final = 0.00619261 3.5658e-12 Final line search alpha, max atom move = 0.5 1.7829e-12 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63653 | 0.63653 | 0.63653 | 0.0 | 87.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02308 | 0.02308 | 0.02308 | 0.0 | 3.16 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.06 Other | | 0.07005 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 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 : 1120540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120540 -16.622418 -16.622418 -13.657714 5.0142268 -1.3267425 -44.660628 -16.622418 0 1120600 -16.622445 -16.622445 0.86586971 -0.22466065 -2.1777277 4.9999975 -16.622445 0 1120700 -16.622447 -16.622447 -0.068363887 0.28075915 -0.47415916 -0.011691656 -16.622447 0 1120800 -16.622447 -16.622447 0.03311808 -0.01215004 -0.039745597 0.15124988 -16.622447 0 1120900 -16.622447 -16.622447 0.047569682 0.022990525 0.065540014 0.054178508 -16.622447 0 1121000 -16.622447 -16.622447 0.0031529951 -0.021365322 0.037451148 -0.0066268416 -16.622447 0 1121100 -16.622447 -16.622447 -0.016522385 -0.020740403 -0.0095340617 -0.01929269 -16.622447 0 1121139 -16.622447 -16.622447 -0.0019877292 0.0034228383 -0.0093179882 -6.8037516e-05 -16.622447 0 Loop time of 1.26158 on 1 procs for 599 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 = -16.6224180833 -16.6224467661 -16.6224467661 Force two-norm initial, final = 0.0279841 6.11366e-06 Force max component initial, final = 0.0263953 5.50666e-06 Final line search alpha, max atom move = 1 5.50666e-06 Iterations, force evaluations = 599 1197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0593 | 1.0593 | 1.0593 | 0.0 | 83.97 Neigh | 0.0065274 | 0.0065274 | 0.0065274 | 0.0 | 0.52 Comm | 0.038669 | 0.038669 | 0.038669 | 0.0 | 3.07 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.06 Other | | 0.1561 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 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 : 1121139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121139 -16.625143 -16.625143 -24.503368 8.6889303 -2.9471408 -79.251893 -16.625143 0 1121200 -16.62523 -16.62523 3.7874773 3.2562757 3.3925751 4.713581 -16.62523 0 1121300 -16.625234 -16.625234 1.2230702 0.80605893 1.4200582 1.4430933 -16.625234 0 1121400 -16.625234 -16.625234 0.003845431 0.45557473 0.11471059 -0.55874903 -16.625234 0 1121500 -16.625234 -16.625234 -0.030953798 0.052138388 0.0026365683 -0.14763635 -16.625234 0 1121600 -16.625234 -16.625234 0.0002942527 0.0032589627 -0.0025822251 0.00020602053 -16.625234 0 1121700 -16.625234 -16.625234 7.3532054e-06 1.4733294e-05 1.3001603e-05 -5.6752803e-06 -16.625234 0 1121800 -16.625234 -16.625234 -2.3508126e-07 -3.2800461e-07 -1.3694976e-07 -2.402894e-07 -16.625234 0 1121900 -16.625234 -16.625234 5.8899126e-09 -2.131774e-09 1.9678428e-08 1.2308383e-10 -16.625234 0 1121940 -16.625234 -16.625234 -9.9861462e-12 -6.0844504e-10 1.9955013e-11 5.5853159e-10 -16.625234 0 Loop time of 2.16943 on 1 procs for 801 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 = -16.6251425237 -16.6252341369 -16.6252341369 Force two-norm initial, final = 0.0496417 5.72833e-13 Force max component initial, final = 0.0468352 3.59508e-13 Final line search alpha, max atom move = 1 3.59508e-13 Iterations, force evaluations = 801 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8547 | 1.8547 | 1.8547 | 0.0 | 85.49 Neigh | 0.010219 | 0.010219 | 0.010219 | 0.0 | 0.47 Comm | 0.099498 | 0.099498 | 0.099498 | 0.0 | 4.59 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.04 Other | | 0.204 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 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 : 1121940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121940 -16.629093 -16.629093 -35.869195 9.9282805 -4.6363811 -112.89948 -16.629093 0 1122000 -16.62928 -16.62928 -0.076935776 -0.58566508 -0.19858703 0.55344478 -16.62928 0 1122100 -16.629283 -16.629283 -0.025532995 -0.05402248 0.12609359 -0.14867009 -16.629283 0 1122200 -16.629283 -16.629283 -0.0032721069 -0.0031772562 -0.0043671048 -0.0022719597 -16.629283 0 1122300 -16.629283 -16.629283 1.6719504e-06 2.4966089e-06 7.3313915e-07 1.7861031e-06 -16.629283 0 1122321 -16.629283 -16.629283 1.0188277e-06 1.1591372e-06 9.0365884e-07 9.9368703e-07 -16.629283 0 Loop time of 1.187 on 1 procs for 381 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 = -16.6290933839 -16.6292831825 -16.6292831825 Force two-norm initial, final = 0.0706108 2.45553e-09 Force max component initial, final = 0.0667093 6.84732e-10 Final line search alpha, max atom move = 0.5 3.42366e-10 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0035 | 1.0035 | 1.0035 | 0.0 | 84.54 Neigh | 0.010297 | 0.010297 | 0.010297 | 0.0 | 0.87 Comm | 0.047429 | 0.047429 | 0.047429 | 0.0 | 4.00 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.03 Other | | 0.1253 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122321 -16.634309 -16.634309 -46.167173 12.741099 -5.8557856 -145.38683 -16.634309 0 1122400 -16.634629 -16.634629 0.70465866 -0.21729658 1.1263309 1.2049416 -16.634629 0 1122500 -16.634631 -16.634631 0.31078326 0.50388197 0.11978559 0.30868222 -16.634631 0 1122600 -16.634631 -16.634631 0.082678866 0.071564015 0.10221918 0.074253405 -16.634631 0 1122700 -16.634631 -16.634631 -0.0017029519 -0.001227104 6.9202377e-05 -0.0039509542 -16.634631 0 1122800 -16.634631 -16.634631 -6.260262e-05 0.00087466219 0.0012003272 -0.0022627973 -16.634631 0 1122900 -16.634631 -16.634631 6.4261116e-05 0.00014194853 5.7338219e-05 -6.5033996e-06 -16.634631 0 1122953 -16.634631 -16.634631 -3.1158911e-07 -3.265759e-06 -3.386979e-06 5.7179706e-06 -16.634631 0 Loop time of 1.54506 on 1 procs for 632 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 = -16.634309077 -16.6346306198 -16.6346306198 Force two-norm initial, final = 0.0909566 5.08189e-09 Force max component initial, final = 0.0858854 3.37782e-09 Final line search alpha, max atom move = 1 3.37782e-09 Iterations, force evaluations = 632 1263 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2761 | 1.2761 | 1.2761 | 0.0 | 82.60 Neigh | 0.018684 | 0.018684 | 0.018684 | 0.0 | 1.21 Comm | 0.068861 | 0.068861 | 0.068861 | 0.0 | 4.46 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.05 Other | | 0.1805 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62867 ave 62867 max 62867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62867 Ave neighs/atom = 541.957 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 : 1122953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122953 -16.640821 -16.640821 -56.667824 14.11743 -7.5764835 -176.54442 -16.640821 0 1123000 -16.641292 -16.641292 -9.8651295 -21.04623 -12.762842 4.2136828 -16.641292 0 1123100 -16.641306 -16.641306 0.0051915457 -0.019345851 0.014251628 0.02066886 -16.641306 0 1123200 -16.641306 -16.641306 0.0090455995 0.02450038 -0.0086950301 0.011331448 -16.641306 0 1123278 -16.641306 -16.641306 3.8325851e-05 0.00025200199 3.5250373e-05 -0.00017227481 -16.641306 0 Loop time of 0.796473 on 1 procs for 325 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 = -16.6408210263 -16.6413057314 -16.6413057314 Force two-norm initial, final = 0.110448 2.53954e-07 Force max component initial, final = 0.10426 1.48762e-07 Final line search alpha, max atom move = 1 1.48762e-07 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66015 | 0.66015 | 0.66015 | 0.0 | 82.88 Neigh | 0.011964 | 0.011964 | 0.011964 | 0.0 | 1.50 Comm | 0.022144 | 0.022144 | 0.022144 | 0.0 | 2.78 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.05 Other | | 0.1018 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62843 ave 62843 max 62843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62843 Ave neighs/atom = 541.75 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 : 1123278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123278 -16.648643 -16.648643 -67.834666 13.453517 -9.9861597 -206.97136 -16.648643 0 1123300 -16.649242 -16.649242 -0.74613567 -5.9590802 8.5208023 -4.8001291 -16.649242 0 1123400 -16.649318 -16.649318 0.01643276 -0.052791368 0.083819446 0.018270203 -16.649318 0 1123500 -16.649318 -16.649318 0.00060008197 0.013120274 -0.00018239539 -0.011137633 -16.649318 0 1123600 -16.649318 -16.649318 -0.00056454225 -0.009639827 0.0026300736 0.0053161267 -16.649318 0 1123637 -16.649318 -16.649318 0.0016373531 0.0048223415 0.0049698571 -0.0048801393 -16.649318 0 Loop time of 0.834723 on 1 procs for 359 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6486428393 -16.6493179688 -16.6493179688 Force two-norm initial, final = 0.129373 5.11838e-06 Force max component initial, final = 0.122185 2.93284e-06 Final line search alpha, max atom move = 1 2.93284e-06 Iterations, force evaluations = 359 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67126 | 0.67126 | 0.67126 | 0.0 | 80.42 Neigh | 0.025733 | 0.025733 | 0.025733 | 0.0 | 3.08 Comm | 0.023308 | 0.023308 | 0.023308 | 0.0 | 2.79 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.05 Other | | 0.1139 | | | 13.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62883 ave 62883 max 62883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62883 Ave neighs/atom = 542.095 Neighbor list builds = 19 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1123637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123637 -16.657728 -16.657728 -75.505505 14.423665 -9.2070433 -231.73314 -16.657728 0 1123700 -16.658587 -16.658587 -3.3032771 -0.64045706 -23.120361 13.850987 -16.658587 0 1123800 -16.658595 -16.658595 0.73098547 1.4365804 2.011432 -1.255056 -16.658595 0 1123900 -16.658596 -16.658596 -0.23366203 -0.54950155 -0.3832408 0.23175626 -16.658596 0 1124000 -16.658596 -16.658596 0.036566493 0.050915178 0.08772034 -0.028936039 -16.658596 0 1124084 -16.658596 -16.658596 -0.0017214287 -0.0060289731 -0.0034014146 0.0042661016 -16.658596 0 Loop time of 1.29412 on 1 procs for 447 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 = -16.6577284746 -16.6585960608 -16.6585960608 Force two-norm initial, final = 0.144893 4.89385e-06 Force max component initial, final = 0.136745 3.55569e-06 Final line search alpha, max atom move = 1 3.55569e-06 Iterations, force evaluations = 447 893 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0993 | 1.0993 | 1.0993 | 0.0 | 84.94 Neigh | 0.014934 | 0.014934 | 0.014934 | 0.0 | 1.15 Comm | 0.055542 | 0.055542 | 0.055542 | 0.0 | 4.29 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.04 Other | | 0.1238 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62963 ave 62963 max 62963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62963 Ave neighs/atom = 542.784 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 : 1124084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124084 -16.667898 -16.667898 -81.498975 12.133539 -8.5701431 -248.06032 -16.667898 0 1124100 -16.668775 -16.668775 13.740128 16.383129 45.648623 -20.811369 -16.668775 0 1124200 -16.668918 -16.668918 -4.6708138 -7.9148007 -2.6037019 -3.4939388 -16.668918 0 1124300 -16.668922 -16.668922 -0.15201581 -0.76759137 0.25923754 0.05230641 -16.668922 0 1124400 -16.668923 -16.668923 0.48621017 0.44353149 0.80696027 0.20813875 -16.668923 0 1124500 -16.668923 -16.668923 -0.016682664 -0.015866349 -0.018341517 -0.015840126 -16.668923 0 1124600 -16.668923 -16.668923 0.0058672381 0.0065130287 0.00074506632 0.010343619 -16.668923 0 1124700 -16.668923 -16.668923 -0.00036717643 -0.0008311686 -0.0042080558 0.0039376951 -16.668923 0 1124800 -16.668923 -16.668923 0.00012562249 -6.6175401e-05 0.00032075218 0.0001222907 -16.668923 0 1124803 -16.668923 -16.668923 3.6609052e-06 1.7720237e-05 1.3121541e-05 -1.9859062e-05 -16.668923 0 Loop time of 1.84173 on 1 procs for 719 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6678975 -16.6689227128 -16.6689227128 Force two-norm initial, final = 0.155228 3.51016e-07 Force max component initial, final = 0.14631 8.9217e-08 Final line search alpha, max atom move = 0.5 4.46085e-08 Iterations, force evaluations = 719 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5721 | 1.5721 | 1.5721 | 0.0 | 85.36 Neigh | 0.083759 | 0.083759 | 0.083759 | 0.0 | 4.55 Comm | 0.043416 | 0.043416 | 0.043416 | 0.0 | 2.36 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.04 Other | | 0.1414 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124803 -16.678708 -16.678708 -85.19827 7.2789409 -7.5471722 -255.32658 -16.678708 0 1124900 -16.679807 -16.679807 0.77485894 6.0462954 -5.7646218 2.0429032 -16.679807 0 1125000 -16.679811 -16.679811 -0.46440712 -0.69023775 0.26484184 -0.96782544 -16.679811 0 1125100 -16.679812 -16.679812 -0.10092647 -0.099114532 -0.086163439 -0.11750144 -16.679812 0 1125200 -16.679812 -16.679812 0.11453218 0.1476872 0.13740254 0.058506785 -16.679812 0 1125300 -16.679812 -16.679812 0.024058039 0.1119171 -0.038492301 -0.0012506813 -16.679812 0 1125400 -16.679812 -16.679812 -0.020811185 -0.040504989 -0.0054720623 -0.016456503 -16.679812 0 1125464 -16.679812 -16.679812 -0.0051586241 -0.0013932849 -0.0088734114 -0.005209176 -16.679812 0 Loop time of 1.19681 on 1 procs for 661 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 = -16.6787075677 -16.6798115888 -16.6798115888 Force two-norm initial, final = 0.159764 6.78608e-06 Force max component initial, final = 0.15052 5.22875e-06 Final line search alpha, max atom move = 1 5.22875e-06 Iterations, force evaluations = 661 1321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0046 | 1.0046 | 1.0046 | 0.0 | 83.94 Neigh | 0.031172 | 0.031172 | 0.031172 | 0.0 | 2.60 Comm | 0.03854 | 0.03854 | 0.03854 | 0.0 | 3.22 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.06 Other | | 0.1216 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125464 -16.689401 -16.689401 -83.241182 0.25581249 -5.0443642 -244.93499 -16.689401 0 1125500 -16.690372 -16.690372 -5.2932845 -1.9723021 -4.7957251 -9.1118262 -16.690372 0 1125600 -16.690425 -16.690425 0.17116808 -0.11004397 -0.5246591 1.1482073 -16.690425 0 1125700 -16.690426 -16.690426 -0.014043617 -0.13244652 0.075097717 0.015217958 -16.690426 0 1125800 -16.690426 -16.690426 -0.0001418041 0.0014149427 -0.0012080215 -0.00063233356 -16.690426 0 1125819 -16.690426 -16.690426 -4.3706457e-06 -1.5482359e-05 -8.9995811e-05 9.2366233e-05 -16.690426 0 Loop time of 0.655679 on 1 procs for 355 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 = -16.6894014115 -16.6904255454 -16.6904255454 Force two-norm initial, final = 0.153285 5.4744e-07 Force max component initial, final = 0.144322 1.03404e-07 Final line search alpha, max atom move = 0.5 5.1702e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53797 | 0.53797 | 0.53797 | 0.0 | 82.05 Neigh | 0.028006 | 0.028006 | 0.028006 | 0.0 | 4.27 Comm | 0.022585 | 0.022585 | 0.022585 | 0.0 | 3.44 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.06 Other | | 0.06664 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 Neighbor list builds = 12 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125819 -16.69876 -16.69876 -70.595525 -6.8618506 2.5905775 -207.5153 -16.69876 0 1125900 -16.69949 -16.69949 3.0636043 1.8819869 6.1208008 1.1880252 -16.69949 0 1126000 -16.699494 -16.699494 0.41672938 0.33066566 -0.13268657 1.052209 -16.699494 0 1126100 -16.699495 -16.699495 0.47539083 1.3842435 -0.35387444 0.3958034 -16.699495 0 1126200 -16.699495 -16.699495 0.11921386 -0.22478111 -0.35059113 0.93301383 -16.699495 0 1126300 -16.699495 -16.699495 0.040786109 0.2842743 -0.18275905 0.020843074 -16.699495 0 1126400 -16.699495 -16.699495 0.019929146 0.0059124898 0.086335603 -0.032460656 -16.699495 0 1126500 -16.699495 -16.699495 -0.012051851 -0.0052383492 -0.020208278 -0.010708925 -16.699495 0 1126600 -16.699495 -16.699495 -5.6903629e-07 0.00017695151 -5.9302053e-05 -0.00011935657 -16.699495 0 1126700 -16.699495 -16.699495 1.186117e-06 9.6843538e-07 1.2031582e-06 1.3867574e-06 -16.699495 0 1126703 -16.699495 -16.699495 -8.5424768e-10 9.7367833e-08 -1.0009325e-07 1.6267326e-10 -16.699495 0 Loop time of 1.80074 on 1 procs for 884 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 = -16.6987601806 -16.6994950214 -16.6994950214 Force two-norm initial, final = 0.130053 1.98299e-10 Force max component initial, final = 0.122216 5.8928e-11 Final line search alpha, max atom move = 0.5 2.9464e-11 Iterations, force evaluations = 884 1767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5209 | 1.5209 | 1.5209 | 0.0 | 84.46 Neigh | 0.037937 | 0.037937 | 0.037937 | 0.0 | 2.11 Comm | 0.07049 | 0.07049 | 0.07049 | 0.0 | 3.91 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.00099635 | 0.00099635 | 0.00099635 | 0.0 | 0.06 Other | | 0.1701 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63090 ave 63090 max 63090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63090 Ave neighs/atom = 543.879 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 : 1126703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126703 -16.705201 -16.705201 -47.983585 -16.376843 9.9565487 -137.53046 -16.705201 0 1126800 -16.705522 -16.705522 2.1520628 -0.043131695 1.8106347 4.6886853 -16.705522 0 1126900 -16.705522 -16.705522 0.34163994 0.088136895 0.083132939 0.85364999 -16.705522 0 1127000 -16.705522 -16.705522 0.12372027 0.21675518 -0.053907943 0.20831357 -16.705522 0 1127100 -16.705522 -16.705522 0.004016431 0.0076617726 0.0025780637 0.0018094567 -16.705522 0 1127200 -16.705522 -16.705522 4.9327502e-06 7.6571103e-05 -0.00010697515 4.5202302e-05 -16.705522 0 1127207 -16.705522 -16.705522 -7.9300636e-07 5.3313213e-06 2.5047317e-06 -1.0215072e-05 -16.705522 0 Loop time of 1.04044 on 1 procs for 504 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 = -16.7052007986 -16.7055223483 -16.7055223483 Force two-norm initial, final = 0.0870555 8.77435e-09 Force max component initial, final = 0.080967 6.01418e-09 Final line search alpha, max atom move = 1 6.01418e-09 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89302 | 0.89302 | 0.89302 | 0.0 | 85.83 Neigh | 0.015472 | 0.015472 | 0.015472 | 0.0 | 1.49 Comm | 0.033146 | 0.033146 | 0.033146 | 0.0 | 3.19 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.06 Other | | 0.09805 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 Neighbor list builds = 11 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 : 1127207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127207 -16.707349 -16.707349 -16.139675 -25.827483 20.356352 -42.947896 -16.707349 0 1127300 -16.707379 -16.707379 -0.11368095 -0.13906035 -0.057275844 -0.14470665 -16.707379 0 1127400 -16.707379 -16.707379 -0.085305777 -0.16355126 0.022983982 -0.11535005 -16.707379 0 1127500 -16.707379 -16.707379 -0.014557037 -0.014652141 -0.016399684 -0.012619285 -16.707379 0 1127600 -16.707379 -16.707379 0.0086659944 0.0013678712 -0.0032151078 0.02784522 -16.707379 0 1127700 -16.707379 -16.707379 0.00089260798 7.7664217e-05 -0.00030348516 0.0029036449 -16.707379 0 1127767 -16.707379 -16.707379 0.0030379252 0.0041094762 0.004327393 0.00067690645 -16.707379 0 Loop time of 1.27956 on 1 procs for 560 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7073487537 -16.7073794211 -16.7073794211 Force two-norm initial, final = 0.0331817 3.74192e-06 Force max component initial, final = 0.0252781 2.54662e-06 Final line search alpha, max atom move = 1 2.54662e-06 Iterations, force evaluations = 560 1119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0446 | 1.0446 | 1.0446 | 0.0 | 81.64 Neigh | 0.0026507 | 0.0026507 | 0.0026507 | 0.0 | 0.21 Comm | 0.044817 | 0.044817 | 0.044817 | 0.0 | 3.50 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.05 Other | | 0.1867 | | | 14.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63234 ave 63234 max 63234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63234 Ave neighs/atom = 545.121 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 : 1127767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127767 -16.704916 -16.704916 18.673078 -34.168953 30.781121 59.407066 -16.704916 0 1127800 -16.704971 -16.704971 2.9094418 5.1654251 6.2645107 -2.7016104 -16.704971 0 1127900 -16.704975 -16.704975 -0.027094551 -0.2787616 0.38302845 -0.1855505 -16.704975 0 1128000 -16.704975 -16.704975 0.0043788387 0.025767295 -0.047000827 0.034370048 -16.704975 0 1128100 -16.704975 -16.704975 -0.0035551233 0.00082862266 -0.0047736226 -0.0067203701 -16.704975 0 1128200 -16.704975 -16.704975 -0.00010017172 -0.00010158253 -0.00010411754 -9.4815085e-05 -16.704975 0 1128300 -16.704975 -16.704975 7.4681123e-07 9.6090833e-07 1.8273604e-06 -5.4783505e-07 -16.704975 0 1128400 -16.704975 -16.704975 -7.0215776e-08 -2.3645571e-07 -2.8801504e-08 5.4609888e-08 -16.704975 0 1128445 -16.704975 -16.704975 5.2682917e-08 4.55152e-08 9.2011153e-08 2.0522397e-08 -16.704975 0 Loop time of 1.80209 on 1 procs for 678 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 = -16.7049163562 -16.7049749966 -16.7049749966 Force two-norm initial, final = 0.0461404 6.1693e-11 Force max component initial, final = 0.0349629 5.41505e-11 Final line search alpha, max atom move = 1 5.41505e-11 Iterations, force evaluations = 678 1355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4919 | 1.4919 | 1.4919 | 0.0 | 82.79 Neigh | 0.022214 | 0.022214 | 0.022214 | 0.0 | 1.23 Comm | 0.068782 | 0.068782 | 0.068782 | 0.0 | 3.82 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.04 Other | | 0.2183 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63226 ave 63226 max 63226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63226 Ave neighs/atom = 545.052 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 : 1128445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128445 -16.698964 -16.698964 49.789636 -35.013096 37.948787 146.43322 -16.698964 0 1128500 -16.699274 -16.699274 0.67527105 -5.098841 2.9500832 4.174571 -16.699274 0 1128600 -16.699283 -16.699283 0.1533341 0.13642097 0.45097052 -0.12738919 -16.699283 0 1128700 -16.699284 -16.699284 0.53911696 0.58261459 0.90515485 0.12958144 -16.699284 0 1128800 -16.699284 -16.699284 0.45812745 0.53243571 0.40643633 0.43551032 -16.699284 0 1128900 -16.699284 -16.699284 -4.0353688e-06 0.00064507056 -0.0004651434 -0.00019203326 -16.699284 0 1129000 -16.699284 -16.699284 -4.173583e-07 4.9754344e-07 -2.5858303e-06 8.3621198e-07 -16.699284 0 1129064 -16.699284 -16.699284 -9.9984317e-09 -7.6754539e-07 6.4436408e-07 9.3186018e-08 -16.699284 0 Loop time of 1.71782 on 1 procs for 619 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 = -16.6989639249 -16.6992835989 -16.6992835989 Force two-norm initial, final = 0.096791 6.05767e-10 Force max component initial, final = 0.0861881 4.51946e-10 Final line search alpha, max atom move = 1 4.51946e-10 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4004 | 1.4004 | 1.4004 | 0.0 | 81.52 Neigh | 0.015382 | 0.015382 | 0.015382 | 0.0 | 0.90 Comm | 0.1354 | 0.1354 | 0.1354 | 0.0 | 7.88 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.04 Other | | 0.1658 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 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 : 1129064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129064 -16.691198 -16.691198 67.968934 -36.897698 40.161111 200.64339 -16.691198 0 1129100 -16.691731 -16.691731 3.5686656 -12.442949 0.9912851 22.157661 -16.691731 0 1129200 -16.691764 -16.691764 -0.089658576 0.69639436 -0.14421529 -0.8211548 -16.691764 0 1129300 -16.691764 -16.691764 0.0073674827 0.013477561 0.0079724635 0.00065242355 -16.691764 0 1129400 -16.691764 -16.691764 2.8551462e-05 0.00010711702 3.9580783e-06 -2.5420709e-05 -16.691764 0 1129500 -16.691764 -16.691764 1.0124373e-05 1.9463318e-06 1.8865629e-05 9.5611582e-06 -16.691764 0 1129600 -16.691764 -16.691764 6.9338654e-08 -1.4565087e-08 1.4943535e-07 7.3145699e-08 -16.691764 0 1129700 -16.691764 -16.691764 -2.0809344e-09 2.5560328e-09 -3.8498292e-09 -4.9490069e-09 -16.691764 0 1129744 -16.691764 -16.691764 -5.8401297e-10 -1.1461713e-09 -1.8802329e-10 -4.1784437e-10 -16.691764 0 Loop time of 2.10184 on 1 procs for 680 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 = -16.6911975475 -16.6917640613 -16.6917640613 Force two-norm initial, final = 0.129739 7.50448e-13 Force max component initial, final = 0.118123 6.75101e-13 Final line search alpha, max atom move = 1 6.75101e-13 Iterations, force evaluations = 680 1359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7793 | 1.7793 | 1.7793 | 0.0 | 84.66 Neigh | 0.020951 | 0.020951 | 0.020951 | 0.0 | 1.00 Comm | 0.059056 | 0.059056 | 0.059056 | 0.0 | 2.81 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.01 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.04 Other | | 0.2415 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 Neighbor list builds = 18 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 : 1129744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129744 -16.697686 -16.697686 -50.908451 -10.004612 2.9648624 -145.6856 -16.697686 0 1129800 -16.69803 -16.69803 8.1337451 -1.986827 13.649902 12.73816 -16.69803 0 1129900 -16.698036 -16.698036 0.11713098 0.29496363 -0.33207707 0.3885064 -16.698036 0 1130000 -16.698036 -16.698036 -0.09237944 -0.017592153 -0.10468055 -0.15486562 -16.698036 0 1130100 -16.698036 -16.698036 0.0088644618 0.0082365995 0.0094104011 0.0089463848 -16.698036 0 1130200 -16.698036 -16.698036 -0.0013080145 -0.0049035367 0.0028341066 -0.0018546134 -16.698036 0 1130300 -16.698036 -16.698036 4.0913648e-05 6.3850343e-05 4.1979243e-05 1.6911359e-05 -16.698036 0 1130400 -16.698036 -16.698036 -4.9960232e-07 -3.6249959e-06 -1.6300211e-06 3.7562101e-06 -16.698036 0 1130457 -16.698036 -16.698036 -4.1105634e-10 -3.8089916e-08 2.0397345e-08 1.6459402e-08 -16.698036 0 Loop time of 1.54956 on 1 procs for 713 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6976856188 -16.6980364876 -16.6980364876 Force two-norm initial, final = 0.0915155 1.45187e-10 Force max component initial, final = 0.0857951 3.34316e-11 Final line search alpha, max atom move = 0.5 1.67158e-11 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3101 | 1.3101 | 1.3101 | 0.0 | 84.55 Neigh | 0.015761 | 0.015761 | 0.015761 | 0.0 | 1.02 Comm | 0.057066 | 0.057066 | 0.057066 | 0.0 | 3.68 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.05 Other | | 0.1656 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 1130457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130457 -16.689844 -16.689844 68.84192 -39.274428 44.600827 201.19936 -16.689844 0 1130500 -16.6904 -16.6904 -7.6118745 4.0355003 -20.979591 -5.891533 -16.6904 0 1130600 -16.690419 -16.690419 -0.53409387 -0.24010321 -0.5512981 -0.81088029 -16.690419 0 1130700 -16.690419 -16.690419 -0.070751643 -0.0085657787 -0.078795578 -0.12489357 -16.690419 0 1130800 -16.690419 -16.690419 3.3513917e-05 9.1474962e-05 0.0028792248 -0.002870158 -16.690419 0 1130812 -16.690419 -16.690419 -2.1629488e-07 -1.5962974e-07 1.5292517e-06 -2.0185066e-06 -16.690419 0 Loop time of 0.884841 on 1 procs for 355 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6898442422 -16.6904190973 -16.6904190973 Force two-norm initial, final = 0.130938 1.17157e-07 Force max component initial, final = 0.118456 2.28621e-08 Final line search alpha, max atom move = 0.5 1.14311e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71756 | 0.71756 | 0.71756 | 0.0 | 81.09 Neigh | 0.020311 | 0.020311 | 0.020311 | 0.0 | 2.30 Comm | 0.039763 | 0.039763 | 0.039763 | 0.0 | 4.49 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.05 Other | | 0.1067 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 Neighbor list builds = 17 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 : 1130812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130812 -16.682321 -16.682321 70.22037 -34.050204 39.847585 204.86373 -16.682321 0 1130900 -16.682892 -16.682892 -0.77642416 -0.90164938 -0.52768294 -0.89994016 -16.682892 0 1131000 -16.682894 -16.682894 -0.011009565 7.191283e-05 -0.099604558 0.066503949 -16.682894 0 1131100 -16.682894 -16.682894 -0.00082300187 0.007795036 -0.0010877763 -0.0091762654 -16.682894 0 1131200 -16.682894 -16.682894 -0.00025893886 -0.00019613576 -0.00031707872 -0.00026360208 -16.682894 0 1131300 -16.682894 -16.682894 -1.4172996e-06 -1.3573365e-06 -1.0864453e-06 -1.8081171e-06 -16.682894 0 1131379 -16.682894 -16.682894 -3.4998415e-09 -1.9012122e-09 -2.7412841e-09 -5.8570283e-09 -16.682894 0 Loop time of 1.81258 on 1 procs for 567 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 = -16.6823214041 -16.682894063 -16.682894063 Force two-norm initial, final = 0.131819 5.90167e-12 Force max component initial, final = 0.120652 3.44926e-12 Final line search alpha, max atom move = 1 3.44926e-12 Iterations, force evaluations = 567 1133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5281 | 1.5281 | 1.5281 | 0.0 | 84.31 Neigh | 0.025336 | 0.025336 | 0.025336 | 0.0 | 1.40 Comm | 0.1071 | 0.1071 | 0.1071 | 0.0 | 5.91 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.03 Other | | 0.1513 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 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 : 1131379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131379 -16.675637 -16.675637 62.404041 -30.102817 33.865857 183.44908 -16.675637 0 1131400 -16.676051 -16.676051 3.7738662 5.3603568 3.4293164 2.5319255 -16.676051 0 1131500 -16.676104 -16.676104 0.093113767 -0.24431609 0.55884913 -0.035191741 -16.676104 0 1131600 -16.676104 -16.676104 -0.014816383 -0.019465287 -0.020114298 -0.0048695635 -16.676104 0 1131700 -16.676104 -16.676104 -0.00080286751 -0.0010696483 -0.0011473015 -0.00019165271 -16.676104 0 1131741 -16.676104 -16.676104 -7.6002758e-06 -4.2993137e-06 -1.1266021e-05 -7.2354932e-06 -16.676104 0 Loop time of 0.988683 on 1 procs for 362 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6756374255 -16.6761042849 -16.6761042849 Force two-norm initial, final = 0.117925 2.44686e-07 Force max component initial, final = 0.108077 4.90878e-08 Final line search alpha, max atom move = 0.5 2.45439e-08 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76323 | 0.76323 | 0.76323 | 0.0 | 77.20 Neigh | 0.058458 | 0.058458 | 0.058458 | 0.0 | 5.91 Comm | 0.050449 | 0.050449 | 0.050449 | 0.0 | 5.10 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.04 Other | | 0.1161 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 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 : 1131741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131741 -16.670072 -16.670072 53.099088 -23.012293 27.3497 154.95986 -16.670072 0 1131800 -16.6704 -16.6704 -1.49592 0.7673235 -2.564065 -2.6910185 -16.6704 0 1131900 -16.670405 -16.670405 -0.34726287 -0.50107082 -0.40199134 -0.13872643 -16.670405 0 1132000 -16.670405 -16.670405 -0.22983159 -0.34848113 -0.30624377 -0.03476988 -16.670405 0 1132100 -16.670405 -16.670405 -0.056303826 -0.054031388 -0.054651161 -0.060228927 -16.670405 0 1132200 -16.670405 -16.670405 -0.0018264339 -0.00067367195 -0.0014567406 -0.0033488892 -16.670405 0 1132300 -16.670405 -16.670405 -0.0015197188 -0.00082463178 -0.0024167848 -0.0013177396 -16.670405 0 1132400 -16.670405 -16.670405 6.7323069e-05 -6.8812684e-05 0.00019336655 7.7415344e-05 -16.670405 0 1132447 -16.670405 -16.670405 -2.5612599e-08 -3.6861504e-07 -4.8256867e-07 7.7434591e-07 -16.670405 0 Loop time of 1.51766 on 1 procs for 706 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6700719816 -16.670404839 -16.670404839 Force two-norm initial, final = 0.0992054 1.03671e-08 Force max component initial, final = 0.0913208 2.0162e-09 Final line search alpha, max atom move = 0.5 1.0081e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2405 | 1.2405 | 1.2405 | 0.0 | 81.74 Neigh | 0.013145 | 0.013145 | 0.013145 | 0.0 | 0.87 Comm | 0.080698 | 0.080698 | 0.080698 | 0.0 | 5.32 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.05 Other | | 0.1824 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63066 ave 63066 max 63066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63066 Ave neighs/atom = 543.672 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 : 1132447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132447 -16.665773 -16.665773 39.231038 -19.034097 19.502135 117.22508 -16.665773 0 1132500 -16.665967 -16.665967 -1.4820351 -2.9421597 4.2454175 -5.7493631 -16.665967 0 1132600 -16.665974 -16.665974 -1.4616113 -2.1915264 -1.0951412 -1.0981663 -16.665974 0 1132700 -16.665974 -16.665974 -0.28234626 -0.461453 -0.16602252 -0.21956326 -16.665974 0 1132800 -16.665975 -16.665975 0.012493852 0.13322209 -0.20396192 0.10822139 -16.665975 0 1132899 -16.665975 -16.665975 -0.0023056695 -0.0035793825 -0.0025308525 -0.0008067735 -16.665975 0 Loop time of 0.689923 on 1 procs for 452 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6657731423 -16.6659745037 -16.6659745037 Force two-norm initial, final = 0.0752314 3.20806e-06 Force max component initial, final = 0.0691017 2.1105e-06 Final line search alpha, max atom move = 1 2.1105e-06 Iterations, force evaluations = 452 903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57888 | 0.57888 | 0.57888 | 0.0 | 83.90 Neigh | 0.0093482 | 0.0093482 | 0.0093482 | 0.0 | 1.35 Comm | 0.025905 | 0.025905 | 0.025905 | 0.0 | 3.75 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.07 Other | | 0.07523 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 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 : 1132899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132899 -16.662804 -16.662804 26.666089 -14.075165 13.561377 80.512054 -16.662804 0 1132900 -16.662809 -16.662809 -19.977917 -24.21082 -17.935684 -17.787248 -16.662809 0 1133000 -16.6629 -16.6629 0.55718564 0.11106995 1.2009506 0.35953642 -16.6629 0 1133100 -16.6629 -16.6629 0.11679342 0.0040495433 0.3043867 0.041944009 -16.6629 0 1133200 -16.6629 -16.6629 -0.0061987781 0.0024804877 -0.051874932 0.03079811 -16.6629 0 1133300 -16.6629 -16.6629 0.0002219762 0.0014722263 0.00055465377 -0.0013609515 -16.6629 0 1133400 -16.6629 -16.6629 1.2488562e-06 5.0312556e-07 7.3270491e-07 2.5107381e-06 -16.6629 0 1133500 -16.6629 -16.6629 -3.5442059e-08 -5.01479e-08 -1.6297632e-08 -3.9880644e-08 -16.6629 0 1133547 -16.6629 -16.6629 3.5338325e-09 1.6509131e-10 1.3184711e-09 9.117935e-09 -16.6629 0 Loop time of 1.40883 on 1 procs for 648 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6628040429 -16.6629001432 -16.6629001432 Force two-norm initial, final = 0.051804 5.48538e-12 Force max component initial, final = 0.0474703 5.37592e-12 Final line search alpha, max atom move = 1 5.37592e-12 Iterations, force evaluations = 648 1295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1888 | 1.1888 | 1.1888 | 0.0 | 84.39 Neigh | 0.0083058 | 0.0083058 | 0.0083058 | 0.0 | 0.59 Comm | 0.051163 | 0.051163 | 0.051163 | 0.0 | 3.63 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.05 Other | | 0.1597 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 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 : 1133547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133547 -16.661186 -16.661186 15.548175 -6.5771167 7.4253957 45.796245 -16.661186 0 1133600 -16.661216 -16.661216 -3.6122258 -3.7715079 -1.8542823 -5.2108871 -16.661216 0 1133700 -16.661216 -16.661216 -0.0096340809 -0.048451221 -0.012288552 0.03183753 -16.661216 0 1133800 -16.661216 -16.661216 0.0043694579 -0.0043292802 0.0056315615 0.011806092 -16.661216 0 1133900 -16.661216 -16.661216 -0.00040657748 -0.0079211934 0.0089241136 -0.0022226526 -16.661216 0 1133948 -16.661216 -16.661216 0.0027163819 0.0035994254 0.0036022316 0.0009474886 -16.661216 0 Loop time of 1.2385 on 1 procs for 401 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 = -16.6611863607 -16.6612163153 -16.6612163153 Force two-norm initial, final = 0.0292034 3.0646e-06 Force max component initial, final = 0.0270055 2.12436e-06 Final line search alpha, max atom move = 1 2.12436e-06 Iterations, force evaluations = 401 801 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0341 | 1.0341 | 1.0341 | 0.0 | 83.50 Neigh | 0.016079 | 0.016079 | 0.016079 | 0.0 | 1.30 Comm | 0.064351 | 0.064351 | 0.064351 | 0.0 | 5.20 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.01 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.04 Other | | 0.1234 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133948 -16.66092 -16.66092 2.74357 -1.2554352 1.3242645 8.1618806 -16.66092 0 1134000 -16.660921 -16.660921 -0.037870503 0.0064468414 -0.10353167 -0.016526679 -16.660921 0 1134100 -16.660921 -16.660921 -0.0024917932 -0.00036712291 -0.0011907134 -0.0059175433 -16.660921 0 1134200 -16.660921 -16.660921 -7.0042789e-05 7.0568618e-05 -0.00018439753 -9.629946e-05 -16.660921 0 1134300 -16.660921 -16.660921 -5.3900931e-08 2.3968076e-07 7.5146262e-08 -4.7652982e-07 -16.660921 0 1134303 -16.660921 -16.660921 -1.2040981e-10 -2.6732659e-08 3.3351651e-08 -6.9802216e-09 -16.660921 0 Loop time of 0.683378 on 1 procs for 355 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 = -16.660920162 -16.6609211497 -16.6609211497 Force two-norm initial, final = 0.00521993 1.41438e-10 Force max component initial, final = 0.00481338 3.72764e-11 Final line search alpha, max atom move = 0.5 1.86382e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56046 | 0.56046 | 0.56046 | 0.0 | 82.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048221 | 0.048221 | 0.048221 | 0.0 | 7.06 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.01 Modify | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.06 Other | | 0.07422 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 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 : 1134303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134303 -16.662004 -16.662004 -10.007134 4.1141908 -4.8002212 -29.335372 -16.662004 0 1134400 -16.662016 -16.662016 -0.015096356 -0.032503742 -0.012942553 0.00015722681 -16.662016 0 1134500 -16.662016 -16.662016 -0.00046347749 0.00017379598 0.0014118725 -0.0029761009 -16.662016 0 1134600 -16.662016 -16.662016 6.7856638e-05 7.7119087e-05 8.812417e-05 3.8326655e-05 -16.662016 0 1134696 -16.662016 -16.662016 6.7766879e-06 1.0250278e-05 4.1055373e-06 5.9742489e-06 -16.662016 0 Loop time of 1.16705 on 1 procs for 393 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 = -16.6620040971 -16.662016222 -16.662016222 Force two-norm initial, final = 0.0186378 7.43933e-09 Force max component initial, final = 0.0173005 6.0447e-09 Final line search alpha, max atom move = 1 6.0447e-09 Iterations, force evaluations = 393 785 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0289 | 1.0289 | 1.0289 | 0.0 | 88.16 Neigh | 0.0047848 | 0.0047848 | 0.0047848 | 0.0 | 0.41 Comm | 0.022263 | 0.022263 | 0.022263 | 0.0 | 1.91 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.03 Other | | 0.1106 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 1134696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134696 -16.66444 -16.66444 -19.835703 11.519989 -10.0058 -61.021299 -16.66444 0 1134700 -16.664477 -16.664477 23.089498 21.680237 52.737867 -5.1496105 -16.664477 0 1134800 -16.664499 -16.664499 -0.44294865 -1.1584029 -0.6282208 0.45777778 -16.664499 0 1134900 -16.664499 -16.664499 -0.022783068 -0.10607039 0.011397338 0.026323853 -16.664499 0 1135000 -16.664499 -16.664499 0.020627057 0.026051529 0.020643245 0.015186396 -16.664499 0 1135100 -16.664499 -16.664499 -0.00065823681 -0.0024259291 -1.9857913e-06 0.00045320448 -16.664499 0 1135200 -16.664499 -16.664499 4.8703936e-05 4.3663205e-07 5.2600652e-05 9.3074523e-05 -16.664499 0 1135300 -16.664499 -16.664499 1.1880651e-07 -2.2744004e-08 4.6634045e-07 -8.7176922e-08 -16.664499 0 1135325 -16.664499 -16.664499 -1.4499459e-07 -4.0321813e-08 -6.0943234e-07 2.1477037e-07 -16.664499 0 Loop time of 1.75927 on 1 procs for 629 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 = -16.6644397399 -16.6644991082 -16.6644991082 Force two-norm initial, final = 0.0393259 3.83885e-10 Force max component initial, final = 0.0359852 3.59355e-10 Final line search alpha, max atom move = 1 3.59355e-10 Iterations, force evaluations = 629 1257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4377 | 1.4377 | 1.4377 | 0.0 | 81.72 Neigh | 0.004463 | 0.004463 | 0.004463 | 0.0 | 0.25 Comm | 0.09883 | 0.09883 | 0.09883 | 0.0 | 5.62 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.04 Other | | 0.2174 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 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 : 1135325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135325 -16.66821 -16.66821 -32.509506 14.177522 -15.406522 -96.299518 -16.66821 0 1135400 -16.668353 -16.668353 0.73322121 0.62215565 1.5729934 0.0045146104 -16.668353 0 1135500 -16.668354 -16.668354 -0.18164392 -0.16454204 -0.052324045 -0.32806566 -16.668354 0 1135600 -16.668354 -16.668354 0.040928623 0.16814423 0.10791182 -0.15327018 -16.668354 0 1135700 -16.668354 -16.668354 0.00018680161 0.00041613196 6.4928771e-05 7.9344096e-05 -16.668354 0 1135734 -16.668354 -16.668354 -1.1637129e-05 -1.3128533e-06 -1.7877562e-05 -1.5720972e-05 -16.668354 0 Loop time of 0.999207 on 1 procs for 409 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 = -16.6682101279 -16.6683539449 -16.6683539449 Force two-norm initial, final = 0.0614713 4.02166e-07 Force max component initial, final = 0.0567828 9.27345e-08 Final line search alpha, max atom move = 0.5 4.63673e-08 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84312 | 0.84312 | 0.84312 | 0.0 | 84.38 Neigh | 0.0078743 | 0.0078743 | 0.0078743 | 0.0 | 0.79 Comm | 0.055775 | 0.055775 | 0.055775 | 0.0 | 5.58 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.05 Other | | 0.09187 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62986 ave 62986 max 62986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62986 Ave neighs/atom = 542.983 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 : 1135734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135734 -16.67327 -16.67327 -42.681113 19.887734 -20.781186 -127.14989 -16.67327 0 1135800 -16.673522 -16.673522 -2.8239657 -2.388395 -3.5459862 -2.5375159 -16.673522 0 1135900 -16.673524 -16.673524 -0.027994103 0.087826309 -0.20645228 0.03464366 -16.673524 0 1136000 -16.673524 -16.673524 -0.010456988 0.10877344 -0.28459574 0.14445134 -16.673524 0 1136100 -16.673524 -16.673524 -0.00042467771 0.00039339345 0.0047528615 -0.0064202881 -16.673524 0 1136200 -16.673524 -16.673524 -0.0036890477 0.0016596379 -0.0056010857 -0.0071256953 -16.673524 0 1136285 -16.673524 -16.673524 0.0012742164 0.00018941973 0.0017082081 0.0019250213 -16.673524 0 Loop time of 1.07934 on 1 procs for 551 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 = -16.6732696497 -16.6735238928 -16.6735238928 Force two-norm initial, final = 0.0812885 1.53069e-06 Force max component initial, final = 0.0749599 1.1349e-06 Final line search alpha, max atom move = 1 1.1349e-06 Iterations, force evaluations = 551 1101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91241 | 0.91241 | 0.91241 | 0.0 | 84.53 Neigh | 0.020867 | 0.020867 | 0.020867 | 0.0 | 1.93 Comm | 0.036659 | 0.036659 | 0.036659 | 0.0 | 3.40 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.06 Other | | 0.1086 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62986 ave 62986 max 62986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62986 Ave neighs/atom = 542.983 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 : 1136285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136285 -16.679501 -16.679501 -52.302844 23.706002 -27.200361 -153.41417 -16.679501 0 1136300 -16.679812 -16.679812 26.02527 -6.2043061 52.863031 31.417085 -16.679812 0 1136400 -16.679878 -16.679878 -0.18937964 -0.62056393 0.098914707 -0.046489691 -16.679878 0 1136500 -16.679878 -16.679878 0.018951794 0.051153522 -0.0092420514 0.014943911 -16.679878 0 1136600 -16.679878 -16.679878 3.7318526e-05 4.0863698e-05 4.6055554e-05 2.5036327e-05 -16.679878 0 1136700 -16.679878 -16.679878 -6.4382003e-06 -1.165478e-05 -5.4926652e-06 -2.1671561e-06 -16.679878 0 1136800 -16.679878 -16.679878 -8.0180924e-07 1.3234207e-06 -2.9240285e-06 -8.0481989e-07 -16.679878 0 1136900 -16.679878 -16.679878 -8.2352788e-07 -2.620463e-07 -1.5473888e-06 -6.6114852e-07 -16.679878 0 1136991 -16.679878 -16.679878 -1.0699472e-09 1.3295698e-08 -2.3733674e-08 7.2281335e-09 -16.679878 0 Loop time of 1.61678 on 1 procs for 706 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 = -16.6795006582 -16.6798782346 -16.6798782346 Force two-norm initial, final = 0.0982844 1.1528e-10 Force max component initial, final = 0.0904218 2.83969e-11 Final line search alpha, max atom move = 0.5 1.41984e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3458 | 1.3458 | 1.3458 | 0.0 | 83.24 Neigh | 0.017758 | 0.017758 | 0.017758 | 0.0 | 1.10 Comm | 0.046053 | 0.046053 | 0.046053 | 0.0 | 2.85 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.05 Other | | 0.2062 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63026 ave 63026 max 63026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63026 Ave neighs/atom = 543.328 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 : 1136991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136991 -16.686665 -16.686665 -59.272505 27.897006 -32.734732 -172.97979 -16.686665 0 1137000 -16.687012 -16.687012 -53.499254 -126.07919 14.166073 -48.584648 -16.687012 0 1137100 -16.687153 -16.687153 -0.89458748 0.12347965 -0.61024464 -2.1969975 -16.687153 0 1137200 -16.687153 -16.687153 -0.076946645 -8.3752435e-05 -0.072827122 -0.15792906 -16.687153 0 1137300 -16.687153 -16.687153 -0.012927254 -0.026630046 -0.011047498 -0.0011042177 -16.687153 0 1137400 -16.687153 -16.687153 0.0049252783 0.004990527 0.0051822879 0.00460302 -16.687153 0 1137443 -16.687153 -16.687153 -0.00083741991 0.0011561326 0.001525098 -0.0051934903 -16.687153 0 Loop time of 1.06301 on 1 procs for 452 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6866647714 -16.687153194 -16.687153194 Force two-norm initial, final = 0.111133 3.48446e-06 Force max component initial, final = 0.101924 3.06026e-06 Final line search alpha, max atom move = 1 3.06026e-06 Iterations, force evaluations = 452 903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93988 | 0.93988 | 0.93988 | 0.0 | 88.42 Neigh | 0.0082512 | 0.0082512 | 0.0082512 | 0.0 | 0.78 Comm | 0.02827 | 0.02827 | 0.02827 | 0.0 | 2.66 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.05 Other | | 0.08596 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63026 ave 63026 max 63026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63026 Ave neighs/atom = 543.328 Neighbor list builds = 7 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 : 1137443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137443 -16.694322 -16.694322 -60.913874 32.882373 -36.607868 -179.01613 -16.694322 0 1137500 -16.694849 -16.694849 -2.2278245 1.6693015 -5.8012411 -2.5515339 -16.694849 0 1137600 -16.694858 -16.694858 0.11112703 0.2504893 -0.39734188 0.48023366 -16.694858 0 1137700 -16.694858 -16.694858 -0.027400513 -0.14296925 -0.13789877 0.19866649 -16.694858 0 1137800 -16.694858 -16.694858 0.002685356 -0.0030018878 0.014129251 -0.0030712955 -16.694858 0 1137900 -16.694858 -16.694858 2.8584537e-06 -7.0264953e-05 -2.1217896e-05 0.00010005821 -16.694858 0 1137932 -16.694858 -16.694858 -4.5801809e-07 -2.3773177e-07 -2.3946496e-07 -8.9685752e-07 -16.694858 0 Loop time of 0.948847 on 1 procs for 489 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 = -16.6943223012 -16.694858142 -16.694858142 Force two-norm initial, final = 0.11581 3.94827e-09 Force max component initial, final = 0.105446 8.23299e-10 Final line search alpha, max atom move = 0.5 4.11649e-10 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80318 | 0.80318 | 0.80318 | 0.0 | 84.65 Neigh | 0.01738 | 0.01738 | 0.01738 | 0.0 | 1.83 Comm | 0.032384 | 0.032384 | 0.032384 | 0.0 | 3.41 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.06 Other | | 0.09517 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63114 ave 63114 max 63114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63114 Ave neighs/atom = 544.086 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 : 1137932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137932 -16.701649 -16.701649 -57.208855 35.733426 -39.900988 -167.459 -16.701649 0 1138000 -16.702116 -16.702116 5.2793851 1.5690293 -2.1704663 16.439592 -16.702116 0 1138100 -16.702124 -16.702124 0.091297651 -0.57567286 0.18253361 0.66703219 -16.702124 0 1138200 -16.702124 -16.702124 0.21908094 -0.10954786 0.37356274 0.39322794 -16.702124 0 1138300 -16.702124 -16.702124 -0.085264547 -0.01942034 -0.14201527 -0.094358027 -16.702124 0 1138400 -16.702124 -16.702124 -4.6472207e-05 6.3428232e-05 -0.00010493643 -9.790842e-05 -16.702124 0 1138500 -16.702124 -16.702124 -6.2094687e-06 -3.9226143e-06 -6.4139369e-06 -8.291855e-06 -16.702124 0 1138600 -16.702124 -16.702124 1.2218902e-06 8.6058616e-07 7.2907989e-07 2.0760046e-06 -16.702124 0 1138700 -16.702124 -16.702124 -1.7282025e-08 -3.249251e-08 3.6843465e-08 -5.619703e-08 -16.702124 0 1138770 -16.702124 -16.702124 8.2174834e-09 1.0960423e-08 1.3370886e-08 3.2114068e-10 -16.702124 0 Loop time of 1.59441 on 1 procs for 838 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7016485158 -16.7021244527 -16.7021244527 Force two-norm initial, final = 0.109612 1.17621e-11 Force max component initial, final = 0.0986052 7.87161e-12 Final line search alpha, max atom move = 1 7.87161e-12 Iterations, force evaluations = 838 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3552 | 1.3552 | 1.3552 | 0.0 | 85.00 Neigh | 0.013169 | 0.013169 | 0.013169 | 0.0 | 0.83 Comm | 0.062532 | 0.062532 | 0.062532 | 0.0 | 3.92 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 0.06 Other | | 0.1624 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138770 -16.707418 -16.707418 -44.174417 37.435269 -40.524341 -129.43418 -16.707418 0 1138800 -16.707683 -16.707683 -1.4235517 -16.084391 -0.9789321 12.792668 -16.707683 0 1138900 -16.707703 -16.707703 -0.69928968 0.058880631 -0.44536692 -1.7113828 -16.707703 0 1139000 -16.707703 -16.707703 -0.0073933383 -0.010570173 -0.0049296867 -0.0066801549 -16.707703 0 1139077 -16.707703 -16.707703 0.014923028 0.019197858 0.0090651443 0.016506082 -16.707703 0 Loop time of 0.511068 on 1 procs for 307 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 = -16.7074182836 -16.7077034536 -16.7077034536 Force two-norm initial, final = 0.0874579 1.61612e-05 Force max component initial, final = 0.0761917 1.12962e-05 Final line search alpha, max atom move = 1 1.12962e-05 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42818 | 0.42818 | 0.42818 | 0.0 | 83.78 Neigh | 0.0074441 | 0.0074441 | 0.0074441 | 0.0 | 1.46 Comm | 0.018991 | 0.018991 | 0.018991 | 0.0 | 3.72 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.06 Other | | 0.05604 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139077 -16.710071 -16.710071 -19.092644 38.287092 -37.033319 -58.531707 -16.710071 0 1139100 -16.710127 -16.710127 8.0773835 17.040235 -0.82494358 8.0168592 -16.710127 0 1139200 -16.710131 -16.710131 0.8541193 0.30613254 1.0613756 1.1948497 -16.710131 0 1139300 -16.710131 -16.710131 -0.13769553 -0.12078782 0.20307351 -0.49537227 -16.710131 0 1139400 -16.710131 -16.710131 -0.077365255 -0.037349174 -0.36668609 0.1719395 -16.710131 0 1139500 -16.710131 -16.710131 0.022388945 0.01203284 0.011330291 0.043803704 -16.710131 0 1139600 -16.710131 -16.710131 -0.0037366584 -0.0047476118 -0.0048662971 -0.0015960662 -16.710131 0 1139700 -16.710131 -16.710131 -8.3578405e-05 0.0014393326 0.0014755279 -0.0031655957 -16.710131 0 1139800 -16.710131 -16.710131 3.0854776e-05 0.0016057478 -0.0012173894 -0.00029579401 -16.710131 0 1139900 -16.710131 -16.710131 3.5232762e-05 7.6358328e-05 -7.0320076e-05 9.9660034e-05 -16.710131 0 1140000 -16.710131 -16.710131 -4.7012889e-08 -1.7831397e-07 2.9302581e-07 -2.5575051e-07 -16.710131 0 1140100 -16.710131 -16.710131 2.3403739e-08 2.6880664e-08 -4.1723992e-08 8.5054545e-08 -16.710131 0 1140105 -16.710131 -16.710131 -2.093877e-08 -2.20874e-08 -5.2033373e-09 -3.5525572e-08 -16.710131 0 Loop time of 2.31463 on 1 procs for 1028 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 = -16.7100712142 -16.7101312579 -16.7101312579 Force two-norm initial, final = 0.0483052 2.52023e-11 Force max component initial, final = 0.0344471 2.09083e-11 Final line search alpha, max atom move = 1 2.09083e-11 Iterations, force evaluations = 1028 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9442 | 1.9442 | 1.9442 | 0.0 | 83.99 Neigh | 0.0049212 | 0.0049212 | 0.0049212 | 0.0 | 0.21 Comm | 0.08001 | 0.08001 | 0.08001 | 0.0 | 3.46 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.01 Modify | 0.0095325 | 0.0095325 | 0.0095325 | 0.0 | 0.41 Other | | 0.2757 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140105 -16.708297 -16.708297 15.447255 35.253957 -30.259595 41.347404 -16.708297 0 1140200 -16.708325 -16.708325 0.29760666 -0.023513268 0.40394485 0.51238839 -16.708325 0 1140300 -16.708325 -16.708325 -0.038136222 -0.074161657 0.016649397 -0.056896405 -16.708325 0 1140400 -16.708325 -16.708325 -0.0085928147 -0.0015819924 0.0022382216 -0.026434673 -16.708325 0 1140500 -16.708325 -16.708325 -0.0064637578 -0.015173082 0.0012509508 -0.0054691425 -16.708325 0 1140509 -16.708325 -16.708325 0.0029437235 0.014378555 -0.0092162761 0.0036688913 -16.708325 0 Loop time of 1.28016 on 1 procs for 404 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 = -16.7082968332 -16.7083254624 -16.7083254624 Force two-norm initial, final = 0.037711 1.06839e-05 Force max component initial, final = 0.0243315 8.46112e-06 Final line search alpha, max atom move = 1 8.46112e-06 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1087 | 1.1087 | 1.1087 | 0.0 | 86.61 Neigh | 0.002939 | 0.002939 | 0.002939 | 0.0 | 0.23 Comm | 0.069713 | 0.069713 | 0.069713 | 0.0 | 5.45 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.03 Other | | 0.09825 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 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 : 1140509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140509 -16.701896 -16.701896 54.738411 29.684618 -18.738631 153.26925 -16.701896 0 1140600 -16.702241 -16.702241 -1.4828099 0.35964165 -1.8456094 -2.9624619 -16.702241 0 1140700 -16.702242 -16.702242 0.12764768 0.086078343 0.31053731 -0.013672615 -16.702242 0 1140800 -16.702242 -16.702242 0.091288503 0.10857673 0.17155642 -0.0062676331 -16.702242 0 1140900 -16.702242 -16.702242 0.0023036219 0.014433571 0.023971281 -0.031493986 -16.702242 0 1141000 -16.702242 -16.702242 0.0016946662 0.0016432248 0.0016135198 0.0018272539 -16.702242 0 1141100 -16.702242 -16.702242 -2.4001033e-06 -9.4197912e-05 -0.00014943718 0.00023643478 -16.702242 0 1141200 -16.702242 -16.702242 -7.833939e-06 -7.19857e-06 -6.3659267e-06 -9.9373205e-06 -16.702242 0 1141219 -16.702242 -16.702242 -2.7750339e-08 -3.3233704e-07 -3.9605189e-07 6.4513792e-07 -16.702242 0 Loop time of 1.43846 on 1 procs for 710 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7018956283 -16.7022424462 -16.7022424462 Force two-norm initial, final = 0.0983535 1.82816e-09 Force max component initial, final = 0.0902 3.79646e-10 Final line search alpha, max atom move = 0.5 1.89823e-10 Iterations, force evaluations = 710 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2144 | 1.2144 | 1.2144 | 0.0 | 84.42 Neigh | 0.031322 | 0.031322 | 0.031322 | 0.0 | 2.18 Comm | 0.057626 | 0.057626 | 0.057626 | 0.0 | 4.01 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.05 Other | | 0.1342 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63106 ave 63106 max 63106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63106 Ave neighs/atom = 544.017 Neighbor list builds = 17 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141219 -16.692067 -16.692067 85.419886 18.743186 -8.5990927 246.11556 -16.692067 0 1141300 -16.692917 -16.692917 0.073831987 -1.1978031 2.6898362 -1.2705371 -16.692917 0 1141400 -16.69292 -16.69292 0.2434147 0.82264041 0.10753672 -0.19993302 -16.69292 0 1141500 -16.69292 -16.69292 0.093325957 -0.29348262 0.36048008 0.21298041 -16.69292 0 1141600 -16.692921 -16.692921 0.013443231 0.20419586 0.00096382605 -0.16482999 -16.692921 0 1141700 -16.692921 -16.692921 -0.0010420029 0.0046707194 -0.0083737551 0.00057702708 -16.692921 0 1141776 -16.692921 -16.692921 -7.110167e-05 -0.00037829194 0.0001226696 4.2317335e-05 -16.692921 0 Loop time of 1.32139 on 1 procs for 557 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 = -16.6920672489 -16.692920529 -16.692920529 Force two-norm initial, final = 0.154886 3.60744e-07 Force max component initial, final = 0.144877 2.22789e-07 Final line search alpha, max atom move = 1 2.22789e-07 Iterations, force evaluations = 557 1113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0776 | 1.0776 | 1.0776 | 0.0 | 81.55 Neigh | 0.021874 | 0.021874 | 0.021874 | 0.0 | 1.66 Comm | 0.049193 | 0.049193 | 0.049193 | 0.0 | 3.72 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.05 Other | | 0.172 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63066 ave 63066 max 63066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63066 Ave neighs/atom = 543.672 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 : 1141776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141776 -16.680633 -16.680633 102.86683 5.5984511 -0.44535003 303.44739 -16.680633 0 1141800 -16.681778 -16.681778 -8.0156046 43.459865 -49.140177 -18.366501 -16.681778 0 1141900 -16.681876 -16.681876 -4.61782 -5.4383918 -2.9734703 -5.441598 -16.681876 0 1142000 -16.681877 -16.681877 -0.048812691 0.23856853 -1.3775907 0.99258406 -16.681877 0 1142100 -16.681877 -16.681877 0.41659554 0.28459062 0.30242968 0.66276632 -16.681877 0 1142200 -16.681877 -16.681877 -0.0098683126 -0.0064061765 -0.01182587 -0.011372891 -16.681877 0 1142224 -16.681877 -16.681877 -0.0040605018 0.0090774909 -0.010141947 -0.01111705 -16.681877 0 Loop time of 0.938992 on 1 procs for 448 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 = -16.68063261 -16.6818772167 -16.6818772167 Force two-norm initial, final = 0.190279 1.03905e-05 Force max component initial, final = 0.178696 6.54613e-06 Final line search alpha, max atom move = 1 6.54613e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74311 | 0.74311 | 0.74311 | 0.0 | 79.14 Neigh | 0.082216 | 0.082216 | 0.082216 | 0.0 | 8.76 Comm | 0.029406 | 0.029406 | 0.029406 | 0.0 | 3.13 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.05 Other | | 0.08363 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63090 ave 63090 max 63090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63090 Ave neighs/atom = 543.879 Neighbor list builds = 27 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142224 -16.669073 -16.669073 108.78499 -4.2990329 5.0437918 325.61022 -16.669073 0 1142300 -16.67044 -16.67044 0.8151559 3.4529219 -9.367727 8.3602728 -16.67044 0 1142400 -16.670457 -16.670457 0.26802197 1.2409757 0.76763779 -1.2045476 -16.670457 0 1142500 -16.670457 -16.670457 0.77174541 1.4307647 0.067737332 0.81673421 -16.670457 0 1142600 -16.670457 -16.670457 -0.015564548 0.24345365 -0.1277059 -0.1624414 -16.670457 0 1142700 -16.670457 -16.670457 -0.0050398715 0.0043480827 -0.0063572513 -0.013110446 -16.670457 0 1142747 -16.670457 -16.670457 -5.3656987e-05 -7.2691546e-05 0.00049477998 -0.00058305939 -16.670457 0 Loop time of 1.46201 on 1 procs for 523 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6690727201 -16.6704574061 -16.6704574061 Force two-norm initial, final = 0.203897 6.46444e-07 Force max component initial, final = 0.19184 3.43498e-07 Final line search alpha, max atom move = 1 3.43498e-07 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2295 | 1.2295 | 1.2295 | 0.0 | 84.10 Neigh | 0.031988 | 0.031988 | 0.031988 | 0.0 | 2.19 Comm | 0.032607 | 0.032607 | 0.032607 | 0.0 | 2.23 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.04 Other | | 0.1672 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 Neighbor list builds = 25 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142747 -16.658245 -16.658245 105.38835 -10.513002 7.4614883 319.21658 -16.658245 0 1142800 -16.659511 -16.659511 -12.377106 -22.155507 -12.360614 -2.6151968 -16.659511 0 1142900 -16.659551 -16.659551 -0.4581096 -1.1410417 -0.11476921 -0.11851786 -16.659551 0 1143000 -16.659552 -16.659552 -0.033162371 -0.01804653 -0.073221693 -0.0082188903 -16.659552 0 1143100 -16.659552 -16.659552 -0.0008260759 0.05372013 -0.033221926 -0.022976431 -16.659552 0 1143200 -16.659552 -16.659552 -0.0035193422 -0.0052326634 -0.0053349342 9.5709992e-06 -16.659552 0 1143300 -16.659552 -16.659552 -0.00016489175 -0.00056942073 -0.00017988904 0.00025463451 -16.659552 0 1143337 -16.659552 -16.659552 4.0835404e-06 2.0362657e-05 2.0211382e-06 -1.0133174e-05 -16.659552 0 Loop time of 1.07003 on 1 procs for 590 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 = -16.6582453532 -16.6595516452 -16.6595516452 Force two-norm initial, final = 0.199754 2.33791e-08 Force max component initial, final = 0.188171 1.20109e-08 Final line search alpha, max atom move = 1 1.20109e-08 Iterations, force evaluations = 590 1179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8703 | 0.8703 | 0.8703 | 0.0 | 81.33 Neigh | 0.03363 | 0.03363 | 0.03363 | 0.0 | 3.14 Comm | 0.037413 | 0.037413 | 0.037413 | 0.0 | 3.50 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.06 Other | | 0.1279 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 27 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 : 1143337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143337 -16.64856 -16.64856 96.925885 -14.484457 8.211339 297.05077 -16.64856 0 1143400 -16.649656 -16.649656 -6.4654611 -6.6505364 -4.9016493 -7.8441976 -16.649656 0 1143500 -16.649673 -16.649673 1.1800912 2.0452609 3.0428841 -1.5478714 -16.649673 0 1143600 -16.649674 -16.649674 -0.45638233 -0.061658691 -0.90019354 -0.40729474 -16.649674 0 1143700 -16.649674 -16.649674 -0.27262597 -0.12683847 -0.55943428 -0.13160515 -16.649674 0 1143800 -16.649674 -16.649674 -0.00071134464 -0.0046736498 -0.0044680049 0.0070076208 -16.649674 0 1143900 -16.649674 -16.649674 -2.7452307e-05 -2.8538752e-05 -2.9478613e-05 -2.4339556e-05 -16.649674 0 1143991 -16.649674 -16.649674 3.747756e-07 -7.6500019e-09 -3.0601764e-08 1.1625786e-06 -16.649674 0 Loop time of 1.03266 on 1 procs for 654 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 = -16.648560267 -16.6496738686 -16.6496738686 Force two-norm initial, final = 0.185667 9.15213e-10 Force max component initial, final = 0.175197 6.85655e-10 Final line search alpha, max atom move = 1 6.85655e-10 Iterations, force evaluations = 654 1307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8653 | 0.8653 | 0.8653 | 0.0 | 83.79 Neigh | 0.019404 | 0.019404 | 0.019404 | 0.0 | 1.88 Comm | 0.03766 | 0.03766 | 0.03766 | 0.0 | 3.65 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.01 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.07 Other | | 0.1094 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 Neighbor list builds = 19 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143991 -16.640222 -16.640222 83.92994 -16.634867 8.3444508 260.08023 -16.640222 0 1144000 -16.640903 -16.640903 -13.83286 47.01353 -116.14126 27.629155 -16.640903 0 1144100 -16.641083 -16.641083 2.9977503 1.2255868 4.7877967 2.9798673 -16.641083 0 1144200 -16.641085 -16.641085 -0.082582637 -0.020133838 -0.11942309 -0.10819099 -16.641085 0 1144300 -16.641085 -16.641085 0.0034386509 0.0083070248 0.0022982781 -0.00028935013 -16.641085 0 1144400 -16.641085 -16.641085 1.4942624e-05 -1.564796e-05 3.2742139e-05 2.7733693e-05 -16.641085 0 1144500 -16.641085 -16.641085 1.3063088e-07 5.9911682e-08 1.9260282e-06 -1.5940473e-06 -16.641085 0 1144600 -16.641085 -16.641085 -2.1336707e-07 -3.5637814e-07 -3.7156986e-07 8.7846791e-08 -16.641085 0 1144607 -16.641085 -16.641085 -4.424791e-08 -1.6243428e-07 4.7070007e-08 -1.7379461e-08 -16.641085 0 Loop time of 1.38252 on 1 procs for 616 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 = -16.6402216268 -16.6410851298 -16.6410851298 Force two-norm initial, final = 0.16269 1.26914e-10 Force max component initial, final = 0.15347 9.58999e-11 Final line search alpha, max atom move = 1 9.58999e-11 Iterations, force evaluations = 616 1231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1602 | 1.1602 | 1.1602 | 0.0 | 83.92 Neigh | 0.036706 | 0.036706 | 0.036706 | 0.0 | 2.65 Comm | 0.050325 | 0.050325 | 0.050325 | 0.0 | 3.64 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.05 Other | | 0.1344 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 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 : 1144607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144607 -16.63322 -16.63322 70.04914 -17.228618 6.4271939 220.94885 -16.63322 0 1144700 -16.633845 -16.633845 1.6606749 1.0035227 4.2457236 -0.26722155 -16.633845 0 1144800 -16.633848 -16.633848 -0.8115576 -0.029657071 -0.7824608 -1.6225549 -16.633848 0 1144900 -16.633848 -16.633848 -0.40098019 -0.68789053 0.077541921 -0.59259195 -16.633848 0 1145000 -16.633848 -16.633848 -0.0095453795 -0.031357441 -0.0016455559 0.0043668586 -16.633848 0 1145100 -16.633848 -16.633848 0.0080892847 0.0080063169 0.0072649246 0.0089966125 -16.633848 0 1145200 -16.633848 -16.633848 -0.00010576746 -3.3965067e-05 -2.0937749e-05 -0.00026239955 -16.633848 0 1145300 -16.633848 -16.633848 8.9159408e-08 -7.8045993e-07 -1.2825581e-06 2.3304962e-06 -16.633848 0 1145393 -16.633848 -16.633848 1.1337892e-09 -4.3489317e-09 4.0054716e-09 3.7448275e-09 -16.633848 0 Loop time of 1.76321 on 1 procs for 786 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6332203749 -16.6338482833 -16.6338482833 Force two-norm initial, final = 0.138233 6.80774e-12 Force max component initial, final = 0.130438 2.56854e-12 Final line search alpha, max atom move = 0.5 1.28427e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4697 | 1.4697 | 1.4697 | 0.0 | 83.35 Neigh | 0.027057 | 0.027057 | 0.027057 | 0.0 | 1.53 Comm | 0.081309 | 0.081309 | 0.081309 | 0.0 | 4.61 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.05 Other | | 0.1841 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145393 -16.627537 -16.627537 56.523575 -16.127252 5.739257 179.95872 -16.627537 0 1145400 -16.627822 -16.627822 24.670296 24.223999 14.684944 35.101945 -16.627822 0 1145500 -16.62796 -16.62796 -0.053125373 -0.018024752 0.019371852 -0.16072322 -16.62796 0 1145600 -16.62796 -16.62796 0.011375767 -0.0014676617 0.005279344 0.030315619 -16.62796 0 1145700 -16.62796 -16.62796 -0.0010480909 -0.00059144817 -0.0058912119 0.0033383875 -16.62796 0 1145800 -16.62796 -16.62796 -0.00021212215 9.6578012e-05 -0.00051651584 -0.00021642864 -16.62796 0 1145900 -16.62796 -16.62796 -1.6942736e-06 4.3080059e-07 -3.5651169e-06 -1.9485043e-06 -16.62796 0 1146000 -16.62796 -16.62796 -5.1248868e-08 -3.9145877e-08 -6.0911362e-08 -5.3689366e-08 -16.62796 0 1146073 -16.62796 -16.62796 3.7926934e-09 1.4468196e-09 5.6879835e-09 4.2432771e-09 -16.62796 0 Loop time of 1.57829 on 1 procs for 680 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6275368294 -16.6279599485 -16.6279599485 Force two-norm initial, final = 0.112671 8.60643e-12 Force max component initial, final = 0.106281 3.36021e-12 Final line search alpha, max atom move = 1 3.36021e-12 Iterations, force evaluations = 680 1359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3158 | 1.3158 | 1.3158 | 0.0 | 83.37 Neigh | 0.014646 | 0.014646 | 0.014646 | 0.0 | 0.93 Comm | 0.044414 | 0.044414 | 0.044414 | 0.0 | 2.81 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.05 Other | | 0.2024 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1146073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146073 -16.623125 -16.623125 44.694852 -11.972744 5.1864167 140.87088 -16.623125 0 1146100 -16.623367 -16.623367 4.8889908 15.538712 4.1367931 -5.0085328 -16.623367 0 1146200 -16.623386 -16.623386 0.086644543 0.46116638 -0.095830033 -0.10540272 -16.623386 0 1146300 -16.623386 -16.623386 -0.0035920221 -0.019141841 0.00069706825 0.0076687061 -16.623386 0 1146400 -16.623386 -16.623386 -0.00018967907 -0.0017504249 0.00021972869 0.00096165901 -16.623386 0 1146500 -16.623386 -16.623386 0.0003019607 0.00081698915 0.00023889406 -0.00015000112 -16.623386 0 1146600 -16.623386 -16.623386 2.4917633e-07 2.9180216e-07 4.9865549e-07 -4.2928655e-08 -16.623386 0 1146688 -16.623386 -16.623386 2.1808328e-07 4.8413381e-07 2.6580226e-07 -9.5686235e-08 -16.623386 0 Loop time of 2.20262 on 1 procs for 615 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 = -16.6231252795 -16.6233859234 -16.6233859234 Force two-norm initial, final = 0.088093 3.3212e-10 Force max component initial, final = 0.0832231 2.86096e-10 Final line search alpha, max atom move = 1 2.86096e-10 Iterations, force evaluations = 615 1229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8399 | 1.8399 | 1.8399 | 0.0 | 83.53 Neigh | 0.018782 | 0.018782 | 0.018782 | 0.0 | 0.85 Comm | 0.080794 | 0.080794 | 0.080794 | 0.0 | 3.67 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.03 Other | | 0.2623 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1146688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146688 -16.61995 -16.61995 31.248749 -10.51247 3.1974087 101.06131 -16.61995 0 1146700 -16.620065 -16.620065 -23.663202 -19.589227 -16.890109 -34.510271 -16.620065 0 1146800 -16.620085 -16.620085 0.24667744 0.45238417 -0.0033936001 0.29104176 -16.620085 0 1146900 -16.620086 -16.620086 0.24579905 0.091998488 -0.097423764 0.74282242 -16.620086 0 1147000 -16.620086 -16.620086 0.095208203 0.02643662 0.27205508 -0.012867089 -16.620086 0 1147100 -16.620086 -16.620086 0.00031003073 0.0016501254 -0.0083708443 0.007650811 -16.620086 0 1147200 -16.620086 -16.620086 -0.00010351295 -0.00020615523 -0.00014420646 3.9822844e-05 -16.620086 0 1147300 -16.620086 -16.620086 -1.2537702e-08 3.9273871e-07 -8.6273656e-07 4.3238475e-07 -16.620086 0 1147400 -16.620086 -16.620086 2.1391137e-09 -1.0956554e-09 3.8208035e-10 7.130916e-09 -16.620086 0 1147445 -16.620086 -16.620086 -1.1926062e-09 -4.1236882e-09 -6.9623958e-10 1.2421093e-09 -16.620086 0 Loop time of 2.18427 on 1 procs for 757 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 = -16.6199495514 -16.6200860327 -16.6200860327 Force two-norm initial, final = 0.0632808 4.06764e-12 Force max component initial, final = 0.0597203 2.43732e-12 Final line search alpha, max atom move = 1 2.43732e-12 Iterations, force evaluations = 757 1513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7799 | 1.7799 | 1.7799 | 0.0 | 81.49 Neigh | 0.021728 | 0.021728 | 0.021728 | 0.0 | 0.99 Comm | 0.14223 | 0.14223 | 0.14223 | 0.0 | 6.51 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.01 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.04 Other | | 0.2394 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63018 ave 63018 max 63018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63018 Ave neighs/atom = 543.259 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 : 1147445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147445 -16.617963 -16.617963 19.2369 -7.1543974 1.8141919 63.050905 -16.617963 0 1147500 -16.618016 -16.618016 -1.0895149 -0.79907052 -1.8784853 -0.59098893 -16.618016 0 1147600 -16.618017 -16.618017 -0.17270112 -0.56573516 -0.21743379 0.2650656 -16.618017 0 1147700 -16.618017 -16.618017 -0.14077722 -0.11352002 -0.28650941 -0.022302239 -16.618017 0 1147800 -16.618017 -16.618017 0.0056833591 0.0069506829 0.016215128 -0.0061157335 -16.618017 0 1147900 -16.618017 -16.618017 -0.0014902808 0.00020370237 -0.0018428078 -0.0028317369 -16.618017 0 1148000 -16.618017 -16.618017 -6.3297981e-05 -9.0681376e-05 -5.0818142e-05 -4.8394424e-05 -16.618017 0 1148100 -16.618017 -16.618017 -5.3263614e-07 -5.3635549e-07 -1.4076923e-06 3.4613936e-07 -16.618017 0 1148176 -16.618017 -16.618017 2.954932e-09 3.6633322e-09 6.3041723e-09 -1.1027086e-09 -16.618017 0 Loop time of 1.38207 on 1 procs for 731 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 = -16.6179633691 -16.6180171613 -16.6180171613 Force two-norm initial, final = 0.0394933 4.55786e-12 Force max component initial, final = 0.0372658 3.72644e-12 Final line search alpha, max atom move = 1 3.72644e-12 Iterations, force evaluations = 731 1461 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1922 | 1.1922 | 1.1922 | 0.0 | 86.27 Neigh | 0.0039518 | 0.0039518 | 0.0039518 | 0.0 | 0.29 Comm | 0.042063 | 0.042063 | 0.042063 | 0.0 | 3.04 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.06 Other | | 0.1429 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 1148176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148176 -16.617151 -16.617151 9.2426027 -1.1627888 2.1859813 26.704616 -16.617151 0 1148200 -16.61716 -16.61716 -0.050628125 -2.3814855 1.1345553 1.0950458 -16.61716 0 1148300 -16.61716 -16.61716 0.0064856929 0.018270274 0.011019848 -0.009833043 -16.61716 0 1148400 -16.61716 -16.61716 -0.0015185712 0.0030564723 -0.0027169949 -0.004895191 -16.61716 0 1148475 -16.61716 -16.61716 -5.0700642e-05 -0.00013698287 -0.00017412414 0.00015900508 -16.61716 0 Loop time of 0.673536 on 1 procs for 299 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 = -16.6171508019 -16.6171604135 -16.6171604135 Force two-norm initial, final = 0.016659 3.66598e-07 Force max component initial, final = 0.0157855 1.02932e-07 Final line search alpha, max atom move = 1 1.02932e-07 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56772 | 0.56772 | 0.56772 | 0.0 | 84.29 Neigh | 0.0048614 | 0.0048614 | 0.0048614 | 0.0 | 0.72 Comm | 0.036524 | 0.036524 | 0.036524 | 0.0 | 5.42 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.05 Other | | 0.064 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148475 -16.617503 -16.617503 -2.9146954 1.3893725 -0.34591052 -9.7875482 -16.617503 0 1148500 -16.617505 -16.617505 0.036784534 0.22892829 -0.0415219 -0.077052785 -16.617505 0 1148600 -16.617505 -16.617505 0.030218582 0.0065781167 0.054229194 0.029848437 -16.617505 0 1148654 -16.617505 -16.617505 0.00040985254 0.00038033121 -0.00016818532 0.0010174117 -16.617505 0 Loop time of 0.489618 on 1 procs for 179 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 = -16.6175033999 -16.6175047714 -16.6175047714 Force two-norm initial, final = 0.00616078 6.74481e-07 Force max component initial, final = 0.00578588 6.0144e-07 Final line search alpha, max atom move = 1 6.0144e-07 Iterations, force evaluations = 179 358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41637 | 0.41637 | 0.41637 | 0.0 | 85.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011781 | 0.011781 | 0.011781 | 0.0 | 2.41 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.05 Other | | 0.06117 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 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 : 1148654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148654 -16.619018 -16.619018 -13.400865 5.2647015 -0.70053681 -44.76676 -16.619018 0 1148700 -16.619046 -16.619046 0.95480826 1.016355 0.70054405 1.1475257 -16.619046 0 1148800 -16.619047 -16.619047 -0.1531432 -0.13203684 -0.27305853 -0.054334234 -16.619047 0 1148900 -16.619047 -16.619047 -0.00049072256 -0.0011412353 -0.0011097489 0.00077881652 -16.619047 0 1149000 -16.619047 -16.619047 0.00010064106 4.2450468e-05 2.6019194e-05 0.00023345353 -16.619047 0 1149017 -16.619047 -16.619047 7.8102235e-07 4.5344574e-07 2.0380362e-07 1.6858177e-06 -16.619047 0 Loop time of 0.896525 on 1 procs for 363 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.619018112 -16.6190469146 -16.6190469146 Force two-norm initial, final = 0.028051 3.50739e-08 Force max component initial, final = 0.0264632 9.66207e-09 Final line search alpha, max atom move = 0.5 4.83104e-09 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74949 | 0.74949 | 0.74949 | 0.0 | 83.60 Neigh | 0.0088129 | 0.0088129 | 0.0088129 | 0.0 | 0.98 Comm | 0.027014 | 0.027014 | 0.027014 | 0.0 | 3.01 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.05 Other | | 0.1106 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 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 : 1149017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149017 -16.621718 -16.621718 -24.169707 8.6367212 -2.1152527 -79.03059 -16.621718 0 1149100 -16.621807 -16.621807 1.5338849 0.51825568 -1.1343385 5.2177373 -16.621807 0 1149200 -16.621809 -16.621809 -0.26489891 0.73973409 -0.32550431 -1.2089265 -16.621809 0 1149300 -16.62181 -16.62181 0.45802623 0.36931245 0.29569563 0.70907063 -16.62181 0 1149400 -16.62181 -16.62181 0.031016028 0.016862344 0.028458963 0.047726776 -16.62181 0 1149500 -16.62181 -16.62181 -0.0089746046 0.0042627192 -0.017342518 -0.013844015 -16.62181 0 1149600 -16.62181 -16.62181 1.1116026e-05 0.0005432345 -0.0013718746 0.00086198816 -16.62181 0 1149700 -16.62181 -16.62181 0.00049775618 0.0009938101 0.00055085548 -5.1397031e-05 -16.62181 0 1149736 -16.62181 -16.62181 1.6797424e-06 -3.9306731e-07 1.0160423e-06 4.4162521e-06 -16.62181 0 Loop time of 1.87411 on 1 procs for 719 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6217183591 -16.6218095664 -16.6218095664 Force two-norm initial, final = 0.0494878 1.20327e-07 Force max component initial, final = 0.0467136 2.48294e-08 Final line search alpha, max atom move = 0.5 1.24147e-08 Iterations, force evaluations = 719 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5241 | 1.5241 | 1.5241 | 0.0 | 81.32 Neigh | 0.0060439 | 0.0060439 | 0.0060439 | 0.0 | 0.32 Comm | 0.086747 | 0.086747 | 0.086747 | 0.0 | 4.63 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.05 Other | | 0.2561 | | | 13.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149736 -16.625631 -16.625631 -35.702979 9.5316259 -3.7272377 -112.91333 -16.625631 0 1149800 -16.625818 -16.625818 -6.3103376 -1.3900907 -14.633141 -2.9077813 -16.625818 0 1149900 -16.62582 -16.62582 -0.24559043 -0.30437027 -0.21658156 -0.21581948 -16.62582 0 1150000 -16.62582 -16.62582 -0.00077381416 -0.0030734399 0.0001432644 0.00060873302 -16.62582 0 1150044 -16.62582 -16.62582 0.0009058387 -0.00065081194 0.00021171175 0.0031566163 -16.62582 0 Loop time of 1.10823 on 1 procs for 308 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 = -16.6256307078 -16.6258200812 -16.6258200812 Force two-norm initial, final = 0.0705623 3.37904e-06 Force max component initial, final = 0.0667306 1.86552e-06 Final line search alpha, max atom move = 1 1.86552e-06 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90783 | 0.90783 | 0.90783 | 0.0 | 81.92 Neigh | 0.014997 | 0.014997 | 0.014997 | 0.0 | 1.35 Comm | 0.034475 | 0.034475 | 0.034475 | 0.0 | 3.11 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.04 Other | | 0.1505 | | | 13.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 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 : 1150044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150044 -16.630802 -16.630802 -46.227992 12.069405 -5.1922392 -145.56114 -16.630802 0 1150100 -16.631116 -16.631116 -1.3763472 -0.26057664 -0.18057117 -3.6878937 -16.631116 0 1150200 -16.631123 -16.631123 -0.013448711 0.040726518 -0.077732361 -0.0033402909 -16.631123 0 1150300 -16.631123 -16.631123 0.0025523962 -0.0085584754 0.0073783953 0.0088372687 -16.631123 0 1150400 -16.631123 -16.631123 -0.00033522421 -0.00046914757 -0.00019475908 -0.00034176598 -16.631123 0 1150500 -16.631123 -16.631123 2.8495659e-05 3.1330299e-05 3.6603376e-05 1.7553302e-05 -16.631123 0 1150600 -16.631123 -16.631123 -7.5231442e-07 -2.0928894e-06 1.612388e-06 -1.7764419e-06 -16.631123 0 1150700 -16.631123 -16.631123 -4.6472041e-08 2.7244245e-09 -8.5969117e-08 -5.617143e-08 -16.631123 0 1150722 -16.631123 -16.631123 1.3070634e-09 -1.5927947e-08 1.4373017e-08 5.4761206e-09 -16.631123 0 Loop time of 2.05817 on 1 procs for 678 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6308017771 -16.6311232453 -16.6311232453 Force two-norm initial, final = 0.0909933 1.73553e-11 Force max component initial, final = 0.0860052 9.40797e-12 Final line search alpha, max atom move = 1 9.40797e-12 Iterations, force evaluations = 678 1355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6982 | 1.6982 | 1.6982 | 0.0 | 82.51 Neigh | 0.043748 | 0.043748 | 0.043748 | 0.0 | 2.13 Comm | 0.06522 | 0.06522 | 0.06522 | 0.0 | 3.17 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.04 Other | | 0.25 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62867 ave 62867 max 62867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62867 Ave neighs/atom = 541.957 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 : 1150722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150722 -16.637271 -16.637271 -56.351631 13.527682 -5.5809979 -177.00158 -16.637271 0 1150800 -16.63775 -16.63775 -0.51404077 4.4401421 -0.91017077 -5.0720937 -16.63775 0 1150900 -16.637757 -16.637757 -0.57706792 -0.94324156 -0.10725131 -0.6807109 -16.637757 0 1151000 -16.637757 -16.637757 0.00054949314 -0.00075995953 -0.00032548139 0.0027339204 -16.637757 0 1151100 -16.637757 -16.637757 -0.00027702881 -0.00022678084 -5.783928e-05 -0.00054646632 -16.637757 0 1151187 -16.637757 -16.637757 -5.1691601e-08 -7.57692e-08 -4.6367283e-08 -3.2938318e-08 -16.637757 0 Loop time of 1.58908 on 1 procs for 465 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 = -16.6372705347 -16.6377566075 -16.6377566075 Force two-norm initial, final = 0.110632 1.4459e-10 Force max component initial, final = 0.10455 4.47367e-11 Final line search alpha, max atom move = 0.5 2.23684e-11 Iterations, force evaluations = 465 929 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.278 | 1.278 | 1.278 | 0.0 | 80.42 Neigh | 0.029502 | 0.029502 | 0.029502 | 0.0 | 1.86 Comm | 0.088717 | 0.088717 | 0.088717 | 0.0 | 5.58 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.03 Other | | 0.1922 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62835 ave 62835 max 62835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62835 Ave neighs/atom = 541.681 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 : 1151187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151187 -16.645068 -16.645068 -66.142266 13.892721 -6.3867253 -205.93279 -16.645068 0 1151200 -16.645635 -16.645635 66.516022 35.202228 79.06011 85.285728 -16.645635 0 1151300 -16.645744 -16.645744 0.40395526 0.5490252 0.23096832 0.43187226 -16.645744 0 1151400 -16.645746 -16.645746 0.1950933 0.058517252 0.72351837 -0.19675572 -16.645746 0 1151500 -16.645746 -16.645746 -0.042545853 -0.088776142 0.03025402 -0.069115438 -16.645746 0 1151600 -16.645746 -16.645746 0.010619821 0.015488693 0.0032740578 0.013096711 -16.645746 0 1151700 -16.645746 -16.645746 0.00089990935 0.0036969571 -0.0044837505 0.0034865214 -16.645746 0 1151800 -16.645746 -16.645746 0.0023789916 0.0044710361 0.0011847013 0.0014812374 -16.645746 0 1151900 -16.645746 -16.645746 -0.0026169155 -0.0025625986 0.00051471952 -0.0058028673 -16.645746 0 1152000 -16.645746 -16.645746 0.0002642883 5.5449165e-05 -0.0002737642 0.0010111799 -16.645746 0 1152100 -16.645746 -16.645746 9.1853621e-08 8.4808286e-07 1.2189855e-07 -6.9442055e-07 -16.645746 0 1152163 -16.645746 -16.645746 2.440698e-07 3.0155805e-07 2.044302e-07 2.2622117e-07 -16.645746 0 Loop time of 1.72921 on 1 procs for 976 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 = -16.6450677165 -16.6457456021 -16.6457456021 Force two-norm initial, final = 0.128754 2.85159e-10 Force max component initial, final = 0.121595 1.77971e-10 Final line search alpha, max atom move = 1 1.77971e-10 Iterations, force evaluations = 976 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4251 | 1.4251 | 1.4251 | 0.0 | 82.41 Neigh | 0.021992 | 0.021992 | 0.021992 | 0.0 | 1.27 Comm | 0.054893 | 0.054893 | 0.054893 | 0.0 | 3.17 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.01 Modify | 0.00098181 | 0.00098181 | 0.00098181 | 0.0 | 0.06 Other | | 0.226 | | | 13.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62859 ave 62859 max 62859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62859 Ave neighs/atom = 541.888 Neighbor list builds = 21 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 : 1152163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152163 -16.654182 -16.654182 -75.213623 13.302542 -6.8118825 -232.13153 -16.654182 0 1152200 -16.655007 -16.655007 -0.2204211 3.1912509 -3.6658294 -0.18668482 -16.655007 0 1152300 -16.655063 -16.655063 0.0074143607 0.22128156 0.085855037 -0.28489351 -16.655063 0 1152400 -16.655063 -16.655063 -0.015068073 0.01282202 -0.094259023 0.036232784 -16.655063 0 1152500 -16.655063 -16.655063 0.00052697513 -0.00021675465 4.614428e-05 0.0017515358 -16.655063 0 1152507 -16.655063 -16.655063 -0.0041746895 -0.005408503 -0.0091584619 0.0020428965 -16.655063 0 Loop time of 1.05564 on 1 procs for 344 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 = -16.6541815678 -16.6550631048 -16.6550631048 Force two-norm initial, final = 0.145154 6.45926e-06 Force max component initial, final = 0.137005 5.40305e-06 Final line search alpha, max atom move = 1 5.40305e-06 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86988 | 0.86988 | 0.86988 | 0.0 | 82.40 Neigh | 0.026243 | 0.026243 | 0.026243 | 0.0 | 2.49 Comm | 0.020384 | 0.020384 | 0.020384 | 0.0 | 1.93 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.03 Other | | 0.1386 | | | 13.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62963 ave 62963 max 62963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62963 Ave neighs/atom = 542.784 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 : 1152507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152507 -16.66448 -16.66448 -83.424578 10.121629 -6.4582602 -253.9371 -16.66448 0 1152600 -16.665543 -16.665543 -4.4425109 0.52052992 -9.1914504 -4.6566124 -16.665543 0 1152700 -16.665549 -16.665549 0.37094919 -0.22464764 0.739043 0.59845222 -16.665549 0 1152800 -16.665549 -16.665549 0.004298686 0.006857739 0.0065263731 -0.000488054 -16.665549 0 1152900 -16.665549 -16.665549 0.00097548348 0.0021377879 -0.00018080574 0.0009694683 -16.665549 0 1152957 -16.665549 -16.665549 -4.6236789e-05 -6.1767941e-06 -8.7224867e-05 -4.5308706e-05 -16.665549 0 Loop time of 1.36732 on 1 procs for 450 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 = -16.6644797543 -16.665548772 -16.665548772 Force two-norm initial, final = 0.158721 7.80106e-08 Force max component initial, final = 0.149802 5.14322e-08 Final line search alpha, max atom move = 1 5.14322e-08 Iterations, force evaluations = 450 899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1066 | 1.1066 | 1.1066 | 0.0 | 80.93 Neigh | 0.052167 | 0.052167 | 0.052167 | 0.0 | 3.82 Comm | 0.041709 | 0.041709 | 0.041709 | 0.0 | 3.05 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.03 Other | | 0.1663 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152957 -16.67562 -16.67562 -88.145247 5.4064075 -5.0728598 -264.76929 -16.67562 0 1153000 -16.67675 -16.67675 10.297039 10.065821 8.8293641 11.99593 -16.67675 0 1153100 -16.676807 -16.676807 0.10731247 0.40427729 -0.0060818681 -0.076258016 -16.676807 0 1153200 -16.676807 -16.676807 0.040992115 0.057724747 0.053886806 0.011364793 -16.676807 0 1153300 -16.676807 -16.676807 -0.00010475565 -0.00013903229 -1.6030193e-05 -0.00015920447 -16.676807 0 1153318 -16.676807 -16.676807 -1.2709279e-07 -1.0703793e-05 8.2242177e-06 2.0982966e-06 -16.676807 0 Loop time of 1.09484 on 1 procs for 361 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 = -16.6756201205 -16.6768070325 -16.6768070325 Force two-norm initial, final = 0.165552 4.75643e-08 Force max component initial, final = 0.156112 9.63263e-09 Final line search alpha, max atom move = 0.5 4.81631e-09 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92066 | 0.92066 | 0.92066 | 0.0 | 84.09 Neigh | 0.051641 | 0.051641 | 0.051641 | 0.0 | 4.72 Comm | 0.036736 | 0.036736 | 0.036736 | 0.0 | 3.36 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.03 Other | | 0.08535 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63018 ave 63018 max 63018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63018 Ave neighs/atom = 543.259 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 : 1153318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153318 -16.686958 -16.686958 -87.797451 -1.3459818 -1.5765387 -260.46983 -16.686958 0 1153400 -16.688113 -16.688113 4.4614906 3.1037637 6.2551809 4.0255273 -16.688113 0 1153500 -16.688122 -16.688122 -0.20697445 -0.60787055 -0.82858731 0.81553451 -16.688122 0 1153600 -16.688122 -16.688122 0.046039404 -0.006878501 0.065212026 0.079784686 -16.688122 0 1153673 -16.688122 -16.688122 -1.011729e-06 -9.3927651e-05 6.9475728e-05 2.1416736e-05 -16.688122 0 Loop time of 0.913485 on 1 procs for 355 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6869582665 -16.6881215385 -16.6881215385 Force two-norm initial, final = 0.162951 7.36898e-07 Force max component initial, final = 0.153496 1.58299e-07 Final line search alpha, max atom move = 0.5 7.91494e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67587 | 0.67587 | 0.67587 | 0.0 | 73.99 Neigh | 0.10648 | 0.10648 | 0.10648 | 0.0 | 11.66 Comm | 0.038038 | 0.038038 | 0.038038 | 0.0 | 4.16 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.04 Other | | 0.09268 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 Neighbor list builds = 27 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 : 1153673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153673 -16.697416 -16.697416 -79.999048 -11.27276 3.9204984 -232.64488 -16.697416 0 1153700 -16.69828 -16.69828 -0.47641002 2.3591121 5.0685078 -8.85685 -16.69828 0 1153800 -16.698348 -16.698348 0.79331839 0.83439719 0.021467769 1.5240902 -16.698348 0 1153900 -16.698348 -16.698348 0.11414527 0.18331638 -0.010544456 0.16966389 -16.698348 0 1154000 -16.698348 -16.698348 0.19002186 -0.055020286 0.32457096 0.30051492 -16.698348 0 1154100 -16.698348 -16.698348 0.073473949 0.094855297 -0.047006052 0.1725726 -16.698348 0 1154196 -16.698348 -16.698348 -2.9806088e-05 7.7575573e-06 -5.0219829e-05 -4.6955991e-05 -16.698348 0 Loop time of 1.10634 on 1 procs for 523 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 = -16.697415667 -16.6983479296 -16.6983479296 Force two-norm initial, final = 0.145852 2.74167e-07 Force max component initial, final = 0.137029 7.30618e-08 Final line search alpha, max atom move = 0.5 3.65309e-08 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94493 | 0.94493 | 0.94493 | 0.0 | 85.41 Neigh | 0.01246 | 0.01246 | 0.01246 | 0.0 | 1.13 Comm | 0.030404 | 0.030404 | 0.030404 | 0.0 | 2.75 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.05 Other | | 0.1179 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 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 : 1154196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154196 -16.705476 -16.705476 -59.696694 -20.640192 13.606509 -172.0564 -16.705476 0 1154200 -16.705792 -16.705792 50.187394 110.97307 70.705376 -31.116266 -16.705792 0 1154300 -16.705987 -16.705987 -0.66510904 -1.3063762 -0.75750379 0.068552886 -16.705987 0 1154400 -16.705988 -16.705988 0.031925591 0.064154077 0.023719859 0.0079028355 -16.705988 0 1154500 -16.705988 -16.705988 0.0084617408 0.06743518 -0.019688272 -0.022361685 -16.705988 0 1154600 -16.705988 -16.705988 -0.0023748513 0.0013442281 -0.0053911976 -0.0030775843 -16.705988 0 1154700 -16.705988 -16.705988 -1.8484029e-05 -1.8031533e-05 -1.1168111e-05 -2.6252443e-05 -16.705988 0 1154786 -16.705988 -16.705988 -9.007168e-06 -3.4183611e-07 -2.3152903e-05 -3.5267645e-06 -16.705988 0 Loop time of 1.58175 on 1 procs for 590 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7054762653 -16.7059881843 -16.7059881843 Force two-norm initial, final = 0.108957 1.41538e-08 Force max component initial, final = 0.101297 1.36265e-08 Final line search alpha, max atom move = 1 1.36265e-08 Iterations, force evaluations = 590 1179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3331 | 1.3331 | 1.3331 | 0.0 | 84.28 Neigh | 0.027426 | 0.027426 | 0.027426 | 0.0 | 1.73 Comm | 0.063315 | 0.063315 | 0.063315 | 0.0 | 4.00 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.04 Other | | 0.1572 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63202 ave 63202 max 63202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63202 Ave neighs/atom = 544.845 Neighbor list builds = 23 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154786 -16.709584 -16.709584 -30.099545 -30.379462 24.045389 -83.964561 -16.709584 0 1154800 -16.709684 -16.709684 0.18843859 -15.190651 15.690445 0.065521443 -16.709684 0 1154900 -16.709703 -16.709703 1.0919761 0.82430948 -0.59768367 3.0493025 -16.709703 0 1155000 -16.709704 -16.709704 0.030629613 0.21148529 -0.12697825 0.0073817981 -16.709704 0 1155100 -16.709704 -16.709704 -0.0524871 -0.035295014 0.0041978797 -0.12636417 -16.709704 0 1155197 -16.709704 -16.709704 -0.00034664459 -0.00015691693 -0.00055300195 -0.00033001491 -16.709704 0 Loop time of 1.10208 on 1 procs for 411 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7095839138 -16.7097038113 -16.7097038113 Force two-norm initial, final = 0.0574952 6.64538e-07 Force max component initial, final = 0.0494183 3.25401e-07 Final line search alpha, max atom move = 0.5 1.627e-07 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86727 | 0.86727 | 0.86727 | 0.0 | 78.69 Neigh | 0.0088015 | 0.0088015 | 0.0088015 | 0.0 | 0.80 Comm | 0.088878 | 0.088878 | 0.088878 | 0.0 | 8.06 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.04 Other | | 0.1366 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 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 : 1155197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155197 -16.709023 -16.709023 3.728763 -40.181401 34.589076 16.778614 -16.709023 0 1155200 -16.709026 -16.709026 -2.3841415 -11.972725 -6.0565578 10.876858 -16.709026 0 1155300 -16.709031 -16.709031 -0.0013603929 0.0063048619 -0.0040070935 -0.0063789471 -16.709031 0 1155400 -16.709031 -16.709031 -0.00016583844 -0.00039542162 -9.5502358e-05 -6.5913486e-06 -16.709031 0 1155500 -16.709031 -16.709031 -4.5621999e-06 -2.6457408e-06 -7.1386038e-06 -3.9022552e-06 -16.709031 0 1155552 -16.709031 -16.709031 2.8620773e-09 -2.6000913e-07 1.5876671e-07 1.0982865e-07 -16.709031 0 Loop time of 0.972833 on 1 procs for 355 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7090227784 -16.7090306139 -16.7090306139 Force two-norm initial, final = 0.0329546 5.25444e-10 Force max component initial, final = 0.0236457 1.53033e-10 Final line search alpha, max atom move = 0.5 7.65166e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85218 | 0.85218 | 0.85218 | 0.0 | 87.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044719 | 0.044719 | 0.044719 | 0.0 | 4.60 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.04 Other | | 0.07543 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63202 ave 63202 max 63202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63202 Ave neighs/atom = 544.845 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 : 1155552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155552 -16.704462 -16.704462 36.422032 -43.136482 42.877243 109.52533 -16.704462 0 1155600 -16.704648 -16.704648 2.3794146 2.9004512 1.6278086 2.6099841 -16.704648 0 1155700 -16.704652 -16.704652 0.19940835 0.15516913 0.29013004 0.15292587 -16.704652 0 1155800 -16.704652 -16.704652 -0.018586097 -0.017693445 -0.020295527 -0.017769319 -16.704652 0 1155900 -16.704652 -16.704652 0.0040099453 0.0040934499 0.0016606831 0.0062757029 -16.704652 0 1156000 -16.704652 -16.704652 -0.00033670262 -0.0020195542 0.0024279989 -0.0014185526 -16.704652 0 1156039 -16.704652 -16.704652 0.00086649295 0.00017917854 0.0025458555 -0.00012555522 -16.704652 0 Loop time of 1.16375 on 1 procs for 487 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 = -16.7044624537 -16.7046515284 -16.7046515284 Force two-norm initial, final = 0.0775927 1.54322e-06 Force max component initial, final = 0.0644541 1.49826e-06 Final line search alpha, max atom move = 1 1.49826e-06 Iterations, force evaluations = 487 973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97786 | 0.97786 | 0.97786 | 0.0 | 84.03 Neigh | 0.0086141 | 0.0086141 | 0.0086141 | 0.0 | 0.74 Comm | 0.039733 | 0.039733 | 0.039733 | 0.0 | 3.41 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.04 Other | | 0.1369 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 1156039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156039 -16.697518 -16.697518 59.691071 -41.966831 46.094216 174.94583 -16.697518 0 1156100 -16.697954 -16.697954 -4.010851 -4.5395176 -3.0945263 -4.3985092 -16.697954 0 1156200 -16.697961 -16.697961 0.1582982 1.2938591 -0.063414608 -0.75554993 -16.697961 0 1156300 -16.697961 -16.697961 0.12164054 -0.027787009 0.12635249 0.26635615 -16.697961 0 1156400 -16.697961 -16.697961 -0.00039517723 0.014200857 -0.011391984 -0.0039944053 -16.697961 0 1156416 -16.697961 -16.697961 0.0003237331 0.00036962194 0.00025935178 0.00034222558 -16.697961 0 Loop time of 0.953751 on 1 procs for 377 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 = -16.6975177567 -16.6979609596 -16.6979609596 Force two-norm initial, final = 0.115646 6.32751e-07 Force max component initial, final = 0.102971 2.17654e-07 Final line search alpha, max atom move = 0.5 1.08827e-07 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80594 | 0.80594 | 0.80594 | 0.0 | 84.50 Neigh | 0.02622 | 0.02622 | 0.02622 | 0.0 | 2.75 Comm | 0.021171 | 0.021171 | 0.021171 | 0.0 | 2.22 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.04 Other | | 0.09993 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 1156416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156416 -16.70394 -16.70394 -51.169531 -9.8645445 1.2910665 -144.93511 -16.70394 0 1156500 -16.704291 -16.704291 0.041132012 -0.098187223 -0.091179333 0.31276259 -16.704291 0 1156600 -16.704293 -16.704293 -0.44564225 -0.53608177 -0.2167699 -0.58407507 -16.704293 0 1156700 -16.704293 -16.704293 -0.00073139198 6.3541634e-05 -0.00087063613 -0.0013870814 -16.704293 0 1156747 -16.704293 -16.704293 9.9681903e-05 0.0001927378 -0.00062160604 0.00072791395 -16.704293 0 Loop time of 0.80342 on 1 procs for 331 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 = -16.7039398247 -16.7042930336 -16.7042930336 Force two-norm initial, final = 0.0910893 5.77882e-07 Force max component initial, final = 0.0853305 4.28581e-07 Final line search alpha, max atom move = 1 4.28581e-07 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68913 | 0.68913 | 0.68913 | 0.0 | 85.77 Neigh | 0.013403 | 0.013403 | 0.013403 | 0.0 | 1.67 Comm | 0.018298 | 0.018298 | 0.018298 | 0.0 | 2.28 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.04 Other | | 0.08222 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 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 : 1156747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156747 -16.696724 -16.696724 63.799354 -43.526791 50.78791 184.13694 -16.696724 0 1156800 -16.697206 -16.697206 -13.41185 -13.048588 1.8735815 -29.060543 -16.697206 0 1156900 -16.697214 -16.697214 0.79588165 0.080452817 2.0423354 0.26485668 -16.697214 0 1157000 -16.697214 -16.697214 0.023731598 0.051744254 0.012424356 0.0070261842 -16.697214 0 1157100 -16.697214 -16.697214 7.9471644e-05 0.0018502927 0.0038870933 -0.0054989711 -16.697214 0 1157114 -16.697214 -16.697214 -1.3652085e-05 2.0923848e-05 2.4434136e-05 -8.6314238e-05 -16.697214 0 Loop time of 0.819802 on 1 procs for 367 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6967235076 -16.6972144411 -16.6972144411 Force two-norm initial, final = 0.12202 1.6777e-07 Force max component initial, final = 0.108381 5.08004e-08 Final line search alpha, max atom move = 0.5 2.54002e-08 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6442 | 0.6442 | 0.6442 | 0.0 | 78.58 Neigh | 0.053462 | 0.053462 | 0.053462 | 0.0 | 6.52 Comm | 0.047069 | 0.047069 | 0.047069 | 0.0 | 5.74 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.05 Other | | 0.07455 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 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 : 1157114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157114 -16.689423 -16.689423 65.736004 -38.377748 46.022998 189.56276 -16.689423 0 1157200 -16.689938 -16.689938 -0.48372572 0.67609089 -0.45877544 -1.6684926 -16.689938 0 1157300 -16.689941 -16.689941 0.34275332 -0.76036291 0.45208462 1.3365382 -16.689941 0 1157400 -16.689941 -16.689941 0.44216136 0.19079975 0.76053194 0.37515239 -16.689941 0 1157500 -16.689941 -16.689941 0.014498124 0.077985708 0.049753456 -0.084244792 -16.689941 0 1157600 -16.689941 -16.689941 0.0011587002 0.00084374349 0.0022235663 0.00040879095 -16.689941 0 1157700 -16.689941 -16.689941 0.00030189046 0.0012439812 0.0016244992 -0.001962809 -16.689941 0 1157800 -16.689941 -16.689941 5.9133873e-05 0.00010382943 6.5529948e-05 8.042239e-06 -16.689941 0 1157821 -16.689941 -16.689941 -2.9395388e-06 -2.7033577e-06 -3.5276294e-06 -2.5876292e-06 -16.689941 0 Loop time of 1.6287 on 1 procs for 707 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6894229101 -16.6899414351 -16.6899414351 Force two-norm initial, final = 0.124085 1.02793e-07 Force max component initial, final = 0.111608 2.22121e-08 Final line search alpha, max atom move = 0.5 1.11061e-08 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.375 | 1.375 | 1.375 | 0.0 | 84.42 Neigh | 0.052931 | 0.052931 | 0.052931 | 0.0 | 3.25 Comm | 0.068806 | 0.068806 | 0.068806 | 0.0 | 4.22 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.04 Other | | 0.1311 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 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 : 1157821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157821 -16.682801 -16.682801 59.783577 -33.241223 38.436543 174.15541 -16.682801 0 1157900 -16.683238 -16.683238 -6.9673916 -5.9360744 -6.6857961 -8.2803043 -16.683238 0 1158000 -16.683241 -16.683241 0.3230097 0.46397366 0.1931296 0.31192585 -16.683241 0 1158100 -16.683242 -16.683242 0.076013465 0.21854238 -0.0031885559 0.01268657 -16.683242 0 1158200 -16.683242 -16.683242 0.0085459469 0.0070985049 0.010668785 0.0078705512 -16.683242 0 1158231 -16.683242 -16.683242 0.0024651359 0.0027772756 0.0035519757 0.0010661564 -16.683242 0 Loop time of 0.988766 on 1 procs for 410 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.682801115 -16.6832415361 -16.6832415361 Force two-norm initial, final = 0.113369 4.03507e-06 Force max component initial, final = 0.102569 2.09245e-06 Final line search alpha, max atom move = 1 2.09245e-06 Iterations, force evaluations = 410 819 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8093 | 0.8093 | 0.8093 | 0.0 | 81.85 Neigh | 0.041621 | 0.041621 | 0.041621 | 0.0 | 4.21 Comm | 0.036275 | 0.036275 | 0.036275 | 0.0 | 3.67 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.04 Other | | 0.1011 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158231 -16.677227 -16.677227 51.370215 -27.141114 30.860401 150.39136 -16.677227 0 1158300 -16.677546 -16.677546 -1.5432967 0.33561277 -1.1989369 -3.7665661 -16.677546 0 1158400 -16.677548 -16.677548 0.58641683 0.36151957 -0.34596944 1.7437004 -16.677548 0 1158500 -16.677549 -16.677549 -0.26205931 -0.29573833 0.17164456 -0.66208415 -16.677549 0 1158600 -16.677549 -16.677549 0.035756913 0.030797314 0.063684347 0.012789079 -16.677549 0 1158700 -16.677549 -16.677549 0.019709702 0.045099985 -0.0071609834 0.021190104 -16.677549 0 1158800 -16.677549 -16.677549 0.00026462001 0.00064193142 7.3684319e-06 0.00014456016 -16.677549 0 1158900 -16.677549 -16.677549 2.1787517e-06 7.4293212e-06 -9.7597691e-07 8.2910875e-08 -16.677549 0 1158937 -16.677549 -16.677549 6.1297323e-10 -8.6508327e-08 1.544275e-07 -6.6080254e-08 -16.677549 0 Loop time of 1.47976 on 1 procs for 706 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6772272851 -16.6775487667 -16.6775487667 Force two-norm initial, final = 0.0972965 9.33862e-10 Force max component initial, final = 0.0885995 2.087e-10 Final line search alpha, max atom move = 0.5 1.0435e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2547 | 1.2547 | 1.2547 | 0.0 | 84.79 Neigh | 0.0077908 | 0.0077908 | 0.0077908 | 0.0 | 0.53 Comm | 0.071566 | 0.071566 | 0.071566 | 0.0 | 4.84 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.05 Other | | 0.1448 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158937 -16.672899 -16.672899 41.319907 -19.664229 24.206363 119.41759 -16.672899 0 1159000 -16.673096 -16.673096 1.2471446 0.63716831 5.6566747 -2.5524092 -16.673096 0 1159100 -16.673099 -16.673099 -0.13368652 -0.5633901 -0.15914818 0.3214787 -16.673099 0 1159200 -16.673099 -16.673099 -0.063435201 0.0071030434 0.11801201 -0.31542065 -16.673099 0 1159300 -16.673099 -16.673099 0.16514055 0.18852779 0.23888721 0.068006652 -16.673099 0 1159400 -16.673099 -16.673099 4.5308929e-05 0.0001377457 3.8669787e-05 -4.0488696e-05 -16.673099 0 1159500 -16.673099 -16.673099 2.1696736e-05 4.8685684e-05 -1.3441261e-05 2.9845784e-05 -16.673099 0 1159600 -16.673099 -16.673099 1.6277444e-09 6.8762633e-09 8.4939721e-09 -1.0487002e-08 -16.673099 0 1159686 -16.673099 -16.673099 -7.2549496e-10 -1.0709896e-09 -1.1696264e-09 6.4131042e-11 -16.673099 0 Loop time of 1.45303 on 1 procs for 749 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 = -16.672899329 -16.6730993464 -16.6730993464 Force two-norm initial, final = 0.0769058 1.37189e-12 Force max component initial, final = 0.0703702 6.89364e-13 Final line search alpha, max atom move = 1 6.89364e-13 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.181 | 1.181 | 1.181 | 0.0 | 81.28 Neigh | 0.010524 | 0.010524 | 0.010524 | 0.0 | 0.72 Comm | 0.072981 | 0.072981 | 0.072981 | 0.0 | 5.02 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.05 Other | | 0.1876 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 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 : 1159686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159686 -16.669903 -16.669903 27.932771 -14.758032 16.343496 82.212849 -16.669903 0 1159700 -16.669988 -16.669988 0.96574124 4.0688981 -4.0137445 2.8420701 -16.669988 0 1159800 -16.67 -16.67 0.23430182 0.25799339 -0.28319306 0.72810513 -16.67 0 1159900 -16.67 -16.67 -0.36547707 -0.28835929 -0.67791299 -0.13015894 -16.67 0 1160000 -16.67 -16.67 -0.13868156 -0.15820011 -0.36262604 0.10478147 -16.67 0 1160100 -16.67 -16.67 -0.0013915343 -0.0015496531 -0.0013340698 -0.0012908799 -16.67 0 1160200 -16.67 -16.67 0.00023460182 0.00032417525 0.00033651553 4.3114689e-05 -16.67 0 1160246 -16.67 -16.67 0.00088184969 0.00090320767 0.0010352908 0.00070705064 -16.67 0 Loop time of 1.07742 on 1 procs for 560 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 = -16.6699034785 -16.6700003343 -16.6700003343 Force two-norm initial, final = 0.053047 9.25725e-07 Force max component initial, final = 0.0484565 6.10282e-07 Final line search alpha, max atom move = 1 6.10282e-07 Iterations, force evaluations = 560 1119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91913 | 0.91913 | 0.91913 | 0.0 | 85.31 Neigh | 0.021089 | 0.021089 | 0.021089 | 0.0 | 1.96 Comm | 0.031489 | 0.031489 | 0.031489 | 0.0 | 2.92 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.06 Other | | 0.105 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63026 ave 63026 max 63026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63026 Ave neighs/atom = 543.328 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160246 -16.668275 -16.668275 15.588782 -7.0688284 8.6253273 45.209847 -16.668275 0 1160300 -16.668304 -16.668304 -2.1230809 -2.2586955 -1.9924309 -2.1181162 -16.668304 0 1160400 -16.668305 -16.668305 0.1833066 0.25080027 -0.024503895 0.32362341 -16.668305 0 1160500 -16.668305 -16.668305 0.00092274308 0.035396255 0.060989431 -0.093617456 -16.668305 0 1160600 -16.668305 -16.668305 -0.00065318575 0.00099111994 -0.0033339653 0.00038328809 -16.668305 0 1160700 -16.668305 -16.668305 -8.1035518e-06 -1.4347338e-05 -2.4546267e-05 1.4582949e-05 -16.668305 0 1160787 -16.668305 -16.668305 -2.7745222e-08 -2.9872323e-08 -2.8726954e-08 -2.4636389e-08 -16.668305 0 Loop time of 1.56674 on 1 procs for 541 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 = -16.668275206 -16.6683047421 -16.6683047421 Force two-norm initial, final = 0.0290199 6.17106e-11 Force max component initial, final = 0.0266507 1.76111e-11 Final line search alpha, max atom move = 1 1.76111e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3399 | 1.3399 | 1.3399 | 0.0 | 85.52 Neigh | 0.016068 | 0.016068 | 0.016068 | 0.0 | 1.03 Comm | 0.064304 | 0.064304 | 0.064304 | 0.0 | 4.10 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.04 Other | | 0.1456 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160787 -16.668019 -16.668019 2.6419832 -1.2885773 1.4808163 7.7337105 -16.668019 0 1160800 -16.66802 -16.66802 -0.22902925 -0.16778805 -0.21211446 -0.30718524 -16.66802 0 1160900 -16.66802 -16.66802 -0.027456366 -0.030863319 -0.0079270623 -0.043578717 -16.66802 0 1161000 -16.66802 -16.66802 -0.0037328363 0.0053879059 0.0037955019 -0.020381917 -16.66802 0 1161100 -16.66802 -16.66802 -0.0017484817 0.00016536905 -0.0023474074 -0.0030634068 -16.66802 0 1161142 -16.66802 -16.66802 5.4678985e-07 -1.6037496e-05 -6.046099e-06 2.3723965e-05 -16.66802 0 Loop time of 1.02276 on 1 procs for 355 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6680188014 -16.6680197008 -16.6680197008 Force two-norm initial, final = 0.00498092 1.46326e-07 Force max component initial, final = 0.00455931 2.79991e-08 Final line search alpha, max atom move = 0.5 1.39996e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86656 | 0.86656 | 0.86656 | 0.0 | 84.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05151 | 0.05151 | 0.05151 | 0.0 | 5.04 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.04 Other | | 0.1042 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 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 : 1161142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161142 -16.669135 -16.669135 -10.253751 4.5315893 -5.6544867 -29.638355 -16.669135 0 1161200 -16.669148 -16.669148 0.26616386 0.61173107 0.70243217 -0.51567165 -16.669148 0 1161300 -16.669148 -16.669148 -0.081481001 -0.0069008633 -0.12922863 -0.10831351 -16.669148 0 1161400 -16.669148 -16.669148 -3.5131343e-05 -0.00041420709 -3.4105735e-05 0.00034291879 -16.669148 0 1161498 -16.669148 -16.669148 -2.440943e-08 -2.4034275e-08 7.3693069e-09 -5.6563323e-08 -16.669148 0 Loop time of 0.629592 on 1 procs for 356 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 = -16.6691353077 -16.6691478234 -16.6691478234 Force two-norm initial, final = 0.0189495 2.19796e-08 Force max component initial, final = 0.0174732 4.12945e-09 Final line search alpha, max atom move = 0.5 2.06472e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55121 | 0.55121 | 0.55121 | 0.0 | 87.55 Neigh | 0.0039363 | 0.0039363 | 0.0039363 | 0.0 | 0.63 Comm | 0.019263 | 0.019263 | 0.019263 | 0.0 | 3.06 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.01 Modify | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.05 Other | | 0.05477 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 1161498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161498 -16.671622 -16.671622 -20.415532 12.440202 -11.261413 -62.425386 -16.671622 0 1161500 -16.671626 -16.671626 -13.408832 -23.586736 -17.04768 0.40791986 -16.671626 0 1161600 -16.671682 -16.671682 -0.61093109 -0.90423559 0.61619259 -1.5447503 -16.671682 0 1161700 -16.671683 -16.671683 -0.069271344 0.20707212 -0.10076237 -0.31412378 -16.671683 0 1161800 -16.671683 -16.671683 -0.12141638 -0.042250493 -0.017589538 -0.30440911 -16.671683 0 1161900 -16.671683 -16.671683 -0.0094031966 0.001382851 -0.0088280617 -0.020764379 -16.671683 0 1162000 -16.671683 -16.671683 -0.00078466859 -0.00073985641 -0.00058758078 -0.0010265686 -16.671683 0 1162100 -16.671683 -16.671683 4.4596503e-07 -4.9699038e-06 2.1210429e-05 -1.490263e-05 -16.671683 0 1162151 -16.671683 -16.671683 6.8159589e-07 1.2452576e-06 7.734383e-08 7.2218624e-07 -16.671683 0 Loop time of 1.22426 on 1 procs for 653 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 = -16.6716219266 -16.6716826331 -16.6716826331 Force two-norm initial, final = 0.0403307 8.67413e-10 Force max component initial, final = 0.0368006 7.33994e-10 Final line search alpha, max atom move = 1 7.33994e-10 Iterations, force evaluations = 653 1305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0647 | 1.0647 | 1.0647 | 0.0 | 86.97 Neigh | 0.0053959 | 0.0053959 | 0.0053959 | 0.0 | 0.44 Comm | 0.048117 | 0.048117 | 0.048117 | 0.0 | 3.93 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.05 Other | | 0.1052 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 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 : 1162151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162151 -16.675457 -16.675457 -33.114274 15.505445 -18.240383 -96.607883 -16.675457 0 1162200 -16.675597 -16.675597 -0.095182202 -0.35994591 -1.1871472 1.2615465 -16.675597 0 1162300 -16.675602 -16.675602 -0.066163847 -0.19986083 -0.15888456 0.16025385 -16.675602 0 1162400 -16.675602 -16.675602 -0.063032905 -0.22204788 0.15441636 -0.1214672 -16.675602 0 1162500 -16.675602 -16.675602 -0.023547424 -0.049077649 -0.049312285 0.027747663 -16.675602 0 1162600 -16.675602 -16.675602 1.3991006e-05 -0.001065643 -0.002949709 0.004057325 -16.675602 0 1162611 -16.675602 -16.675602 -0.00089586349 0.0027799938 -4.6715496e-05 -0.0054208688 -16.675602 0 Loop time of 1.18099 on 1 procs for 460 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 = -16.6754570937 -16.6756019345 -16.6756019345 Force two-norm initial, final = 0.0620364 3.72264e-06 Force max component initial, final = 0.0569451 3.19536e-06 Final line search alpha, max atom move = 1 3.19536e-06 Iterations, force evaluations = 460 919 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9634 | 0.9634 | 0.9634 | 0.0 | 81.58 Neigh | 0.018726 | 0.018726 | 0.018726 | 0.0 | 1.59 Comm | 0.058011 | 0.058011 | 0.058011 | 0.0 | 4.91 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.05 Other | | 0.1402 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162611 -16.680561 -16.680561 -42.394554 21.774465 -25.11014 -123.84799 -16.680561 0 1162700 -16.68081 -16.68081 2.6813157 5.6887759 -0.54288885 2.8980602 -16.68081 0 1162800 -16.680813 -16.680813 0.089427583 0.064722666 -0.47194816 0.67550825 -16.680813 0 1162900 -16.680813 -16.680813 0.18208606 -0.44914557 0.70691518 0.28848856 -16.680813 0 1163000 -16.680813 -16.680813 -0.0056248344 -0.0039758965 -0.0049964808 -0.007902126 -16.680813 0 1163100 -16.680813 -16.680813 0.0018278371 -0.0031299808 0.0039185329 0.0046949591 -16.680813 0 1163200 -16.680813 -16.680813 0.0010934853 0.0015866766 0.00064240166 0.0010513777 -16.680813 0 1163300 -16.680813 -16.680813 0.00021128753 0.00037769533 0.00030806334 -5.1896064e-05 -16.680813 0 1163318 -16.680813 -16.680813 1.5965495e-07 6.986609e-07 -3.739326e-09 -2.1595674e-07 -16.680813 0 Loop time of 1.12599 on 1 procs for 707 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6805614984 -16.680813095 -16.680813095 Force two-norm initial, final = 0.0800614 3.41674e-08 Force max component initial, final = 0.0729884 6.98861e-09 Final line search alpha, max atom move = 0.5 3.4943e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96203 | 0.96203 | 0.96203 | 0.0 | 85.44 Neigh | 0.010837 | 0.010837 | 0.010837 | 0.0 | 0.96 Comm | 0.038996 | 0.038996 | 0.038996 | 0.0 | 3.46 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.06 Other | | 0.1132 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 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 : 1163318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163318 -16.686782 -16.686782 -51.04871 26.558231 -31.622215 -148.08215 -16.686782 0 1163400 -16.687146 -16.687146 -1.2224537 1.6980037 -1.7470655 -3.6182993 -16.687146 0 1163500 -16.687147 -16.687147 0.040979964 0.030269656 0.12189979 -0.029229556 -16.687147 0 1163600 -16.687147 -16.687147 0.0056534553 0.0076988748 0.0046488245 0.0046126665 -16.687147 0 1163688 -16.687147 -16.687147 1.8125406e-05 4.265885e-07 1.016221e-05 4.3787419e-05 -16.687147 0 Loop time of 0.597378 on 1 procs for 370 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 = -16.6867817783 -16.6871470695 -16.6871470695 Force two-norm initial, final = 0.0959771 2.79987e-07 Force max component initial, final = 0.0872496 6.00939e-08 Final line search alpha, max atom move = 0.5 3.00469e-08 Iterations, force evaluations = 370 739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50131 | 0.50131 | 0.50131 | 0.0 | 83.92 Neigh | 0.007797 | 0.007797 | 0.007797 | 0.0 | 1.31 Comm | 0.022241 | 0.022241 | 0.022241 | 0.0 | 3.72 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.06 Other | | 0.06559 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63026 ave 63026 max 63026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63026 Ave neighs/atom = 543.328 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 : 1163688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163688 -16.693821 -16.693821 -57.94416 31.124521 -38.028352 -166.92865 -16.693821 0 1163700 -16.694196 -16.694196 7.7182196 3.4150737 13.471573 6.2680121 -16.694196 0 1163800 -16.694278 -16.694278 0.28198267 -0.89289854 -0.29880794 2.0376545 -16.694278 0 1163900 -16.694278 -16.694278 -0.50413616 0.10862492 -0.84232224 -0.77871115 -16.694278 0 1164000 -16.694278 -16.694278 0.092363206 0.3444456 -0.18881547 0.12145949 -16.694278 0 1164100 -16.694278 -16.694278 -0.023668761 -0.065883166 -0.031270808 0.026147691 -16.694278 0 1164200 -16.694278 -16.694278 -0.00021456254 -8.0046957e-05 -0.00034241934 -0.00022122133 -16.694278 0 1164286 -16.694278 -16.694278 6.2330608e-08 3.4257737e-08 6.017108e-08 9.2563005e-08 -16.694278 0 Loop time of 1.7715 on 1 procs for 598 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6938208261 -16.6942783049 -16.6942783049 Force two-norm initial, final = 0.108427 3.95358e-10 Force max component initial, final = 0.0983257 8.51819e-11 Final line search alpha, max atom move = 0.5 4.25909e-11 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4356 | 1.4356 | 1.4356 | 0.0 | 81.04 Neigh | 0.0072973 | 0.0072973 | 0.0072973 | 0.0 | 0.41 Comm | 0.075347 | 0.075347 | 0.075347 | 0.0 | 4.25 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.01 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.04 Other | | 0.2524 | | | 14.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63066 ave 63066 max 63066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63066 Ave neighs/atom = 543.672 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 : 1164286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164286 -16.701111 -16.701111 -57.710268 37.386852 -42.742484 -167.77517 -16.701111 0 1164300 -16.701516 -16.701516 -1.1156119 36.270684 -16.981625 -22.635895 -16.701516 0 1164400 -16.701585 -16.701585 0.20548076 -0.10542933 0.38965149 0.33222012 -16.701585 0 1164500 -16.701585 -16.701585 -0.29756972 -0.44666123 -0.17666635 -0.26938157 -16.701585 0 1164600 -16.701585 -16.701585 -0.0017978853 0.00057588075 -0.0042641558 -0.0017053807 -16.701585 0 1164654 -16.701585 -16.701585 4.4838292e-06 4.4085001e-06 5.4159239e-06 3.6270634e-06 -16.701585 0 Loop time of 0.854331 on 1 procs for 368 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 = -16.7011112986 -16.7015852927 -16.7015852927 Force two-norm initial, final = 0.11035 1.58974e-07 Force max component initial, final = 0.0987935 3.36475e-08 Final line search alpha, max atom move = 0.5 1.68238e-08 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7529 | 0.7529 | 0.7529 | 0.0 | 88.13 Neigh | 0.00789 | 0.00789 | 0.00789 | 0.0 | 0.92 Comm | 0.023288 | 0.023288 | 0.023288 | 0.0 | 2.73 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.05 Other | | 0.06968 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63090 ave 63090 max 63090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63090 Ave neighs/atom = 543.879 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 : 1164654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164654 -16.707695 -16.707695 -52.050462 40.919126 -46.344256 -150.72625 -16.707695 0 1164700 -16.708058 -16.708058 -11.069549 -11.863443 -5.8649059 -15.480298 -16.708058 0 1164800 -16.708074 -16.708074 0.26445912 -0.26751701 0.52977344 0.53112092 -16.708074 0 1164900 -16.708074 -16.708074 0.0049209206 -0.019243666 0.053920524 -0.019914096 -16.708074 0 1165000 -16.708074 -16.708074 0.00070120241 -0.0016848769 0.0066867688 -0.0028982847 -16.708074 0 1165100 -16.708074 -16.708074 7.7051792e-05 0.00014232932 -2.1162326e-05 0.00010998838 -16.708074 0 1165200 -16.708074 -16.708074 1.5203978e-06 3.0374652e-06 2.8147412e-07 1.2422542e-06 -16.708074 0 1165300 -16.708074 -16.708074 -4.9888033e-07 -8.6889231e-07 -8.8891498e-08 -5.3885717e-07 -16.708074 0 1165369 -16.708074 -16.708074 6.3311858e-08 7.1305396e-08 5.2690908e-08 6.593927e-08 -16.708074 0 Loop time of 1.713 on 1 procs for 715 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7076948793 -16.7080739511 -16.7080739511 Force two-norm initial, final = 0.10117 6.51888e-11 Force max component initial, final = 0.0887273 4.19559e-11 Final line search alpha, max atom move = 1 4.19559e-11 Iterations, force evaluations = 715 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3811 | 1.3811 | 1.3811 | 0.0 | 80.62 Neigh | 0.036946 | 0.036946 | 0.036946 | 0.0 | 2.16 Comm | 0.057246 | 0.057246 | 0.057246 | 0.0 | 3.34 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.04 Other | | 0.2368 | | | 13.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 1165369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165369 -16.712204 -16.712204 -34.183496 44.105544 -46.556702 -100.09933 -16.712204 0 1165400 -16.712365 -16.712365 -1.2587782 -4.6159964 4.2853547 -3.4456927 -16.712365 0 1165500 -16.712377 -16.712377 0.17040781 -0.42587388 0.66932073 0.26777659 -16.712377 0 1165600 -16.712377 -16.712377 0.13342413 0.034058746 -0.17447295 0.54068659 -16.712377 0 1165700 -16.712377 -16.712377 0.024912499 0.1195561 -0.044542961 -0.00027563968 -16.712377 0 1165800 -16.712377 -16.712377 0.0027649769 0.0011585468 -0.00079389748 0.0079302815 -16.712377 0 1165900 -16.712377 -16.712377 1.1262941e-05 4.9259122e-06 2.5711783e-05 3.1511267e-06 -16.712377 0 1166000 -16.712377 -16.712377 3.7695097e-07 7.4853639e-07 4.540866e-07 -7.1770097e-08 -16.712377 0 1166100 -16.712377 -16.712377 8.0243267e-09 1.0360165e-07 -4.0808674e-08 -3.8719994e-08 -16.712377 0 1166176 -16.712377 -16.712377 4.3138376e-10 3.3862934e-10 -5.8063645e-11 1.0135856e-09 -16.712377 0 Loop time of 1.6999 on 1 procs for 807 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 = -16.7122040533 -16.712376883 -16.712376883 Force two-norm initial, final = 0.073305 7.60148e-13 Force max component initial, final = 0.0589093 5.96536e-13 Final line search alpha, max atom move = 1 5.96536e-13 Iterations, force evaluations = 807 1613 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3974 | 1.3974 | 1.3974 | 0.0 | 82.21 Neigh | 0.011522 | 0.011522 | 0.011522 | 0.0 | 0.68 Comm | 0.045234 | 0.045234 | 0.045234 | 0.0 | 2.66 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.05 Other | | 0.2447 | | | 14.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166176 -16.71306 -16.71306 -4.9610351 45.538827 -42.144157 -18.277776 -16.71306 0 1166200 -16.713069 -16.713069 0.35902894 -0.67228634 2.1790183 -0.42964511 -16.713069 0 1166300 -16.71307 -16.71307 -0.001673375 0.030747464 0.0026686543 -0.038436243 -16.71307 0 1166400 -16.71307 -16.71307 0.00022695358 -0.00046250303 0.00053153722 0.00061182656 -16.71307 0 1166500 -16.71307 -16.71307 -1.0203851e-05 -1.6887325e-05 -1.1785344e-05 -1.9388845e-06 -16.71307 0 1166538 -16.71307 -16.71307 -2.4060604e-08 -2.9285695e-08 -1.4196324e-08 -2.8699792e-08 -16.71307 0 Loop time of 0.768085 on 1 procs for 362 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 = -16.713060272 -16.7130698725 -16.7130698725 Force two-norm initial, final = 0.0382732 1.49731e-10 Force max component initial, final = 0.0267955 3.13369e-11 Final line search alpha, max atom move = 0.5 1.56685e-11 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65745 | 0.65745 | 0.65745 | 0.0 | 85.60 Neigh | 0.003212 | 0.003212 | 0.003212 | 0.0 | 0.42 Comm | 0.025607 | 0.025607 | 0.025607 | 0.0 | 3.33 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.06 Other | | 0.08125 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 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 : 1166538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166538 -16.709224 -16.709224 32.648584 42.456542 -33.338028 88.827239 -16.709224 0 1166600 -16.709344 -16.709344 -2.9458298 -4.2460256 -0.61958425 -3.9718795 -16.709344 0 1166700 -16.709347 -16.709347 0.95243695 -0.68903819 0.86351375 2.6828353 -16.709347 0 1166800 -16.709347 -16.709347 -0.11121686 -0.4720231 0.0059909049 0.13238161 -16.709347 0 1166900 -16.709347 -16.709347 0.0037925732 -0.0031500774 0.014123242 0.00040455499 -16.709347 0 1167000 -16.709347 -16.709347 6.0758496e-05 5.770191e-05 7.1294156e-05 5.3279423e-05 -16.709347 0 1167100 -16.709347 -16.709347 1.7007544e-08 2.7922765e-08 2.4136729e-08 -1.0368609e-09 -16.709347 0 1167101 -16.709347 -16.709347 -2.3075e-09 -3.9343659e-09 -5.4434623e-09 2.4553282e-09 -16.709347 0 Loop time of 1.4464 on 1 procs for 563 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 = -16.7092235688 -16.7093472105 -16.7093472105 Force two-norm initial, final = 0.0642009 1.01378e-11 Force max component initial, final = 0.0522655 3.20374e-12 Final line search alpha, max atom move = 1 3.20374e-12 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.231 | 1.231 | 1.231 | 0.0 | 85.11 Neigh | 0.0096314 | 0.0096314 | 0.0096314 | 0.0 | 0.67 Comm | 0.052891 | 0.052891 | 0.052891 | 0.0 | 3.66 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.05 Other | | 0.152 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1167101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167101 -16.700979 -16.700979 70.419993 35.07337 -22.567445 198.75405 -16.700979 0 1167200 -16.701552 -16.701552 1.3444024 3.6543488 2.2520441 -1.8731857 -16.701552 0 1167300 -16.701553 -16.701553 -0.072295419 0.04339788 -0.64125206 0.38096792 -16.701553 0 1167400 -16.701553 -16.701553 0.35799376 0.44015481 0.46626919 0.16755728 -16.701553 0 1167500 -16.701553 -16.701553 0.0059732468 -0.036187814 0.12293927 -0.068831719 -16.701553 0 1167600 -16.701553 -16.701553 0.0031195736 -0.027262635 0.010974685 0.025646671 -16.701553 0 1167638 -16.701553 -16.701553 0.0020228866 0.0027103363 -0.00010270738 0.0034610308 -16.701553 0 Loop time of 1.55514 on 1 procs for 537 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 = -16.7009789484 -16.7015533712 -16.7015533712 Force two-norm initial, final = 0.127137 2.72927e-06 Force max component initial, final = 0.116963 2.03661e-06 Final line search alpha, max atom move = 1 2.03661e-06 Iterations, force evaluations = 537 1073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3313 | 1.3313 | 1.3313 | 0.0 | 85.61 Neigh | 0.030653 | 0.030653 | 0.030653 | 0.0 | 1.97 Comm | 0.035107 | 0.035107 | 0.035107 | 0.0 | 2.26 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.04 Other | | 0.1572 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63114 ave 63114 max 63114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63114 Ave neighs/atom = 544.086 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 : 1167638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167638 -16.689882 -16.689882 97.635111 22.538431 -12.131072 282.49797 -16.689882 0 1167700 -16.690975 -16.690975 8.0480438 -1.8664817 10.981064 15.029549 -16.690975 0 1167800 -16.690989 -16.690989 0.21242932 -0.068624601 0.18002794 0.52588463 -16.690989 0 1167900 -16.690989 -16.690989 -0.035775025 -0.19129122 -0.13089778 0.21486393 -16.690989 0 1168000 -16.690989 -16.690989 -0.13280067 -0.20431566 -0.072099657 -0.1219867 -16.690989 0 1168100 -16.690989 -16.690989 -0.00090463653 -0.0013268209 -0.00054438582 -0.00084270287 -16.690989 0 1168200 -16.690989 -16.690989 -8.4204152e-06 -5.421783e-06 -5.5149615e-06 -1.4324501e-05 -16.690989 0 1168260 -16.690989 -16.690989 -5.550006e-08 -4.3502205e-08 -6.9966786e-08 -5.3031188e-08 -16.690989 0 Loop time of 1.18822 on 1 procs for 622 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 = -16.6898820797 -16.6909894022 -16.6909894022 Force two-norm initial, final = 0.177876 6.32612e-11 Force max component initial, final = 0.166298 4.12059e-11 Final line search alpha, max atom move = 1 4.12059e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97467 | 0.97467 | 0.97467 | 0.0 | 82.03 Neigh | 0.040202 | 0.040202 | 0.040202 | 0.0 | 3.38 Comm | 0.036642 | 0.036642 | 0.036642 | 0.0 | 3.08 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.06 Other | | 0.1359 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 Neighbor list builds = 21 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 : 1168260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168260 -16.677744 -16.677744 111.24231 8.2239433 -2.9886592 328.49164 -16.677744 0 1168300 -16.679113 -16.679113 -26.584086 -62.971646 -41.973037 25.192423 -16.679113 0 1168400 -16.679179 -16.679179 -1.4764376 -1.0392787 -3.005958 -0.3840761 -16.679179 0 1168500 -16.67918 -16.67918 -0.11514392 0.4812219 -0.54380471 -0.28284894 -16.67918 0 1168600 -16.67918 -16.67918 -0.012201297 -0.076199048 -0.0036926337 0.043287791 -16.67918 0 1168700 -16.67918 -16.67918 -0.0064280878 0.028139413 -0.038034921 -0.009388756 -16.67918 0 1168752 -16.67918 -16.67918 -3.1233321e-05 -0.00026812709 7.0645307e-05 0.00010378182 -16.67918 0 Loop time of 0.768752 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 = energy tolerance Energy initial, next-to-last, final = -16.6777435584 -16.6791797887 -16.6791797887 Force two-norm initial, final = 0.205966 1.81695e-07 Force max component initial, final = 0.19346 1.5801e-07 Final line search alpha, max atom move = 1 1.5801e-07 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62513 | 0.62513 | 0.62513 | 0.0 | 81.32 Neigh | 0.036454 | 0.036454 | 0.036454 | 0.0 | 4.74 Comm | 0.028548 | 0.028548 | 0.028548 | 0.0 | 3.71 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.06 Other | | 0.078 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 Neighbor list builds = 27 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168752 -16.665863 -16.665863 113.56303 -2.3782931 2.3815978 340.68579 -16.665863 0 1168800 -16.667308 -16.667308 6.640811 -1.3477387 36.712204 -15.442033 -16.667308 0 1168900 -16.667361 -16.667361 -0.11432084 -0.13240094 -0.2952764 0.084714823 -16.667361 0 1169000 -16.667361 -16.667361 -0.27672309 -0.44046313 -0.25298595 -0.13672018 -16.667361 0 1169100 -16.667361 -16.667361 -0.087734064 -0.23438447 -0.11794134 0.089123626 -16.667361 0 1169200 -16.667361 -16.667361 -0.31306551 -0.49648 -0.22921062 -0.2135059 -16.667361 0 1169300 -16.667361 -16.667361 -0.042181874 0.1180983 -0.11388068 -0.13076324 -16.667361 0 1169400 -16.667361 -16.667361 -0.0057875716 -0.012580933 0.0089071166 -0.013688899 -16.667361 0 1169500 -16.667361 -16.667361 3.2391329e-06 -2.3262924e-05 4.3904177e-05 -1.0923854e-05 -16.667361 0 1169534 -16.667361 -16.667361 4.2136312e-08 -5.4665249e-07 6.8184902e-07 -8.7875972e-09 -16.667361 0 Loop time of 1.43985 on 1 procs for 782 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 = -16.6658634021 -16.6673612104 -16.6673612104 Force two-norm initial, final = 0.213246 5.46393e-09 Force max component initial, final = 0.200746 1.18538e-09 Final line search alpha, max atom move = 0.5 5.92692e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1526 | 1.1526 | 1.1526 | 0.0 | 80.05 Neigh | 0.069206 | 0.069206 | 0.069206 | 0.0 | 4.81 Comm | 0.062015 | 0.062015 | 0.062015 | 0.0 | 4.31 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.02 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.06 Other | | 0.155 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 Neighbor list builds = 27 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 : 1169534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169534 -16.654924 -16.654924 107.54115 -9.126326 4.3437473 327.40602 -16.654924 0 1169600 -16.656264 -16.656264 -3.944075 1.3444888 1.151422 -14.328136 -16.656264 0 1169700 -16.656286 -16.656286 0.016274057 -0.15904925 0.25738314 -0.049511723 -16.656286 0 1169800 -16.656286 -16.656286 0.017419416 0.026592418 0.015911922 0.0097539075 -16.656286 0 1169900 -16.656286 -16.656286 -0.00021929303 -0.00024349346 -0.00020133038 -0.00021305524 -16.656286 0 1170000 -16.656286 -16.656286 -2.1288619e-05 -2.2598433e-05 -4.205457e-05 7.871454e-07 -16.656286 0 1170100 -16.656286 -16.656286 -1.6885649e-09 -3.3754166e-08 -5.6118687e-08 8.4807158e-08 -16.656286 0 1170141 -16.656286 -16.656286 -7.9708723e-11 8.837912e-10 -2.506048e-10 -8.7231257e-10 -16.656286 0 Loop time of 1.39215 on 1 procs for 607 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 = -16.6549235184 -16.656285791 -16.656285791 Force two-norm initial, final = 0.204754 2.69095e-12 Force max component initial, final = 0.193027 5.81618e-13 Final line search alpha, max atom move = 1 5.81618e-13 Iterations, force evaluations = 607 1213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1576 | 1.1576 | 1.1576 | 0.0 | 83.15 Neigh | 0.024446 | 0.024446 | 0.024446 | 0.0 | 1.76 Comm | 0.043074 | 0.043074 | 0.043074 | 0.0 | 3.09 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.05 Other | | 0.1662 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 23 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170141 -16.645242 -16.645242 98.287891 -13.289795 6.1035392 302.04993 -16.645242 0 1170200 -16.646353 -16.646353 -1.4338116 -1.870283 -1.0638074 -1.3673444 -16.646353 0 1170300 -16.646381 -16.646381 -0.17907531 -0.24393708 -0.074340688 -0.21894815 -16.646381 0 1170400 -16.646381 -16.646381 0.00016934987 0.0039599667 -0.0011885474 -0.0022633698 -16.646381 0 1170496 -16.646381 -16.646381 1.0863316e-06 2.4264817e-05 -3.6044765e-06 -1.7401346e-05 -16.646381 0 Loop time of 0.788639 on 1 procs for 355 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6452419706 -16.6463807749 -16.6463807749 Force two-norm initial, final = 0.188606 1.97119e-07 Force max component initial, final = 0.178174 4.90406e-08 Final line search alpha, max atom move = 0.5 2.45203e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63896 | 0.63896 | 0.63896 | 0.0 | 81.02 Neigh | 0.029078 | 0.029078 | 0.029078 | 0.0 | 3.69 Comm | 0.022855 | 0.022855 | 0.022855 | 0.0 | 2.90 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.01 Modify | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.05 Other | | 0.09728 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 19 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170496 -16.636956 -16.636956 84.063913 -15.694783 6.3755699 261.51095 -16.636956 0 1170500 -16.637351 -16.637351 -276.88221 -377.5257 -387.619 -65.501941 -16.637351 0 1170600 -16.63782 -16.63782 -0.72164443 -0.59561348 -2.5952886 1.0259688 -16.63782 0 1170700 -16.637825 -16.637825 0.018302852 -0.48163549 -0.026672818 0.56321686 -16.637825 0 1170800 -16.637825 -16.637825 -0.0011151831 -0.0016686134 -0.0030936268 0.0014166909 -16.637825 0 1170851 -16.637825 -16.637825 -6.660672e-06 -4.3566547e-05 4.6090779e-05 -2.2506247e-05 -16.637825 0 Loop time of 0.759724 on 1 procs for 355 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 = -16.6369561368 -16.6378249432 -16.6378249432 Force two-norm initial, final = 0.163469 6.68883e-07 Force max component initial, final = 0.154341 1.38718e-07 Final line search alpha, max atom move = 0.5 6.9359e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61384 | 0.61384 | 0.61384 | 0.0 | 80.80 Neigh | 0.037566 | 0.037566 | 0.037566 | 0.0 | 4.94 Comm | 0.024541 | 0.024541 | 0.024541 | 0.0 | 3.23 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.05 Other | | 0.08327 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62874 ave 62874 max 62874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62874 Ave neighs/atom = 542.017 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170851 -16.630022 -16.630022 70.26785 -15.959646 5.3595989 221.4036 -16.630022 0 1170900 -16.630632 -16.630632 1.1826374 0.7041551 1.1335184 1.7102387 -16.630632 0 1171000 -16.630648 -16.630648 0.0055577303 -0.38256432 -0.71437802 1.1136155 -16.630648 0 1171100 -16.630649 -16.630649 0.030885333 0.5958369 -0.18069644 -0.32248446 -16.630649 0 1171200 -16.630649 -16.630649 -0.054161001 -0.25045299 -0.2950255 0.38299548 -16.630649 0 1171300 -16.630649 -16.630649 0.002857286 0.01526071 -0.0086094393 0.0019205879 -16.630649 0 1171400 -16.630649 -16.630649 0.00070695999 0.00048857183 -0.0088099345 0.010442243 -16.630649 0 1171500 -16.630649 -16.630649 0.00013040021 -0.00040978641 0.0006140407 0.00018694635 -16.630649 0 1171558 -16.630649 -16.630649 2.461612e-06 -9.4651761e-07 5.4287255e-06 2.9026282e-06 -16.630649 0 Loop time of 1.33784 on 1 procs for 707 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 = -16.6300217043 -16.6306489559 -16.6306489559 Force two-norm initial, final = 0.138393 1.13813e-07 Force max component initial, final = 0.130729 2.61919e-08 Final line search alpha, max atom move = 0.5 1.30959e-08 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1222 | 1.1222 | 1.1222 | 0.0 | 83.88 Neigh | 0.015658 | 0.015658 | 0.015658 | 0.0 | 1.17 Comm | 0.046195 | 0.046195 | 0.046195 | 0.0 | 3.45 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.06 Other | | 0.1528 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171558 -16.624407 -16.624407 55.675806 -15.994082 3.8618856 179.15962 -16.624407 0 1171600 -16.624807 -16.624807 -1.1886941 -0.50042201 -6.5261886 3.4605283 -16.624807 0 1171700 -16.624826 -16.624826 -0.052255195 -0.34711441 -0.27977442 0.47012325 -16.624826 0 1171800 -16.624826 -16.624826 -0.04418554 -0.2108789 0.19825459 -0.11993232 -16.624826 0 1171900 -16.624826 -16.624826 -0.0051420651 0.051074065 -0.019009966 -0.047490294 -16.624826 0 1172000 -16.624826 -16.624826 0.001045291 0.0079226893 0.00075439632 -0.0055412126 -16.624826 0 1172039 -16.624826 -16.624826 0.0013395148 0.0025610859 0.0013820588 7.5399699e-05 -16.624826 0 Loop time of 0.916875 on 1 procs for 481 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6244071203 -16.6248258236 -16.6248258236 Force two-norm initial, final = 0.112123 1.90987e-06 Force max component initial, final = 0.105828 1.51335e-06 Final line search alpha, max atom move = 1 1.51335e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74916 | 0.74916 | 0.74916 | 0.0 | 81.71 Neigh | 0.023725 | 0.023725 | 0.023725 | 0.0 | 2.59 Comm | 0.032887 | 0.032887 | 0.032887 | 0.0 | 3.59 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.06 Other | | 0.1103 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172039 -16.620059 -16.620059 43.130785 -13.442283 3.4389238 139.39571 -16.620059 0 1172100 -16.620311 -16.620311 -1.0380444 -2.4391884 -1.5273987 0.85245383 -16.620311 0 1172200 -16.620315 -16.620315 0.20116947 0.12826522 0.28942906 0.18581413 -16.620315 0 1172300 -16.620315 -16.620315 0.003122277 0.0065696791 0.0034793401 -0.00068218819 -16.620315 0 1172400 -16.620315 -16.620315 0.00061266322 0.00022878634 0.0011104026 0.00049880067 -16.620315 0 1172500 -16.620315 -16.620315 0.00010819179 0.00018137056 3.1903778e-05 0.00011130102 -16.620315 0 1172600 -16.620315 -16.620315 2.2217651e-06 4.0387879e-06 -5.2808222e-06 7.9073295e-06 -16.620315 0 1172614 -16.620315 -16.620315 -5.6112198e-05 -3.4508373e-05 -8.3257343e-05 -5.0570879e-05 -16.620315 0 Loop time of 1.05491 on 1 procs for 575 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 = -16.6200590571 -16.6203148934 -16.6203148934 Force two-norm initial, final = 0.0872354 6.14812e-08 Force max component initial, final = 0.0823664 4.92066e-08 Final line search alpha, max atom move = 1 4.92066e-08 Iterations, force evaluations = 575 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89288 | 0.89288 | 0.89288 | 0.0 | 84.64 Neigh | 0.007024 | 0.007024 | 0.007024 | 0.0 | 0.67 Comm | 0.037812 | 0.037812 | 0.037812 | 0.0 | 3.58 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.06 Other | | 0.1163 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 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 : 1172614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172614 -16.616934 -16.616934 31.80037 -8.5528482 3.1968484 100.75711 -16.616934 0 1172700 -16.617068 -16.617068 -0.68088277 -0.67869891 -1.9789902 0.61504083 -16.617068 0 1172800 -16.617069 -16.617069 -0.27392992 -0.48244434 0.087279492 -0.42662491 -16.617069 0 1172900 -16.617069 -16.617069 -0.11615115 0.0011170243 -0.17477465 -0.17479582 -16.617069 0 1173000 -16.617069 -16.617069 0.0094613865 0.065429464 -0.028026676 -0.0090186284 -16.617069 0 1173100 -16.617069 -16.617069 3.5048031e-05 3.7036368e-05 3.5854012e-05 3.2253714e-05 -16.617069 0 1173196 -16.617069 -16.617069 3.1302419e-08 7.6507112e-08 -1.1447545e-08 2.884769e-08 -16.617069 0 Loop time of 1.1957 on 1 procs for 582 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 = -16.6169336444 -16.6170685574 -16.6170685574 Force two-norm initial, final = 0.0629587 1.95936e-10 Force max component initial, final = 0.0595509 4.52277e-11 Final line search alpha, max atom move = 0.5 2.26138e-11 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0074 | 1.0074 | 1.0074 | 0.0 | 84.25 Neigh | 0.006074 | 0.006074 | 0.006074 | 0.0 | 0.51 Comm | 0.037939 | 0.037939 | 0.037939 | 0.0 | 3.17 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.05 Other | | 0.1435 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173196 -16.614985 -16.614985 19.183592 -6.5653362 1.6569945 62.459119 -16.614985 0 1173200 -16.615006 -16.615006 -67.100798 -94.988752 -96.657051 -9.6565905 -16.615006 0 1173300 -16.615038 -16.615038 0.062257979 -0.07978993 -0.28548121 0.55204508 -16.615038 0 1173400 -16.615038 -16.615038 0.00060485862 -0.00076501532 -0.0010256569 0.003605248 -16.615038 0 1173405 -16.615038 -16.615038 7.9538696e-05 0.0034909379 0.00079024425 -0.0040425661 -16.615038 0 Loop time of 0.51843 on 1 procs for 209 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6149848814 -16.6150375454 -16.6150375454 Force two-norm initial, final = 0.0390791 4.55275e-06 Force max component initial, final = 0.0369226 2.38976e-06 Final line search alpha, max atom move = 1 2.38976e-06 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45797 | 0.45797 | 0.45797 | 0.0 | 88.34 Neigh | 0.0061412 | 0.0061412 | 0.0061412 | 0.0 | 1.18 Comm | 0.01356 | 0.01356 | 0.01356 | 0.0 | 2.62 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.05 Other | | 0.04044 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 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 : 1173405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173405 -16.614194 -16.614194 8.3704738 -1.4388673 0.69950771 25.850781 -16.614194 0 1173500 -16.614203 -16.614203 0.11437027 -0.012808602 0.12305865 0.23286077 -16.614203 0 1173600 -16.614203 -16.614203 0.0012093709 -0.00065136836 0.0016206693 0.0026588118 -16.614203 0 1173700 -16.614203 -16.614203 -0.00049471474 -0.00064863332 -0.00029462332 -0.00054088757 -16.614203 0 1173768 -16.614203 -16.614203 -1.9199395e-06 -1.9772222e-06 -2.1718817e-06 -1.6107146e-06 -16.614203 0 Loop time of 0.627859 on 1 procs for 363 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 = -16.614193968 -16.6142030467 -16.6142030467 Force two-norm initial, final = 0.0161012 6.07618e-08 Force max component initial, final = 0.0152835 1.71551e-08 Final line search alpha, max atom move = 0.5 8.57755e-09 Iterations, force evaluations = 363 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52823 | 0.52823 | 0.52823 | 0.0 | 84.13 Neigh | 0.0027761 | 0.0027761 | 0.0027761 | 0.0 | 0.44 Comm | 0.023766 | 0.023766 | 0.023766 | 0.0 | 3.79 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.07 Other | | 0.07258 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173768 -16.614553 -16.614553 -2.7730102 1.9897527 -0.23919476 -10.069589 -16.614553 0 1173800 -16.614555 -16.614555 -0.17400055 -0.32671427 -0.092281955 -0.10300543 -16.614555 0 1173900 -16.614555 -16.614555 -0.0033100107 -0.0082317934 0.0055341738 -0.0072324126 -16.614555 0 1174000 -16.614555 -16.614555 -3.4857587e-05 4.9583453e-05 -2.8760093e-05 -0.00012539612 -16.614555 0 1174088 -16.614555 -16.614555 -8.9259041e-06 1.5454729e-05 -1.1016369e-05 -3.1216072e-05 -16.614555 0 Loop time of 0.649544 on 1 procs for 320 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 = -16.6145531249 -16.6145545745 -16.6145545745 Force two-norm initial, final = 0.00638752 2.18877e-08 Force max component initial, final = 0.00595365 1.84565e-08 Final line search alpha, max atom move = 1 1.84565e-08 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5541 | 0.5541 | 0.5541 | 0.0 | 85.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019459 | 0.019459 | 0.019459 | 0.0 | 3.00 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.05 Other | | 0.07555 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 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 : 1174088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174088 -16.61606 -16.61606 -13.624815 4.0186198 0.097500536 -44.990565 -16.61606 0 1174100 -16.616083 -16.616083 -2.7069908 0.40020412 -1.6904227 -6.8307537 -16.616083 0 1174200 -16.616089 -16.616089 -0.1232803 0.30388189 0.79386701 -1.4675898 -16.616089 0 1174300 -16.616089 -16.616089 0.084861682 0.21584433 0.24116474 -0.20242402 -16.616089 0 1174400 -16.616089 -16.616089 0.11862641 0.20189011 0.14102068 0.012968444 -16.616089 0 1174500 -16.616089 -16.616089 -0.014750951 -0.0088542633 -0.0029716838 -0.032426907 -16.616089 0 1174600 -16.616089 -16.616089 -0.00058285364 0.001631278 -0.0021819837 -0.0011978552 -16.616089 0 1174700 -16.616089 -16.616089 -0.00033724363 0.00030168749 -0.0036254208 0.0023120024 -16.616089 0 1174800 -16.616089 -16.616089 -0.0009631094 -0.0022610553 -0.001729136 0.0011008631 -16.616089 0 1174900 -16.616089 -16.616089 0.00036838948 0.00081188812 0.00011489481 0.00017838551 -16.616089 0 1175000 -16.616089 -16.616089 -5.9552626e-06 -6.4836939e-06 -4.5489243e-06 -6.8331695e-06 -16.616089 0 1175034 -16.616089 -16.616089 1.0625767e-06 7.9186036e-07 1.3103313e-06 1.0855384e-06 -16.616089 0 Loop time of 2.02448 on 1 procs for 946 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 = -16.6160598677 -16.6160890498 -16.6160890498 Force two-norm initial, final = 0.0281085 1.21488e-09 Force max component initial, final = 0.0266002 7.74654e-10 Final line search alpha, max atom move = 1 7.74654e-10 Iterations, force evaluations = 946 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7042 | 1.7042 | 1.7042 | 0.0 | 84.18 Neigh | 0.0088513 | 0.0088513 | 0.0088513 | 0.0 | 0.44 Comm | 0.07699 | 0.07699 | 0.07699 | 0.0 | 3.80 Output | 0.0010111 | 0.0010111 | 0.0010111 | 0.0 | 0.05 Modify | 0.0010612 | 0.0010612 | 0.0010612 | 0.0 | 0.05 Other | | 0.2324 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 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 : 1175034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175034 -16.618736 -16.618736 -23.62097 8.4842718 -0.57396134 -78.773219 -16.618736 0 1175100 -16.618822 -16.618822 -0.79071318 -4.9073904 -2.3033745 4.8386253 -16.618822 0 1175200 -16.618827 -16.618827 -0.0098550728 0.35866753 1.0354012 -1.4236339 -16.618827 0 1175300 -16.618827 -16.618827 -0.04618617 -0.12499713 0.5438862 -0.55744757 -16.618827 0 1175400 -16.618827 -16.618827 0.051445551 0.034007259 0.072929809 0.047399585 -16.618827 0 1175500 -16.618827 -16.618827 0.00074373717 6.6976434e-06 0.0021224555 0.00010205836 -16.618827 0 1175600 -16.618827 -16.618827 1.4040272e-05 -9.609981e-06 7.484589e-05 -2.3115094e-05 -16.618827 0 1175700 -16.618827 -16.618827 2.2202764e-06 4.3073708e-07 9.8727169e-06 -3.6426249e-06 -16.618827 0 1175800 -16.618827 -16.618827 -1.359035e-07 -4.036252e-07 -3.9641836e-07 3.9233306e-07 -16.618827 0 1175900 -16.618827 -16.618827 -3.2063905e-09 -1.4099662e-09 -2.6326828e-09 -5.5765226e-09 -16.618827 0 1175945 -16.618827 -16.618827 2.1528218e-09 1.4559105e-09 3.0385724e-09 1.9639824e-09 -16.618827 0 Loop time of 2.8646 on 1 procs for 911 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 = -16.6187364024 -16.6188271635 -16.6188271635 Force two-norm initial, final = 0.0493079 2.89436e-12 Force max component initial, final = 0.0465696 1.7961e-12 Final line search alpha, max atom move = 1 1.7961e-12 Iterations, force evaluations = 911 1821 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4119 | 2.4119 | 2.4119 | 0.0 | 84.20 Neigh | 0.012933 | 0.012933 | 0.012933 | 0.0 | 0.45 Comm | 0.10254 | 0.10254 | 0.10254 | 0.0 | 3.58 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.01 Modify | 0.0010667 | 0.0010667 | 0.0010667 | 0.0 | 0.04 Other | | 0.3359 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 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 : 1175945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175945 -16.622617 -16.622617 -35.798455 9.066566 -3.4818926 -112.98004 -16.622617 0 1176000 -16.622801 -16.622801 0.28434095 0.9988564 -5.7491075 5.6032739 -16.622801 0 1176100 -16.622806 -16.622806 -0.2845788 -0.19100076 -0.20462087 -0.45811476 -16.622806 0 1176200 -16.622806 -16.622806 -0.034023592 -0.052432689 0.02028249 -0.069920576 -16.622806 0 1176300 -16.622806 -16.622806 -2.958097e-06 2.0135593e-06 2.8039216e-05 -3.8927066e-05 -16.622806 0 Loop time of 0.684148 on 1 procs for 355 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 = -16.6226168377 -16.6228060496 -16.6228060496 Force two-norm initial, final = 0.0705614 3.24521e-07 Force max component initial, final = 0.0667817 7.73456e-08 Final line search alpha, max atom move = 0.5 3.86728e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56291 | 0.56291 | 0.56291 | 0.0 | 82.28 Neigh | 0.0099092 | 0.0099092 | 0.0099092 | 0.0 | 1.45 Comm | 0.046028 | 0.046028 | 0.046028 | 0.0 | 6.73 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.06 Other | | 0.06484 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62898 ave 62898 max 62898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62898 Ave neighs/atom = 542.224 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176300 -16.627747 -16.627747 -45.850098 11.750266 -3.6795779 -145.62098 -16.627747 0 1176400 -16.628067 -16.628067 1.3366705 1.615379 -0.44751135 2.8421439 -16.628067 0 1176500 -16.628068 -16.628068 -0.90613635 -2.1506753 -0.50328686 -0.064446893 -16.628068 0 1176600 -16.628068 -16.628068 0.74017267 0.71039556 0.67724201 0.83288044 -16.628068 0 1176700 -16.628068 -16.628068 -0.0025855637 -0.001460359 -0.0040100643 -0.0022862679 -16.628068 0 1176800 -16.628068 -16.628068 -1.7212855e-05 0.00026278018 0.00014455982 -0.00045897857 -16.628068 0 1176900 -16.628068 -16.628068 4.4315277e-07 -8.2107753e-07 1.4155011e-06 7.3503476e-07 -16.628068 0 1177000 -16.628068 -16.628068 -1.4309971e-09 -4.1882011e-10 -6.9468317e-10 -3.1794881e-09 -16.628068 0 1177009 -16.628068 -16.628068 -1.4998708e-09 -8.0983583e-10 -1.1799953e-09 -2.5097811e-09 -16.628068 0 Loop time of 1.2937 on 1 procs for 709 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 = -16.6277472651 -16.6280683299 -16.6280683299 Force two-norm initial, final = 0.090968 1.72408e-12 Force max component initial, final = 0.0860553 1.48316e-12 Final line search alpha, max atom move = 1 1.48316e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0608 | 1.0608 | 1.0608 | 0.0 | 82.00 Neigh | 0.02049 | 0.02049 | 0.02049 | 0.0 | 1.58 Comm | 0.045322 | 0.045322 | 0.045322 | 0.0 | 3.50 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.06 Other | | 0.1661 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62851 ave 62851 max 62851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62851 Ave neighs/atom = 541.819 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177009 -16.634178 -16.634178 -56.726871 12.589426 -5.0653779 -177.70466 -16.634178 0 1177100 -16.634661 -16.634661 4.5605974 6.2539175 6.3894433 1.0384313 -16.634661 0 1177200 -16.634665 -16.634665 -1.0430427 -1.5344393 -0.81952779 -0.77516117 -16.634665 0 1177300 -16.634665 -16.634665 0.18163829 0.055870828 0.11768878 0.37135526 -16.634665 0 1177400 -16.634666 -16.634666 0.028157067 0.017283907 0.032482091 0.034705203 -16.634666 0 1177500 -16.634666 -16.634666 1.0372056e-05 -2.2615363e-05 -5.3632297e-06 5.9094759e-05 -16.634666 0 1177511 -16.634666 -16.634666 -5.1756537e-06 5.3298529e-05 -9.7260643e-05 2.8435153e-05 -16.634666 0 Loop time of 1.40016 on 1 procs for 502 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 = -16.6341775595 -16.6346655005 -16.6346655005 Force two-norm initial, final = 0.110979 7.01176e-08 Force max component initial, final = 0.104984 5.74404e-08 Final line search alpha, max atom move = 1 5.74404e-08 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1909 | 1.1909 | 1.1909 | 0.0 | 85.06 Neigh | 0.021414 | 0.021414 | 0.021414 | 0.0 | 1.53 Comm | 0.059844 | 0.059844 | 0.059844 | 0.0 | 4.27 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.04 Other | | 0.1273 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62835 ave 62835 max 62835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62835 Ave neighs/atom = 541.681 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 : 1177511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177511 -16.641954 -16.641954 -66.017526 13.547623 -4.9102242 -206.68998 -16.641954 0 1177600 -16.642627 -16.642627 6.8911431 9.6631277 8.1001033 2.9101984 -16.642627 0 1177700 -16.642634 -16.642634 -0.75841099 -0.76907727 -0.088345223 -1.4178105 -16.642634 0 1177800 -16.642634 -16.642634 0.18916112 1.0377197 0.22475976 -0.69499612 -16.642634 0 1177900 -16.642634 -16.642634 -0.03062633 -0.037584307 -0.029804285 -0.024490397 -16.642634 0 1178000 -16.642634 -16.642634 -0.00071367407 -0.00073585222 -0.00026329068 -0.0011418793 -16.642634 0 1178100 -16.642634 -16.642634 -5.1706412e-05 5.3369044e-05 -0.00022444418 1.5955899e-05 -16.642634 0 1178200 -16.642634 -16.642634 -5.4109031e-08 -1.0959147e-06 1.5234126e-07 7.8124634e-07 -16.642634 0 1178300 -16.642634 -16.642634 -7.3706225e-09 -2.4585535e-08 8.3869703e-09 -5.9133025e-09 -16.642634 0 1178364 -16.642634 -16.642634 -1.8477202e-09 -4.7282319e-09 8.4675953e-10 -1.6616881e-09 -16.642634 0 Loop time of 2.60762 on 1 procs for 853 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 = -16.6419540276 -16.6426344303 -16.6426344303 Force two-norm initial, final = 0.129169 3.8522e-12 Force max component initial, final = 0.122062 2.79095e-12 Final line search alpha, max atom move = 1 2.79095e-12 Iterations, force evaluations = 853 1705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1206 | 2.1206 | 2.1206 | 0.0 | 81.32 Neigh | 0.10546 | 0.10546 | 0.10546 | 0.0 | 4.04 Comm | 0.12896 | 0.12896 | 0.12896 | 0.0 | 4.95 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.016617 | 0.016617 | 0.016617 | 0.0 | 0.64 Other | | 0.2358 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62883 ave 62883 max 62883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62883 Ave neighs/atom = 542.095 Neighbor list builds = 29 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 : 1178364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178364 -16.651072 -16.651072 -76.546556 11.106364 -5.3284103 -235.41762 -16.651072 0 1178400 -16.651927 -16.651927 6.3113484 4.1278486 11.430084 3.376113 -16.651927 0 1178500 -16.65197 -16.65197 -0.28423769 0.61757813 -0.34778157 -1.1225096 -16.65197 0 1178600 -16.651971 -16.651971 -0.013270045 -0.54171002 -0.046463746 0.54836363 -16.651971 0 1178700 -16.651971 -16.651971 -0.089654717 -0.11661027 -0.028705388 -0.12364849 -16.651971 0 1178800 -16.651971 -16.651971 0.0074717352 -0.027400214 -0.0071202021 0.056935621 -16.651971 0 1178900 -16.651971 -16.651971 -0.0010687453 -0.0012271582 0.0040730366 -0.0060521143 -16.651971 0 1179000 -16.651971 -16.651971 -0.0006423919 -0.0004381963 -0.0037196824 0.002230703 -16.651971 0 1179070 -16.651971 -16.651971 3.9332247e-06 -0.00015328833 0.00017390171 -8.8137052e-06 -16.651971 0 Loop time of 1.42803 on 1 procs for 706 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6510723721 -16.651971243 -16.651971243 Force two-norm initial, final = 0.147005 3.55268e-07 Force max component initial, final = 0.138968 1.0261e-07 Final line search alpha, max atom move = 0.5 5.13052e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1929 | 1.1929 | 1.1929 | 0.0 | 83.54 Neigh | 0.022204 | 0.022204 | 0.022204 | 0.0 | 1.55 Comm | 0.061341 | 0.061341 | 0.061341 | 0.0 | 4.30 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.02 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.05 Other | | 0.1506 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62963 ave 62963 max 62963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62963 Ave neighs/atom = 542.784 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 : 1179070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179070 -16.661465 -16.661465 -84.763513 8.7543874 -3.9266522 -259.11827 -16.661465 0 1179100 -16.662485 -16.662485 4.8360217 6.5003854 10.779684 -2.772004 -16.662485 0 1179200 -16.662574 -16.662574 0.97733082 2.3404212 -0.84619722 1.4377684 -16.662574 0 1179300 -16.662575 -16.662575 0.70790422 1.0784873 1.4799344 -0.43470905 -16.662575 0 1179400 -16.662575 -16.662575 0.14983633 -0.39101088 0.53736265 0.30315723 -16.662575 0 1179500 -16.662575 -16.662575 0.00093124402 0.001477022 -0.00060891939 0.0019256295 -16.662575 0 1179600 -16.662575 -16.662575 0.00026167102 0.00049904141 -0.00094328453 0.0012292562 -16.662575 0 1179700 -16.662575 -16.662575 0.00041303354 -0.00016545729 0.00038713268 0.0010174252 -16.662575 0 1179776 -16.662575 -16.662575 -5.2881626e-07 -1.0270157e-05 -2.2466637e-05 3.1150345e-05 -16.662575 0 Loop time of 1.29266 on 1 procs for 706 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6614652476 -16.6625750127 -16.6625750127 Force two-norm initial, final = 0.161777 1.87048e-07 Force max component initial, final = 0.152884 4.21843e-08 Final line search alpha, max atom move = 0.5 2.10921e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0644 | 1.0644 | 1.0644 | 0.0 | 82.35 Neigh | 0.031798 | 0.031798 | 0.031798 | 0.0 | 2.46 Comm | 0.071341 | 0.071341 | 0.071341 | 0.0 | 5.52 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.02 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.06 Other | | 0.1241 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 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 : 1179776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179776 -16.672873 -16.672873 -90.085292 4.5871338 -2.6179362 -272.22507 -16.672873 0 1179800 -16.674017 -16.674017 -42.035096 -46.177884 -36.303225 -43.624179 -16.674017 0 1179900 -16.67413 -16.67413 -0.77731937 3.0283911 -6.5161576 1.1558083 -16.67413 0 1180000 -16.674131 -16.674131 -0.3189695 0.38280216 0.062039111 -1.4017498 -16.674131 0 1180100 -16.674131 -16.674131 -0.028865473 -0.077909091 0.054347272 -0.063034601 -16.674131 0 1180200 -16.674131 -16.674131 0.00050673299 0.0006581372 0.0012784269 -0.00041636518 -16.674131 0 1180300 -16.674131 -16.674131 2.2037467e-05 2.8736688e-05 2.445958e-05 1.2916132e-05 -16.674131 0 1180400 -16.674131 -16.674131 6.4481276e-07 6.23427e-07 9.5990687e-07 3.511044e-07 -16.674131 0 1180500 -16.674131 -16.674131 2.7133074e-08 1.4786447e-08 3.070751e-08 3.5905266e-08 -16.674131 0 1180585 -16.674131 -16.674131 3.1099939e-10 8.6618062e-10 4.3787947e-10 -3.7106191e-10 -16.674131 0 Loop time of 1.3863 on 1 procs for 809 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6728734384 -16.6741312159 -16.6741312159 Force two-norm initial, final = 0.170149 7.97053e-13 Force max component initial, final = 0.160531 5.10448e-13 Final line search alpha, max atom move = 1 5.10448e-13 Iterations, force evaluations = 809 1617 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1394 | 1.1394 | 1.1394 | 0.0 | 82.19 Neigh | 0.02587 | 0.02587 | 0.02587 | 0.0 | 1.87 Comm | 0.060492 | 0.060492 | 0.060492 | 0.0 | 4.36 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.06 Other | | 0.1596 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180585 -16.684747 -16.684747 -91.718012 -2.8772833 0.55193017 -272.82868 -16.684747 0 1180600 -16.685836 -16.685836 -10.293883 -4.6772677 3.2425049 -29.446886 -16.685836 0 1180700 -16.68603 -16.68603 4.8543286 3.6760877 10.817086 0.069811772 -16.68603 0 1180800 -16.686032 -16.686032 -1.9870886 -1.4075688 -1.2393797 -3.3143173 -16.686032 0 1180900 -16.686032 -16.686032 0.14860549 0.1325922 0.19736356 0.11586071 -16.686032 0 1181000 -16.686032 -16.686032 0.0014528175 -0.0054516443 0.0035443827 0.0062657142 -16.686032 0 1181100 -16.686032 -16.686032 0.0071928744 0.0080263505 0.0052378674 0.0083144052 -16.686032 0 1181200 -16.686032 -16.686032 0.00070481039 0.0021784753 8.3396615e-05 -0.00014744076 -16.686032 0 1181240 -16.686032 -16.686032 0.0040016725 0.0044596649 0.0052656243 0.0022797284 -16.686032 0 Loop time of 1.13751 on 1 procs for 655 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6847472558 -16.6860321284 -16.6860321284 Force two-norm initial, final = 0.170702 4.33258e-06 Force max component initial, final = 0.160799 3.10191e-06 Final line search alpha, max atom move = 1 3.10191e-06 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91509 | 0.91509 | 0.91509 | 0.0 | 80.45 Neigh | 0.06471 | 0.06471 | 0.06471 | 0.0 | 5.69 Comm | 0.049443 | 0.049443 | 0.049443 | 0.0 | 4.35 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.06 Other | | 0.1074 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 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 : 1181240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181240 -16.696136 -16.696136 -86.745556 -13.364666 6.0449572 -252.91696 -16.696136 0 1181300 -16.697217 -16.697217 -4.1548608 3.369966 -13.303334 -2.5312139 -16.697217 0 1181400 -16.69725 -16.69725 -0.59959713 0.14259394 -0.74157048 -1.1998149 -16.69725 0 1181500 -16.69725 -16.69725 0.39077313 -0.26921529 0.45804737 0.98348731 -16.69725 0 1181600 -16.69725 -16.69725 -0.0010647741 -0.0051604704 -0.0053596136 0.0073257616 -16.69725 0 1181636 -16.69725 -16.69725 0.0025583062 0.018149929 -0.016516909 0.006041899 -16.69725 0 Loop time of 0.838792 on 1 procs for 396 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 = -16.6961360882 -16.6972504882 -16.6972504882 Force two-norm initial, final = 0.15863 1.4954e-05 Force max component initial, final = 0.148983 1.0685e-05 Final line search alpha, max atom move = 1 1.0685e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6905 | 0.6905 | 0.6905 | 0.0 | 82.32 Neigh | 0.021705 | 0.021705 | 0.021705 | 0.0 | 2.59 Comm | 0.031266 | 0.031266 | 0.031266 | 0.0 | 3.73 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.05 Other | | 0.0948 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181636 -16.705628 -16.705628 -72.02222 -25.822868 13.811314 -204.05511 -16.705628 0 1181700 -16.706337 -16.706337 -1.2088673 -0.49906873 -2.700377 -0.42715623 -16.706337 0 1181800 -16.706349 -16.706349 -0.12747753 0.0015553808 0.048057044 -0.43204501 -16.706349 0 1181900 -16.706349 -16.706349 0.23659524 0.3723856 0.051540207 0.2858599 -16.706349 0 1182000 -16.706349 -16.706349 -0.22895293 -0.07225471 -0.38858165 -0.22602243 -16.706349 0 1182100 -16.706349 -16.706349 -0.00012915268 -0.0017321909 -0.00030886629 0.0016535991 -16.706349 0 1182200 -16.706349 -16.706349 -5.7109902e-06 -2.4168169e-05 7.3202937e-06 -2.8509557e-07 -16.706349 0 1182220 -16.706349 -16.706349 2.8778198e-07 -2.3916385e-06 -3.0957767e-07 3.5645621e-06 -16.706349 0 Loop time of 1.17257 on 1 procs for 584 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7056276403 -16.7063489237 -16.7063489237 Force two-norm initial, final = 0.12911 3.67584e-09 Force max component initial, final = 0.120142 2.09889e-09 Final line search alpha, max atom move = 0.5 1.04944e-09 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93976 | 0.93976 | 0.93976 | 0.0 | 80.15 Neigh | 0.053323 | 0.053323 | 0.053323 | 0.0 | 4.55 Comm | 0.038866 | 0.038866 | 0.038866 | 0.0 | 3.31 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.05 Other | | 0.1398 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63202 ave 63202 max 63202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63202 Ave neighs/atom = 544.845 Neighbor list builds = 17 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 : 1182220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182220 -16.711576 -16.711576 -43.858058 -35.196878 26.921989 -123.29929 -16.711576 0 1182300 -16.711835 -16.711835 0.28678602 0.00021492996 0.39876132 0.4613818 -16.711835 0 1182400 -16.711837 -16.711837 -0.027182999 -0.023121287 -0.020489948 -0.037937761 -16.711837 0 1182500 -16.711837 -16.711837 0.00071533089 0.00082084149 0.00064913762 0.00067601354 -16.711837 0 1182600 -16.711837 -16.711837 -1.6484104e-05 -4.7063331e-05 1.6441769e-05 -1.8830749e-05 -16.711837 0 1182700 -16.711837 -16.711837 -3.9160227e-07 7.7032856e-07 -5.2788229e-07 -1.4172531e-06 -16.711837 0 1182800 -16.711837 -16.711837 -3.2844407e-08 -3.4535052e-08 -1.3980818e-08 -5.0017349e-08 -16.711837 0 1182823 -16.711837 -16.711837 1.2258789e-10 7.7537256e-10 7.5967878e-10 -1.1672877e-09 -16.711837 0 Loop time of 1.22071 on 1 procs for 603 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 = -16.7115763423 -16.7118370958 -16.7118370958 Force two-norm initial, final = 0.0817242 1.11951e-12 Force max component initial, final = 0.0725678 6.87045e-13 Final line search alpha, max atom move = 1 6.87045e-13 Iterations, force evaluations = 603 1205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0109 | 1.0109 | 1.0109 | 0.0 | 82.81 Neigh | 0.015889 | 0.015889 | 0.015889 | 0.0 | 1.30 Comm | 0.038347 | 0.038347 | 0.038347 | 0.0 | 3.14 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.05 Other | | 0.1548 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182823 -16.712915 -16.712915 -10.274248 -45.728706 38.862812 -23.95685 -16.712915 0 1182900 -16.712927 -16.712927 -0.014326413 -0.033501294 -0.0041928058 -0.0052851384 -16.712927 0 1183000 -16.712927 -16.712927 -0.0016094792 -0.0052137599 -0.0028300097 0.003215332 -16.712927 0 1183100 -16.712927 -16.712927 -1.3959059e-05 2.103223e-06 0.00010622044 -0.00015020084 -16.712927 0 1183200 -16.712927 -16.712927 1.3509991e-08 2.2426281e-08 1.7579838e-08 5.2385451e-10 -16.712927 0 1183265 -16.712927 -16.712927 1.4561897e-10 -6.0947653e-09 3.8039251e-09 2.7276971e-09 -16.712927 0 Loop time of 0.8967 on 1 procs for 442 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 = -16.7129148278 -16.7129274418 -16.7129274418 Force two-norm initial, final = 0.0383823 4.62921e-12 Force max component initial, final = 0.0269078 3.58661e-12 Final line search alpha, max atom move = 1 3.58661e-12 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75464 | 0.75464 | 0.75464 | 0.0 | 84.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02745 | 0.02745 | 0.02745 | 0.0 | 3.06 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.06 Other | | 0.114 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63210 ave 63210 max 63210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63210 Ave neighs/atom = 544.914 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 : 1183265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183265 -16.709883 -16.709883 23.423082 -50.003205 47.674235 72.598215 -16.709883 0 1183300 -16.709968 -16.709968 -0.68870703 -0.35081513 -0.98735751 -0.72794844 -16.709968 0 1183400 -16.709972 -16.709972 0.027986259 0.44212829 -0.12857504 -0.22959447 -16.709972 0 1183500 -16.709972 -16.709972 0.00011379698 -0.0001779567 0.000319026 0.00020032165 -16.709972 0 1183600 -16.709972 -16.709972 4.4709421e-06 8.5903697e-05 -6.8878657e-05 -3.6122138e-06 -16.709972 0 1183632 -16.709972 -16.709972 1.0958604e-07 -2.4294059e-07 4.7641787e-07 9.5280837e-08 -16.709972 0 Loop time of 0.864491 on 1 procs for 367 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7098829998 -16.7099717179 -16.7099717179 Force two-norm initial, final = 0.0611484 2.33844e-09 Force max component initial, final = 0.0427163 5.16542e-10 Final line search alpha, max atom move = 0.5 2.58271e-10 Iterations, force evaluations = 367 733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70095 | 0.70095 | 0.70095 | 0.0 | 81.08 Neigh | 0.006711 | 0.006711 | 0.006711 | 0.0 | 0.78 Comm | 0.041581 | 0.041581 | 0.041581 | 0.0 | 4.81 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.04 Other | | 0.1148 | | | 13.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63210 ave 63210 max 63210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63210 Ave neighs/atom = 544.914 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 : 1183632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183632 -16.703902 -16.703902 50.36329 -47.11766 52.285726 145.9218 -16.703902 0 1183700 -16.704219 -16.704219 1.4765044 1.3877066 2.0580172 0.98378953 -16.704219 0 1183800 -16.704224 -16.704224 0.10399241 -0.10995934 -0.32105001 0.74298658 -16.704224 0 1183900 -16.704224 -16.704224 0.046251484 -0.018271877 -0.050141281 0.20716761 -16.704224 0 1183987 -16.704224 -16.704224 -8.3964184e-07 3.4339993e-05 -1.8446007e-05 -1.8412912e-05 -16.704224 0 Loop time of 0.691051 on 1 procs for 355 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7039021823 -16.7042236574 -16.7042236574 Force two-norm initial, final = 0.100555 3.63932e-07 Force max component initial, final = 0.0858687 7.29186e-08 Final line search alpha, max atom move = 0.5 3.64593e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57388 | 0.57388 | 0.57388 | 0.0 | 83.04 Neigh | 0.0097501 | 0.0097501 | 0.0097501 | 0.0 | 1.41 Comm | 0.022784 | 0.022784 | 0.022784 | 0.0 | 3.30 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.06 Other | | 0.08416 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 1183987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183987 -16.710124 -16.710124 -50.258649 -9.519843 -0.35484571 -140.90126 -16.710124 0 1184000 -16.710398 -16.710398 -9.1423532 -9.8470854 -3.0754937 -14.50448 -16.710398 0 1184100 -16.710462 -16.710462 -0.35323036 -0.061484669 -0.34983063 -0.64837577 -16.710462 0 1184200 -16.710462 -16.710462 -0.42010067 -0.16634999 -0.65310318 -0.44084884 -16.710462 0 1184300 -16.710463 -16.710463 -0.14526404 -0.056179789 -0.23791097 -0.14170135 -16.710463 0 1184388 -16.710463 -16.710463 0.00094474135 0.0019197567 0.0020558889 -0.0011414216 -16.710463 0 Loop time of 0.699966 on 1 procs for 401 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7101242677 -16.7104625297 -16.7104625297 Force two-norm initial, final = 0.0886096 3.4527e-06 Force max component initial, final = 0.0829334 1.20971e-06 Final line search alpha, max atom move = 1 1.20971e-06 Iterations, force evaluations = 401 801 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57764 | 0.57764 | 0.57764 | 0.0 | 82.52 Neigh | 0.01615 | 0.01615 | 0.01615 | 0.0 | 2.31 Comm | 0.026338 | 0.026338 | 0.026338 | 0.0 | 3.76 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.06 Other | | 0.07929 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 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 : 1184388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184388 -16.7036 -16.7036 58.599454 -48.775977 57.821706 166.75263 -16.7036 0 1184400 -16.703925 -16.703925 4.3277886 9.4964407 -9.7485826 13.235508 -16.703925 0 1184500 -16.704003 -16.704003 -3.8094539 -6.0793244 -2.5995401 -2.7494973 -16.704003 0 1184600 -16.704004 -16.704004 0.024762384 -0.025697892 0.11637964 -0.016394597 -16.704004 0 1184700 -16.704004 -16.704004 0.033867103 0.0016196854 0.075417223 0.0245644 -16.704004 0 1184800 -16.704004 -16.704004 0.00017706565 0.00048450992 0.00036587886 -0.00031919184 -16.704004 0 1184831 -16.704004 -16.704004 8.870624e-07 9.4830848e-07 -2.3685297e-07 1.9497317e-06 -16.704004 0 Loop time of 1.01995 on 1 procs for 443 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7036001733 -16.7040036826 -16.7040036826 Force two-norm initial, final = 0.113584 1.35858e-08 Force max component initial, final = 0.0981241 2.68517e-09 Final line search alpha, max atom move = 0.5 1.34259e-09 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87323 | 0.87323 | 0.87323 | 0.0 | 85.62 Neigh | 0.019116 | 0.019116 | 0.019116 | 0.0 | 1.87 Comm | 0.02807 | 0.02807 | 0.02807 | 0.0 | 2.75 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.05 Other | | 0.09888 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 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 : 1184831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184831 -16.69658 -16.69658 62.655138 -43.015795 52.224953 178.75626 -16.69658 0 1184900 -16.697037 -16.697037 0.24004059 -0.37771948 1.0822724 0.015568862 -16.697037 0 1185000 -16.697044 -16.697044 0.054838578 0.043725787 0.042289093 0.078500855 -16.697044 0 1185100 -16.697045 -16.697045 -0.057159819 -0.066522803 -0.027062356 -0.077894297 -16.697045 0 1185200 -16.697045 -16.697045 -0.0055119199 -0.0041012128 -0.0056100857 -0.0068244612 -16.697045 0 1185300 -16.697045 -16.697045 0.001330107 0.0004781348 -0.00044165752 0.0039538437 -16.697045 0 1185400 -16.697045 -16.697045 -4.2832111e-05 0.00011096137 3.8565478e-05 -0.00027802318 -16.697045 0 1185500 -16.697045 -16.697045 -2.3785218e-06 -1.636306e-05 -1.7579279e-05 2.6806774e-05 -16.697045 0 1185537 -16.697045 -16.697045 3.8994837e-09 -2.6398086e-07 2.3446695e-07 4.1212362e-08 -16.697045 0 Loop time of 1.20936 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6965802471 -16.6970445163 -16.6970445163 Force two-norm initial, final = 0.119041 5.48358e-09 Force max component initial, final = 0.105215 1.02984e-09 Final line search alpha, max atom move = 0.5 5.14922e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0018 | 1.0018 | 1.0018 | 0.0 | 82.84 Neigh | 0.02514 | 0.02514 | 0.02514 | 0.0 | 2.08 Comm | 0.045746 | 0.045746 | 0.045746 | 0.0 | 3.78 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.06 Other | | 0.1357 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 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 : 1185537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185537 -16.690054 -16.690054 60.846839 -35.579229 45.360059 172.75969 -16.690054 0 1185600 -16.690466 -16.690466 -0.23596416 4.3533658 -8.5243186 3.4630603 -16.690466 0 1185700 -16.690474 -16.690474 -0.15412604 -0.30355806 -0.19185211 0.033032052 -16.690474 0 1185800 -16.690474 -16.690474 0.020046317 -0.0028922556 -0.02415766 0.087188867 -16.690474 0 1185900 -16.690474 -16.690474 -4.8757422e-05 0.0019869691 -0.0021299326 -3.308753e-06 -16.690474 0 1185905 -16.690474 -16.690474 -1.132021e-06 -1.8217979e-05 -1.1449542e-05 2.6271458e-05 -16.690474 0 Loop time of 1.13838 on 1 procs for 368 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 = -16.6900536198 -16.6904739807 -16.6904739807 Force two-norm initial, final = 0.113385 2.85183e-07 Force max component initial, final = 0.101715 5.72165e-08 Final line search alpha, max atom move = 0.5 2.86082e-08 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93525 | 0.93525 | 0.93525 | 0.0 | 82.16 Neigh | 0.027953 | 0.027953 | 0.027953 | 0.0 | 2.46 Comm | 0.054312 | 0.054312 | 0.054312 | 0.0 | 4.77 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.01 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.03 Other | | 0.1204 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185905 -16.684498 -16.684498 51.550378 -29.25115 36.409649 147.49264 -16.684498 0 1186000 -16.684807 -16.684807 1.3094655 0.55656044 1.679245 1.6925912 -16.684807 0 1186100 -16.684809 -16.684809 -0.12855929 -0.1956779 -0.053373587 -0.13662639 -16.684809 0 1186200 -16.684809 -16.684809 -0.0090887336 -0.035638967 -0.013799521 0.022172286 -16.684809 0 1186260 -16.684809 -16.684809 2.323556e-07 2.2538189e-05 -3.9226086e-05 1.7384964e-05 -16.684809 0 Loop time of 0.994844 on 1 procs for 355 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6844978689 -16.6848093917 -16.6848093917 Force two-norm initial, final = 0.0964372 5.33089e-07 Force max component initial, final = 0.0868639 1.0932e-07 Final line search alpha, max atom move = 0.5 5.46602e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79552 | 0.79552 | 0.79552 | 0.0 | 79.96 Neigh | 0.010552 | 0.010552 | 0.010552 | 0.0 | 1.06 Comm | 0.040232 | 0.040232 | 0.040232 | 0.0 | 4.04 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.04 Other | | 0.148 | | | 14.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 1186260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186260 -16.680149 -16.680149 41.725237 -20.431626 28.018745 117.58859 -16.680149 0 1186300 -16.680336 -16.680336 0.53328196 1.5017965 -0.36978183 0.46783124 -16.680336 0 1186400 -16.680346 -16.680346 0.15013208 0.0030821661 0.24053505 0.20677901 -16.680346 0 1186500 -16.680346 -16.680346 0.014305962 0.018343449 0.011216394 0.013358042 -16.680346 0 1186600 -16.680346 -16.680346 8.2454201e-05 0.00010687946 5.4081544e-05 8.6401597e-05 -16.680346 0 1186622 -16.680346 -16.680346 -6.4232136e-06 -8.7805642e-06 -8.5873363e-06 -1.9017403e-06 -16.680346 0 Loop time of 0.71882 on 1 procs for 362 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6801492274 -16.6803455239 -16.6803455239 Force two-norm initial, final = 0.0763567 1.42254e-08 Force max component initial, final = 0.0692696 5.1738e-09 Final line search alpha, max atom move = 0.5 2.5869e-09 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6075 | 0.6075 | 0.6075 | 0.0 | 84.51 Neigh | 0.033537 | 0.033537 | 0.033537 | 0.0 | 4.67 Comm | 0.020092 | 0.020092 | 0.020092 | 0.0 | 2.80 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.05 Other | | 0.05725 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63098 ave 63098 max 63098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63098 Ave neighs/atom = 543.948 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 : 1186622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186622 -16.677132 -16.677132 28.456435 -14.958459 19.005384 81.322379 -16.677132 0 1186700 -16.677227 -16.677227 0.42308297 1.8552004 -0.91270134 0.32674983 -16.677227 0 1186800 -16.677228 -16.677228 0.050493477 0.06649927 0.077158678 0.0078224813 -16.677228 0 1186831 -16.677228 -16.677228 -0.00149237 -0.0030433343 0.0056772211 -0.0071109967 -16.677228 0 Loop time of 0.320038 on 1 procs for 209 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6771318091 -16.6772275629 -16.6772275629 Force two-norm initial, final = 0.0528582 5.82962e-06 Force max component initial, final = 0.0479157 4.1898e-06 Final line search alpha, max atom move = 1 4.1898e-06 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26793 | 0.26793 | 0.26793 | 0.0 | 83.72 Neigh | 0.0057118 | 0.0057118 | 0.0057118 | 0.0 | 1.78 Comm | 0.011916 | 0.011916 | 0.011916 | 0.0 | 3.72 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.02 Modify | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.06 Other | | 0.03422 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 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 : 1186831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186831 -16.675494 -16.675494 15.146317 -8.4966996 9.7393603 44.196289 -16.675494 0 1186900 -16.675523 -16.675523 1.2179024 1.4727873 0.24511442 1.9358056 -16.675523 0 1187000 -16.675523 -16.675523 -0.0014615411 -0.13449153 0.027657917 0.10244899 -16.675523 0 1187100 -16.675523 -16.675523 -0.0037020431 -0.011324026 0.0049463319 -0.0047284357 -16.675523 0 1187200 -16.675523 -16.675523 -0.00016151304 -0.00055585628 -0.00049803794 0.00056935511 -16.675523 0 1187243 -16.675523 -16.675523 0.00063303091 0.00083606641 0.00080679029 0.00025623603 -16.675523 0 Loop time of 0.724434 on 1 procs for 412 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 = -16.6754944297 -16.675523233 -16.675523233 Force two-norm initial, final = 0.0286979 7.13896e-07 Force max component initial, final = 0.0260445 4.92734e-07 Final line search alpha, max atom move = 1 4.92734e-07 Iterations, force evaluations = 412 823 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60951 | 0.60951 | 0.60951 | 0.0 | 84.14 Neigh | 0.0038838 | 0.0038838 | 0.0038838 | 0.0 | 0.54 Comm | 0.022129 | 0.022129 | 0.022129 | 0.0 | 3.05 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.01 Modify | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.06 Other | | 0.0884 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187243 -16.675249 -16.675249 2.5359828 -1.3161479 1.6408558 7.2832406 -16.675249 0 1187300 -16.67525 -16.67525 -0.057850775 0.020518582 -0.07349682 -0.12057409 -16.67525 0 1187400 -16.67525 -16.67525 -0.00035422278 -0.00034536789 -0.0004921125 -0.00022518796 -16.67525 0 1187450 -16.67525 -16.67525 -5.7405982e-06 -1.0769413e-05 6.7663052e-06 -1.3218687e-05 -16.67525 0 Loop time of 0.406187 on 1 procs for 207 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6752487352 -16.6752495458 -16.6752495458 Force two-norm initial, final = 0.00473255 1.60586e-08 Force max component initial, final = 0.0042923 7.79028e-09 Final line search alpha, max atom move = 1 7.79028e-09 Iterations, force evaluations = 207 414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34515 | 0.34515 | 0.34515 | 0.0 | 84.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011638 | 0.011638 | 0.011638 | 0.0 | 2.87 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.05 Other | | 0.04914 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187450 -16.676397 -16.676397 -10.496551 4.9974822 -6.6148875 -29.872247 -16.676397 0 1187500 -16.676409 -16.676409 -1.6405389 -0.18230352 -2.9256473 -1.8136657 -16.676409 0 1187600 -16.67641 -16.67641 0.056317679 -0.29499877 -0.063767283 0.52771909 -16.67641 0 1187700 -16.67641 -16.67641 0.00077228709 0.14099601 0.11637016 -0.25504931 -16.67641 0 1187800 -16.67641 -16.67641 -0.05288145 -0.14034339 -0.070137525 0.051836567 -16.67641 0 1187900 -16.67641 -16.67641 0.008523761 0.0085701658 0.0085036157 0.0084975016 -16.67641 0 1188000 -16.67641 -16.67641 5.4686139e-05 -0.00094153782 -3.595947e-05 0.0011415557 -16.67641 0 1188100 -16.67641 -16.67641 -0.00027248838 -0.00033787111 -0.00021568753 -0.00026390649 -16.67641 0 1188156 -16.67641 -16.67641 -3.5459912e-09 -5.2482528e-07 3.2687268e-07 1.8731463e-07 -16.67641 0 Loop time of 1.42201 on 1 procs for 706 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6763968253 -16.6764096983 -16.6764096983 Force two-norm initial, final = 0.0192502 1.6343e-08 Force max component initial, final = 0.0176051 4.16335e-09 Final line search alpha, max atom move = 0.5 2.08168e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1882 | 1.1882 | 1.1882 | 0.0 | 83.56 Neigh | 0.0019429 | 0.0019429 | 0.0019429 | 0.0 | 0.14 Comm | 0.048493 | 0.048493 | 0.048493 | 0.0 | 3.41 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.05 Other | | 0.1825 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188156 -16.678937 -16.678937 -20.767697 12.818546 -12.739374 -62.382264 -16.678937 0 1188200 -16.678997 -16.678997 -0.86143386 -0.81976039 -0.7080967 -1.0564445 -16.678997 0 1188300 -16.678999 -16.678999 -0.13560047 -0.075711054 -0.15674637 -0.17434399 -16.678999 0 1188400 -16.678999 -16.678999 0.0019840565 0.0019165629 -0.000406445 0.0044420515 -16.678999 0 1188500 -16.678999 -16.678999 -1.4026817e-05 0.00019006584 0.00042553078 -0.00065767707 -16.678999 0 1188511 -16.678999 -16.678999 -5.0496102e-08 -3.4131142e-07 9.1526059e-06 -8.9627828e-06 -16.678999 0 Loop time of 0.594847 on 1 procs for 355 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6789373422 -16.6789987048 -16.6789987048 Force two-norm initial, final = 0.0405233 2.65124e-08 Force max component initial, final = 0.0367627 5.3932e-09 Final line search alpha, max atom move = 0.5 2.6966e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49693 | 0.49693 | 0.49693 | 0.0 | 83.54 Neigh | 0.0041788 | 0.0041788 | 0.0041788 | 0.0 | 0.70 Comm | 0.019885 | 0.019885 | 0.019885 | 0.0 | 3.34 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.06 Other | | 0.07339 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 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 : 1188511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188511 -16.682828 -16.682828 -33.666067 17.571575 -22.291902 -96.277875 -16.682828 0 1188600 -16.682973 -16.682973 1.0711329 -0.1433677 0.63366137 2.723105 -16.682973 0 1188700 -16.682973 -16.682973 0.11755934 0.047826481 0.37974191 -0.074890364 -16.682973 0 1188800 -16.682973 -16.682973 0.050878585 -0.035146315 0.20338991 -0.015607845 -16.682973 0 1188900 -16.682973 -16.682973 0.0035454243 0.0057002143 0.0018984097 0.0030376491 -16.682973 0 1189000 -16.682973 -16.682973 -0.0015638971 9.1758185e-05 -0.0046737879 -0.00010966152 -16.682973 0 1189100 -16.682973 -16.682973 6.5323514e-06 0.0002102227 -7.1603137e-05 -0.00011902251 -16.682973 0 1189200 -16.682973 -16.682973 7.4848412e-06 5.9978114e-06 -3.4347135e-05 5.0803847e-05 -16.682973 0 1189300 -16.682973 -16.682973 1.1838439e-07 2.0951719e-07 1.3276082e-07 1.2875153e-08 -16.682973 0 1189324 -16.682973 -16.682973 -8.9407066e-10 -1.3632893e-08 8.8285967e-09 2.1220842e-09 -16.682973 0 Loop time of 1.49182 on 1 procs for 813 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6828283485 -16.6829732891 -16.6829732891 Force two-norm initial, final = 0.0625029 2.37574e-11 Force max component initial, final = 0.0567314 8.03135e-12 Final line search alpha, max atom move = 1 8.03135e-12 Iterations, force evaluations = 813 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2578 | 1.2578 | 1.2578 | 0.0 | 84.32 Neigh | 0.0091836 | 0.0091836 | 0.0091836 | 0.0 | 0.62 Comm | 0.04876 | 0.04876 | 0.04876 | 0.0 | 3.27 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.01 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.06 Other | | 0.175 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189324 -16.687963 -16.687963 -43.378053 23.735722 -29.551057 -124.31883 -16.687963 0 1189400 -16.68821 -16.68821 0.045690001 0.15321627 -0.26347623 0.24732997 -16.68821 0 1189500 -16.688211 -16.688211 0.1476686 0.11680759 0.11246244 0.21373579 -16.688211 0 1189600 -16.688211 -16.688211 0.056155063 0.11829605 0.016685697 0.033483445 -16.688211 0 1189700 -16.688211 -16.688211 0.0018441395 0.025555991 -0.0045492966 -0.015474276 -16.688211 0 1189800 -16.688211 -16.688211 2.651416e-05 -1.7227068e-05 1.2369448e-05 8.4400101e-05 -16.688211 0 1189844 -16.688211 -16.688211 -2.9880966e-06 -1.6707008e-06 -3.9598909e-06 -3.3336981e-06 -16.688211 0 Loop time of 0.828435 on 1 procs for 520 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 = -16.6879626778 -16.6882107279 -16.6882107279 Force two-norm initial, final = 0.0809702 4.4898e-09 Force max component initial, final = 0.0732411 2.33246e-09 Final line search alpha, max atom move = 1 2.33246e-09 Iterations, force evaluations = 520 1039 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6901 | 0.6901 | 0.6901 | 0.0 | 83.30 Neigh | 0.0098734 | 0.0098734 | 0.0098734 | 0.0 | 1.19 Comm | 0.042017 | 0.042017 | 0.042017 | 0.0 | 5.07 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.06 Other | | 0.0858 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189844 -16.694142 -16.694142 -52.103525 28.604024 -37.463743 -147.45086 -16.694142 0 1189900 -16.694488 -16.694488 -2.846932 2.1455375 8.293412 -18.979746 -16.694488 0 1190000 -16.694496 -16.694496 -0.089667921 -0.15412978 -0.11426302 -0.00061095661 -16.694496 0 1190100 -16.694496 -16.694496 -0.038935822 -0.10768365 0.058381223 -0.067505044 -16.694496 0 1190200 -16.694496 -16.694496 -0.0023875965 -0.0024874203 -0.0022933245 -0.0023820446 -16.694496 0 1190300 -16.694496 -16.694496 0.00031806111 8.4978476e-05 0.00089027785 -2.1072999e-05 -16.694496 0 1190400 -16.694496 -16.694496 -5.9192213e-06 -4.83841e-06 -6.8726828e-06 -6.0465712e-06 -16.694496 0 1190429 -16.694496 -16.694496 -1.7629199e-06 -1.1651714e-06 1.8734254e-08 -4.1423226e-06 -16.694496 0 Loop time of 1.17411 on 1 procs for 585 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.694142453 -16.6944959828 -16.6944959828 Force two-norm initial, final = 0.0963886 2.95705e-09 Force max component initial, final = 0.0868489 2.43993e-09 Final line search alpha, max atom move = 1 2.43993e-09 Iterations, force evaluations = 585 1169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98944 | 0.98944 | 0.98944 | 0.0 | 84.27 Neigh | 0.026748 | 0.026748 | 0.026748 | 0.0 | 2.28 Comm | 0.033234 | 0.033234 | 0.033234 | 0.0 | 2.83 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.01 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.05 Other | | 0.124 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63066 ave 63066 max 63066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63066 Ave neighs/atom = 543.672 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 : 1190429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190429 -16.700995 -16.700995 -56.41775 35.494844 -43.898177 -160.84992 -16.700995 0 1190500 -16.701417 -16.701417 3.0244538 -2.3698934 11.419252 0.024002234 -16.701417 0 1190600 -16.701419 -16.701419 0.033552637 -0.030288124 0.024938387 0.10600765 -16.701419 0 1190700 -16.701419 -16.701419 0.018551305 -0.10090801 0.0033093249 0.1532526 -16.701419 0 1190800 -16.701419 -16.701419 -7.1820174e-05 -0.00011325944 -0.00015391799 5.1716905e-05 -16.701419 0 1190900 -16.701419 -16.701419 -6.2645811e-06 -2.467716e-05 -1.4953416e-05 2.0836832e-05 -16.701419 0 1190964 -16.701419 -16.701419 -4.8384714e-05 -8.8436891e-05 -4.4756156e-05 -1.1961094e-05 -16.701419 0 Loop time of 0.998352 on 1 procs for 535 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 = -16.7009949826 -16.7014189802 -16.7014189802 Force two-norm initial, final = 0.106017 5.89665e-08 Force max component initial, final = 0.0947147 5.2053e-08 Final line search alpha, max atom move = 1 5.2053e-08 Iterations, force evaluations = 535 1069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83749 | 0.83749 | 0.83749 | 0.0 | 83.89 Neigh | 0.0082145 | 0.0082145 | 0.0082145 | 0.0 | 0.82 Comm | 0.032256 | 0.032256 | 0.032256 | 0.0 | 3.23 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.06 Other | | 0.1197 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63066 ave 63066 max 63066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63066 Ave neighs/atom = 543.672 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 : 1190964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190964 -16.70783 -16.70783 -54.121732 42.038926 -49.585857 -154.81827 -16.70783 0 1191000 -16.708212 -16.708212 -17.521026 -35.016505 -26.798929 9.252357 -16.708212 0 1191100 -16.708239 -16.708239 0.4476947 0.5853247 -0.11902912 0.87678851 -16.708239 0 1191200 -16.708239 -16.708239 0.0085976913 0.043323273 0.014262052 -0.031792252 -16.708239 0 1191300 -16.708239 -16.708239 0.00018088787 0.00014977574 0.00040432539 -1.1437514e-05 -16.708239 0 1191305 -16.708239 -16.708239 -0.00049742088 -0.0013993805 2.696602e-05 -0.00011984819 -16.708239 0 Loop time of 0.770567 on 1 procs for 341 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7078299128 -16.7082390118 -16.7082390118 Force two-norm initial, final = 0.104387 8.36804e-07 Force max component initial, final = 0.0911362 8.23393e-07 Final line search alpha, max atom move = 1 8.23393e-07 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63937 | 0.63937 | 0.63937 | 0.0 | 82.97 Neigh | 0.027972 | 0.027972 | 0.027972 | 0.0 | 3.63 Comm | 0.019439 | 0.019439 | 0.019439 | 0.0 | 2.52 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.05 Other | | 0.08332 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63074 ave 63074 max 63074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63074 Ave neighs/atom = 543.741 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 : 1191305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191305 -16.713555 -16.713555 -43.310417 47.841422 -52.6577 -125.11497 -16.713555 0 1191400 -16.713828 -16.713828 -1.4155016 -4.8204169 -1.1132307 1.6871429 -16.713828 0 1191500 -16.713833 -16.713833 -0.16831891 -1.0084303 0.39009386 0.11337966 -16.713833 0 1191600 -16.713833 -16.713833 0.25661094 -0.0010738828 0.50396744 0.26693927 -16.713833 0 1191700 -16.713833 -16.713833 -0.048974022 -0.22582344 0.0029674699 0.075933907 -16.713833 0 1191800 -16.713833 -16.713833 -0.018110492 -0.0086981442 -0.042554955 -0.0030783781 -16.713833 0 1191900 -16.713833 -16.713833 -0.006348328 -0.0093473659 -0.0056141749 -0.0040834431 -16.713833 0 1192000 -16.713833 -16.713833 -0.0027848169 -0.0032306701 -0.0026640574 -0.0024597233 -16.713833 0 1192011 -16.713833 -16.713833 3.9924913e-06 2.70075e-05 -5.7123656e-05 4.209363e-05 -16.713833 0 Loop time of 1.6216 on 1 procs for 706 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7135546928 -16.7138328111 -16.7138328111 Force two-norm initial, final = 0.0891489 7.94979e-07 Force max component initial, final = 0.0736302 1.85826e-07 Final line search alpha, max atom move = 0.5 9.29129e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4132 | 1.4132 | 1.4132 | 0.0 | 87.15 Neigh | 0.009738 | 0.009738 | 0.009738 | 0.0 | 0.60 Comm | 0.041702 | 0.041702 | 0.041702 | 0.0 | 2.57 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.02 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.04 Other | | 0.156 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 1192011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192011 -16.71667 -16.71667 -22.106855 52.206457 -52.346448 -66.180576 -16.71667 0 1192100 -16.716753 -16.716753 -8.4843928e-05 0.080998956 -0.023080729 -0.058172759 -16.716753 0 1192200 -16.716753 -16.716753 0.025444415 0.076544444 0.1630339 -0.1632451 -16.716753 0 1192300 -16.716753 -16.716753 -0.011130639 -0.039127418 0.011490702 -0.0057552006 -16.716753 0 1192400 -16.716753 -16.716753 -0.00020098696 -0.00051163895 -0.00051943756 0.00042811563 -16.716753 0 1192500 -16.716753 -16.716753 3.6849284e-05 3.5133449e-05 3.8446254e-05 3.6968149e-05 -16.716753 0 Loop time of 1.12221 on 1 procs for 489 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 = -16.7166696 -16.7167526377 -16.7167526377 Force two-norm initial, final = 0.0602847 4.05441e-08 Force max component initial, final = 0.0389387 2.26221e-08 Final line search alpha, max atom move = 1 2.26221e-08 Iterations, force evaluations = 489 977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93559 | 0.93559 | 0.93559 | 0.0 | 83.37 Neigh | 0.0029621 | 0.0029621 | 0.0029621 | 0.0 | 0.26 Comm | 0.048141 | 0.048141 | 0.048141 | 0.0 | 4.29 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.05 Other | | 0.1348 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192500 -16.715667 -16.715667 9.7557386 53.136232 -47.132635 23.263619 -16.715667 0 1192600 -16.71568 -16.71568 -0.0023513235 -0.047481076 0.05795131 -0.017524204 -16.71568 0 1192700 -16.71568 -16.71568 -0.0024883449 0.029308123 -0.06351791 0.026744752 -16.71568 0 1192800 -16.71568 -16.71568 0.00019326889 0.00058221117 0.00014144997 -0.00014385447 -16.71568 0 1192802 -16.71568 -16.71568 0.00073549765 -0.0021516711 0.0035027811 0.00085538292 -16.71568 0 Loop time of 0.641662 on 1 procs for 302 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 = -16.7156671289 -16.7156804246 -16.7156804246 Force two-norm initial, final = 0.0442688 2.52295e-06 Force max component initial, final = 0.0312605 2.06115e-06 Final line search alpha, max atom move = 1 2.06115e-06 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5391 | 0.5391 | 0.5391 | 0.0 | 84.02 Neigh | 0.0029571 | 0.0029571 | 0.0029571 | 0.0 | 0.46 Comm | 0.020987 | 0.020987 | 0.020987 | 0.0 | 3.27 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.06 Other | | 0.07816 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63114 ave 63114 max 63114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63114 Ave neighs/atom = 544.086 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192802 -16.709855 -16.709855 49.036333 49.263384 -36.989072 134.83469 -16.709855 0 1192900 -16.710133 -16.710133 0.19402032 0.26326881 0.26379449 0.05499767 -16.710133 0 1193000 -16.710133 -16.710133 0.00090217112 0.0073449504 0.0025955474 -0.0072339844 -16.710133 0 1193100 -16.710133 -16.710133 0.0027308888 0.00051201979 1.9316464e-05 0.00766133 -16.710133 0 1193180 -16.710133 -16.710133 6.9714882e-05 1.0047204e-05 7.5939508e-05 0.00012315793 -16.710133 0 Loop time of 0.754773 on 1 procs for 378 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 = -16.7098550343 -16.7101333615 -16.7101333615 Force two-norm initial, final = 0.0921476 1.44134e-07 Force max component initial, final = 0.0793279 7.2454e-08 Final line search alpha, max atom move = 1 7.2454e-08 Iterations, force evaluations = 378 755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60537 | 0.60537 | 0.60537 | 0.0 | 80.21 Neigh | 0.014911 | 0.014911 | 0.014911 | 0.0 | 1.98 Comm | 0.027828 | 0.027828 | 0.027828 | 0.0 | 3.69 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.06 Other | | 0.1061 | | | 14.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 1193180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193180 -16.699986 -16.699986 85.240288 40.057915 -24.501425 240.16437 -16.699986 0 1193200 -16.700733 -16.700733 -7.6889663 -50.666772 -30.376387 57.976261 -16.700733 0 1193300 -16.700813 -16.700813 0.25017999 -0.55549885 -0.40973101 1.7157698 -16.700813 0 1193400 -16.700814 -16.700814 -0.31453222 -0.18580473 -0.84330704 0.085515101 -16.700814 0 1193500 -16.700814 -16.700814 -0.065146755 -0.080341394 -0.17639429 0.061295423 -16.700814 0 1193600 -16.700814 -16.700814 -0.00030024319 0.00013871722 0.0001111675 -0.0011506143 -16.700814 0 1193700 -16.700814 -16.700814 9.5850999e-05 0.00015233953 9.5786251e-05 3.942722e-05 -16.700814 0 1193800 -16.700814 -16.700814 3.0360446e-05 4.5865045e-05 2.492361e-05 2.0292682e-05 -16.700814 0 1193886 -16.700814 -16.700814 -1.0440799e-08 5.001914e-08 -4.3552906e-08 -3.7788633e-08 -16.700814 0 Loop time of 1.72064 on 1 procs for 706 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6999857715 -16.700813954 -16.700813954 Force two-norm initial, final = 0.153318 3.2659e-09 Force max component initial, final = 0.141328 6.90851e-10 Final line search alpha, max atom move = 0.5 3.45425e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4135 | 1.4135 | 1.4135 | 0.0 | 82.15 Neigh | 0.032099 | 0.032099 | 0.032099 | 0.0 | 1.87 Comm | 0.050914 | 0.050914 | 0.050914 | 0.0 | 2.96 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.05 Other | | 0.2231 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 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 : 1193886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193886 -16.687848 -16.687848 110.01812 26.382031 -13.300184 316.97253 -16.687848 0 1193900 -16.688987 -16.688987 -49.887738 -116.36479 2.8355519 -36.133976 -16.688987 0 1194000 -16.689192 -16.689192 -3.8965078 -1.9548861 -2.4561781 -7.2784593 -16.689192 0 1194100 -16.689197 -16.689197 0.66828185 0.89653055 -1.4980951 2.6064101 -16.689197 0 1194200 -16.689198 -16.689198 0.75333159 1.5715979 0.81880818 -0.13041128 -16.689198 0 1194300 -16.689199 -16.689199 0.53667544 0.70436135 0.54597259 0.35969237 -16.689199 0 1194400 -16.689199 -16.689199 0.0043160989 -0.046938002 0.012212876 0.047673422 -16.689199 0 1194500 -16.689199 -16.689199 -0.0003511175 -0.00092111972 -0.0001097788 -2.2453993e-05 -16.689199 0 1194599 -16.689199 -16.689199 1.489415e-07 -2.1864708e-05 -2.2696722e-05 4.5008254e-05 -16.689199 0 Loop time of 1.56083 on 1 procs for 713 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6878479098 -16.689199116 -16.689199116 Force two-norm initial, final = 0.199436 6.61736e-08 Force max component initial, final = 0.186598 2.64933e-08 Final line search alpha, max atom move = 0.5 1.32466e-08 Iterations, force evaluations = 713 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2583 | 1.2583 | 1.2583 | 0.0 | 80.62 Neigh | 0.0619 | 0.0619 | 0.0619 | 0.0 | 3.97 Comm | 0.054832 | 0.054832 | 0.054832 | 0.0 | 3.51 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.05 Other | | 0.1848 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63026 ave 63026 max 63026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63026 Ave neighs/atom = 543.328 Neighbor list builds = 25 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 : 1194599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194599 -16.675163 -16.675163 117.27998 9.4430246 -6.4544715 348.85137 -16.675163 0 1194600 -16.675257 -16.675257 -83.383989 -90.798221 -91.020929 -68.332816 -16.675257 0 1194700 -16.676761 -16.676761 -1.2214785 -2.6262829 -3.2713151 2.2331623 -16.676761 0 1194800 -16.676767 -16.676767 0.30979274 -0.075565329 0.52988541 0.47505814 -16.676767 0 1194900 -16.676767 -16.676767 0.0047018635 -0.0016393752 0.0033145312 0.012430435 -16.676767 0 1194909 -16.676767 -16.676767 0.0017058612 -0.0028093898 0.021238858 -0.013311884 -16.676767 0 Loop time of 0.509478 on 1 procs for 310 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 = -16.6751629949 -16.676766655 -16.676766655 Force two-norm initial, final = 0.218751 1.6118e-05 Force max component initial, final = 0.205466 1.25158e-05 Final line search alpha, max atom move = 1 1.25158e-05 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39906 | 0.39906 | 0.39906 | 0.0 | 78.33 Neigh | 0.038238 | 0.038238 | 0.038238 | 0.0 | 7.51 Comm | 0.022344 | 0.022344 | 0.022344 | 0.0 | 4.39 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.06 Other | | 0.04942 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 Neighbor list builds = 31 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 : 1194909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194909 -16.663052 -16.663052 116.20371 -2.0410379 -0.86484217 351.51701 -16.663052 0 1195000 -16.664629 -16.664629 2.5765683 12.899617 -2.3588774 -2.8110349 -16.664629 0 1195100 -16.664638 -16.664638 -0.11804211 0.098087199 -0.090421492 -0.36179204 -16.664638 0 1195200 -16.664638 -16.664638 -0.00050574773 -0.00071213622 -0.00075089834 -5.4208632e-05 -16.664638 0 1195300 -16.664638 -16.664638 9.5673484e-05 1.7023305e-05 0.00013040222 0.00013959493 -16.664638 0 1195400 -16.664638 -16.664638 1.8087704e-05 2.6921201e-05 1.1293658e-05 1.6048253e-05 -16.664638 0 1195498 -16.664638 -16.664638 7.2537346e-06 1.8554785e-06 1.2782978e-05 7.1227477e-06 -16.664638 0 Loop time of 0.929684 on 1 procs for 589 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 = -16.6630518634 -16.6646382588 -16.6646382588 Force two-norm initial, final = 0.220042 1.11431e-08 Force max component initial, final = 0.207152 7.53693e-09 Final line search alpha, max atom move = 1 7.53693e-09 Iterations, force evaluations = 589 1177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76221 | 0.76221 | 0.76221 | 0.0 | 81.99 Neigh | 0.036111 | 0.036111 | 0.036111 | 0.0 | 3.88 Comm | 0.034702 | 0.034702 | 0.034702 | 0.0 | 3.73 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.07 Other | | 0.09593 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 Neighbor list builds = 29 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195498 -16.652037 -16.652037 109.58155 -7.8919662 2.7725594 333.86407 -16.652037 0 1195500 -16.652154 -16.652154 21.998805 67.591187 66.162064 -67.756836 -16.652154 0 1195600 -16.653444 -16.653444 1.3854644 1.6243203 0.24812188 2.283951 -16.653444 0 1195700 -16.653448 -16.653448 0.014827567 -0.36138934 -0.20320925 0.60908129 -16.653448 0 1195800 -16.653449 -16.653449 -0.012817206 -0.032852903 -0.0066515462 0.0010528301 -16.653449 0 1195900 -16.653449 -16.653449 9.5378442e-05 -0.0011910343 1.0995605e-05 0.001466174 -16.653449 0 1195981 -16.653449 -16.653449 0.00038508153 0.00036099199 0.00068166966 0.00011258295 -16.653449 0 Loop time of 0.86354 on 1 procs for 483 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6520374941 -16.6534485822 -16.6534485822 Force two-norm initial, final = 0.208707 5.78992e-07 Force max component initial, final = 0.19686 4.02139e-07 Final line search alpha, max atom move = 1 4.02139e-07 Iterations, force evaluations = 483 965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69938 | 0.69938 | 0.69938 | 0.0 | 80.99 Neigh | 0.030032 | 0.030032 | 0.030032 | 0.0 | 3.48 Comm | 0.028808 | 0.028808 | 0.028808 | 0.0 | 3.34 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.06 Other | | 0.1047 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 27 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 : 1195981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195981 -16.642379 -16.642379 98.442296 -12.396929 4.0073352 303.71648 -16.642379 0 1196000 -16.643392 -16.643392 -20.751806 -49.818184 -2.1489452 -10.288289 -16.643392 0 1196100 -16.643529 -16.643529 -3.6281454 -5.5851784 -2.5820602 -2.7171975 -16.643529 0 1196200 -16.64353 -16.64353 -0.05136577 -0.17662102 -0.071589806 0.094113515 -16.64353 0 1196300 -16.64353 -16.64353 -0.014190826 -0.051453056 -0.033864741 0.04274532 -16.64353 0 1196400 -16.64353 -16.64353 -0.0001611815 -0.00010622398 -0.00026352634 -0.00011379418 -16.64353 0 1196430 -16.64353 -16.64353 -3.991265e-05 -7.4480269e-05 -5.4230836e-05 8.9731562e-06 -16.64353 0 Loop time of 0.897484 on 1 procs for 449 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 = -16.6423790084 -16.6435297234 -16.6435297234 Force two-norm initial, final = 0.189624 8.83315e-08 Force max component initial, final = 0.179183 4.39672e-08 Final line search alpha, max atom move = 1 4.39672e-08 Iterations, force evaluations = 449 897 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75016 | 0.75016 | 0.75016 | 0.0 | 83.58 Neigh | 0.019146 | 0.019146 | 0.019146 | 0.0 | 2.13 Comm | 0.042177 | 0.042177 | 0.042177 | 0.0 | 4.70 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.05 Other | | 0.0854 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 17 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196430 -16.634139 -16.634139 83.637646 -15.175398 3.6932421 262.39509 -16.634139 0 1196500 -16.634998 -16.634998 -9.6657755 -22.251618 -4.2609202 -2.4847882 -16.634998 0 1196600 -16.635011 -16.635011 -0.020207769 0.22577557 -0.5836032 0.29720433 -16.635011 0 1196700 -16.635011 -16.635011 0.058764707 0.0062374618 0.078350646 0.091706014 -16.635011 0 1196800 -16.635011 -16.635011 -2.0246022e-05 0.00069712069 0.0012257282 -0.001983587 -16.635011 0 1196900 -16.635011 -16.635011 4.8839435e-05 5.4565194e-05 3.5634928e-05 5.6318183e-05 -16.635011 0 1197000 -16.635011 -16.635011 4.638143e-06 4.7031547e-06 3.505011e-06 5.7062632e-06 -16.635011 0 1197100 -16.635011 -16.635011 1.9189009e-07 3.1796662e-07 7.1676038e-08 1.8602761e-07 -16.635011 0 1197200 -16.635011 -16.635011 1.7730389e-09 2.0811727e-09 2.3582402e-09 8.7970375e-10 -16.635011 0 1197213 -16.635011 -16.635011 -1.7039899e-10 -2.4468436e-10 7.7351139e-10 -1.040024e-09 -16.635011 0 Loop time of 1.69664 on 1 procs for 783 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 = -16.6341389112 -16.6350112587 -16.6350112587 Force two-norm initial, final = 0.163933 8.08765e-13 Force max component initial, final = 0.154886 6.13897e-13 Final line search alpha, max atom move = 1 6.13897e-13 Iterations, force evaluations = 783 1565 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4005 | 1.4005 | 1.4005 | 0.0 | 82.55 Neigh | 0.029265 | 0.029265 | 0.029265 | 0.0 | 1.72 Comm | 0.064506 | 0.064506 | 0.064506 | 0.0 | 3.80 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.01 Modify | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.05 Other | | 0.2012 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62850 ave 62850 max 62850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62850 Ave neighs/atom = 541.81 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 : 1197213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197213 -16.62727 -16.62727 69.531387 -16.08016 3.6934954 220.98082 -16.62727 0 1197300 -16.627893 -16.627893 0.11583113 0.42854508 0.77180561 -0.8528573 -16.627893 0 1197400 -16.627894 -16.627894 0.061704365 -0.35940545 0.33764455 0.20687399 -16.627894 0 1197500 -16.627894 -16.627894 0.0047218506 0.0080607896 -0.0012662495 0.0073710115 -16.627894 0 1197600 -16.627894 -16.627894 -0.0010448579 -0.00034388358 -0.001208222 -0.0015824682 -16.627894 0 1197642 -16.627894 -16.627894 -5.4083193e-06 8.1982358e-07 2.231459e-05 -3.9359372e-05 -16.627894 0 Loop time of 0.811665 on 1 procs for 429 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 = -16.6272700829 -16.6278938566 -16.6278938566 Force two-norm initial, final = 0.138097 5.14521e-08 Force max component initial, final = 0.1305 2.32435e-08 Final line search alpha, max atom move = 0.5 1.16218e-08 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66377 | 0.66377 | 0.66377 | 0.0 | 81.78 Neigh | 0.022389 | 0.022389 | 0.022389 | 0.0 | 2.76 Comm | 0.030949 | 0.030949 | 0.030949 | 0.0 | 3.81 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.06 Other | | 0.09394 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62898 ave 62898 max 62898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62898 Ave neighs/atom = 542.224 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197642 -16.621715 -16.621715 56.454129 -14.060096 3.4726569 179.94983 -16.621715 0 1197700 -16.622126 -16.622126 -0.67255221 -1.075899 0.51335681 -1.4551144 -16.622126 0 1197800 -16.622133 -16.622133 0.10273891 0.39000553 -0.027110606 -0.054678179 -16.622133 0 1197900 -16.622133 -16.622133 0.026706697 0.040630471 0.036181545 0.0033080758 -16.622133 0 1198000 -16.622133 -16.622133 0.0066867638 0.0028674771 0.010806749 0.0063860648 -16.622133 0 1198100 -16.622133 -16.622133 -0.0012580814 -0.0018905693 -0.0017823051 -0.00010136969 -16.622133 0 1198200 -16.622133 -16.622133 3.3832571e-06 -8.6832191e-06 -1.2477536e-06 2.0080744e-05 -16.622133 0 1198300 -16.622133 -16.622133 8.2052357e-06 2.4730781e-05 6.9323211e-06 -7.0473953e-06 -16.622133 0 1198359 -16.622133 -16.622133 1.2812021e-06 5.6870657e-06 1.7330157e-05 -1.9173616e-05 -16.622133 0 Loop time of 1.56884 on 1 procs for 717 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 = -16.6217149618 -16.6221325888 -16.6221325888 Force two-norm initial, final = 0.112422 1.5733e-08 Force max component initial, final = 0.106311 1.13274e-08 Final line search alpha, max atom move = 1 1.13274e-08 Iterations, force evaluations = 717 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3391 | 1.3391 | 1.3391 | 0.0 | 85.35 Neigh | 0.013811 | 0.013811 | 0.013811 | 0.0 | 0.88 Comm | 0.051007 | 0.051007 | 0.051007 | 0.0 | 3.25 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.05 Other | | 0.1639 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 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 : 1198359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198359 -16.617427 -16.617427 41.817354 -14.142555 1.9579186 137.6367 -16.617427 0 1198400 -16.617669 -16.617669 2.9578222 2.1830351 4.4006996 2.2897319 -16.617669 0 1198500 -16.617678 -16.617678 -0.24304869 -0.041560866 0.31831786 -1.0059031 -16.617678 0 1198600 -16.617678 -16.617678 -0.014932138 0.013173453 -0.02632139 -0.031648476 -16.617678 0 1198700 -16.617678 -16.617678 1.3360863e-05 -0.00010577107 0.00078741182 -0.00064155816 -16.617678 0 1198714 -16.617678 -16.617678 -7.1541444e-08 -5.1740982e-07 1.8448795e-06 -1.542094e-06 -16.617678 0 Loop time of 0.861305 on 1 procs for 355 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 = -16.6174273252 -16.6176783124 -16.6176783124 Force two-norm initial, final = 0.0861971 4.83249e-08 Force max component initial, final = 0.08134 1.02745e-08 Final line search alpha, max atom move = 0.5 5.13725e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69441 | 0.69441 | 0.69441 | 0.0 | 80.62 Neigh | 0.019503 | 0.019503 | 0.019503 | 0.0 | 2.26 Comm | 0.025116 | 0.025116 | 0.025116 | 0.0 | 2.92 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.05 Other | | 0.1217 | | | 14.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198714 -16.614346 -16.614346 31.234994 -8.3989782 2.1102208 99.993739 -16.614346 0 1198800 -16.614478 -16.614478 -0.16245511 0.41263754 -0.42911128 -0.47089157 -16.614478 0 1198900 -16.614479 -16.614479 -0.52134456 -0.66538377 -0.34710443 -0.55154549 -16.614479 0 1199000 -16.614479 -16.614479 -0.0086070651 -0.0010992279 -0.022953969 -0.0017679989 -16.614479 0 1199100 -16.614479 -16.614479 -0.00052632425 -0.00034385309 5.5945782e-05 -0.0012910655 -16.614479 0 1199200 -16.614479 -16.614479 -1.2374152e-05 -2.2824799e-05 -2.5281197e-06 -1.1769539e-05 -16.614479 0 1199300 -16.614479 -16.614479 -8.5709271e-07 1.4056099e-07 -2.4842749e-06 -2.2756424e-07 -16.614479 0 1199355 -16.614479 -16.614479 6.3502543e-09 1.0113485e-08 2.5576161e-10 8.6815167e-09 -16.614479 0 Loop time of 1.18257 on 1 procs for 641 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6143460903 -16.6144786927 -16.6144786927 Force two-norm initial, final = 0.0624486 1.00531e-11 Force max component initial, final = 0.0591089 5.97957e-12 Final line search alpha, max atom move = 1 5.97957e-12 Iterations, force evaluations = 641 1281 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99129 | 0.99129 | 0.99129 | 0.0 | 83.82 Neigh | 0.005965 | 0.005965 | 0.005965 | 0.0 | 0.50 Comm | 0.044556 | 0.044556 | 0.044556 | 0.0 | 3.77 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.07 Other | | 0.1398 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 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 : 1199355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199355 -16.612431 -16.612431 19.147957 -6.2356227 1.7947021 61.884793 -16.612431 0 1199400 -16.61248 -16.61248 -0.41092213 1.0069421 -0.022912639 -2.2167958 -16.61248 0 1199500 -16.612482 -16.612482 -0.28982917 -0.71432349 0.35086029 -0.5060243 -16.612482 0 1199600 -16.612483 -16.612483 0.52825581 0.43866757 0.48512897 0.66097089 -16.612483 0 1199700 -16.612483 -16.612483 -0.027926134 0.082624303 -0.22960638 0.063203673 -16.612483 0 1199755 -16.612483 -16.612483 -0.0026514139 0.00059463388 -0.010677662 0.0021287862 -16.612483 0 Loop time of 0.751485 on 1 procs for 400 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 = -16.6124313697 -16.6124829726 -16.6124829726 Force two-norm initial, final = 0.0386985 6.5721e-06 Force max component initial, final = 0.0365887 6.31373e-06 Final line search alpha, max atom move = 1 6.31373e-06 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63484 | 0.63484 | 0.63484 | 0.0 | 84.48 Neigh | 0.00489 | 0.00489 | 0.00489 | 0.0 | 0.65 Comm | 0.027184 | 0.027184 | 0.027184 | 0.0 | 3.62 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.06 Other | | 0.08396 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199755 -16.61166 -16.61166 7.5053064 -1.9593878 0.132772 24.342535 -16.61166 0 1199800 -16.611669 -16.611669 -0.85229214 -1.0808332 0.14328652 -1.6193298 -16.611669 0 1199900 -16.611669 -16.611669 0.03570375 0.067864976 0.053990656 -0.014744381 -16.611669 0 1199956 -16.611669 -16.611669 4.9129361e-05 0.00043541709 -0.00077669439 0.00048866538 -16.611669 0 Loop time of 0.36558 on 1 procs for 201 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6116604756 -16.6116689617 -16.6116689617 Force two-norm initial, final = 0.0152301 1.30426e-06 Force max component initial, final = 0.014394 4.59288e-07 Final line search alpha, max atom move = 1 4.59288e-07 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3059 | 0.3059 | 0.3059 | 0.0 | 83.68 Neigh | 0.0029042 | 0.0029042 | 0.0029042 | 0.0 | 0.79 Comm | 0.013598 | 0.013598 | 0.013598 | 0.0 | 3.72 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.07 Other | | 0.04285 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199956 -16.612028 -16.612028 -2.1837073 2.7554993 0.36665328 -9.6732745 -16.612028 0 1200000 -16.61203 -16.61203 0.051260988 0.020445239 -0.08301487 0.21635259 -16.61203 0 1200100 -16.61203 -16.61203 0.018467477 0.039892637 0.037806095 -0.022296302 -16.61203 0 1200200 -16.61203 -16.61203 3.7165818e-05 2.6241758e-05 3.8243881e-05 4.7011815e-05 -16.61203 0 1200240 -16.61203 -16.61203 8.3686726e-05 0.00011148123 8.9185453e-05 5.0393498e-05 -16.61203 0 Loop time of 0.520388 on 1 procs for 284 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6120284313 -16.612029891 -16.612029891 Force two-norm initial, final = 0.006283 9.25728e-08 Force max component initial, final = 0.00572019 6.59218e-08 Final line search alpha, max atom move = 1 6.59218e-08 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43833 | 0.43833 | 0.43833 | 0.0 | 84.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019618 | 0.019618 | 0.019618 | 0.0 | 3.77 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.07 Other | | 0.06195 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 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 : 1200240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200240 -16.61353 -16.61353 -14.321542 3.5470451 -0.95555477 -45.556117 -16.61353 0 1200300 -16.613558 -16.613558 -1.9410517 -1.354107 -0.23928199 -4.229766 -16.613558 0 1200400 -16.613559 -16.613559 -0.3982108 -0.31531762 -0.72878266 -0.15053213 -16.613559 0 1200500 -16.613559 -16.613559 -0.22362154 -0.06022335 -0.4248325 -0.18580878 -16.613559 0 1200600 -16.613559 -16.613559 -0.0030598145 -0.016871179 0.0064611206 0.0012306153 -16.613559 0 1200700 -16.613559 -16.613559 -6.6021363e-05 -1.530955e-05 -3.5634871e-05 -0.00014711967 -16.613559 0 1200707 -16.613559 -16.613559 2.1336638e-06 -5.6985966e-06 -1.0967342e-05 2.306693e-05 -16.613559 0 Loop time of 0.933133 on 1 procs for 467 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 = -16.6135299319 -16.6135594101 -16.6135594101 Force two-norm initial, final = 0.0284233 6.36576e-08 Force max component initial, final = 0.0269387 1.36401e-08 Final line search alpha, max atom move = 0.5 6.82006e-09 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77218 | 0.77218 | 0.77218 | 0.0 | 82.75 Neigh | 0.00845 | 0.00845 | 0.00845 | 0.0 | 0.91 Comm | 0.048779 | 0.048779 | 0.048779 | 0.0 | 5.23 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.06 Other | | 0.103 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 1200707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200707 -16.616187 -16.616187 -24.240657 8.1417746 -1.6428628 -79.220881 -16.616187 0 1200800 -16.616276 -16.616276 1.4730988 -0.086752537 1.3727494 3.1332997 -16.616276 0 1200900 -16.616278 -16.616278 -0.46890007 0.60819044 -1.1396054 -0.87528526 -16.616278 0 1201000 -16.616278 -16.616278 0.53831046 0.74371868 0.40790517 0.46330754 -16.616278 0 1201100 -16.616278 -16.616278 -0.0013704786 -0.0018388758 -0.00017629487 -0.002096265 -16.616278 0 1201174 -16.616278 -16.616278 -1.5137009e-05 6.6464345e-05 -3.935036e-05 -7.2525012e-05 -16.616278 0 Loop time of 0.89223 on 1 procs for 467 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 = -16.6161870518 -16.6162783749 -16.6162783749 Force two-norm initial, final = 0.04955 4.42468e-07 Force max component initial, final = 0.0468413 9.02303e-08 Final line search alpha, max atom move = 0.5 4.51151e-08 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73936 | 0.73936 | 0.73936 | 0.0 | 82.87 Neigh | 0.011379 | 0.011379 | 0.011379 | 0.0 | 1.28 Comm | 0.034058 | 0.034058 | 0.034058 | 0.0 | 3.82 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.07 Other | | 0.1067 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 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 : 1201174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201174 -16.62004 -16.62004 -35.462922 8.9289815 -2.3264393 -112.99131 -16.62004 0 1201200 -16.620208 -16.620208 3.6589155 -10.635285 7.655183 13.956848 -16.620208 0 1201300 -16.620228 -16.620228 -0.462793 -1.2415875 -2.5033589 2.3565674 -16.620228 0 1201400 -16.620229 -16.620229 -0.018895155 -0.2652136 0.010959776 0.19756836 -16.620229 0 1201500 -16.620229 -16.620229 -0.023478924 -0.14519797 0.09159759 -0.016836396 -16.620229 0 1201600 -16.620229 -16.620229 -0.013040167 -0.0046863813 0.0033451835 -0.037779302 -16.620229 0 1201700 -16.620229 -16.620229 0.0041331129 0.013998557 -0.0041978198 0.0025986015 -16.620229 0 1201800 -16.620229 -16.620229 0.0054891412 0.0082427349 0.0023880163 0.0058366724 -16.620229 0 1201900 -16.620229 -16.620229 0.00033367049 0.00051647069 0.00063824724 -0.00015370646 -16.620229 0 1202000 -16.620229 -16.620229 0.00018296169 0.00020938888 0.00022732497 0.00011217121 -16.620229 0 1202100 -16.620229 -16.620229 6.6750739e-05 3.4577979e-05 1.2865466e-05 0.00015280877 -16.620229 0 1202200 -16.620229 -16.620229 -3.9412389e-06 -1.9390267e-05 -1.3706205e-05 2.1272755e-05 -16.620229 0 1202244 -16.620229 -16.620229 3.900307e-09 3.9334354e-08 -3.3237733e-08 5.6042998e-09 -16.620229 0 Loop time of 1.95652 on 1 procs for 1070 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 = -16.6200399076 -16.620228811 -16.620228811 Force two-norm initial, final = 0.0705318 7.31014e-10 Force max component initial, final = 0.0667982 1.50382e-10 Final line search alpha, max atom move = 0.5 7.51912e-11 Iterations, force evaluations = 1070 2137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.635 | 1.635 | 1.635 | 0.0 | 83.56 Neigh | 0.017247 | 0.017247 | 0.017247 | 0.0 | 0.88 Comm | 0.073787 | 0.073787 | 0.073787 | 0.0 | 3.77 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.02 Modify | 0.001307 | 0.001307 | 0.001307 | 0.0 | 0.07 Other | | 0.2289 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 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 : 1202244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202244 -16.625135 -16.625135 -46.185763 11.026503 -3.535864 -146.04793 -16.625135 0 1202300 -16.625446 -16.625446 2.5097892 -0.46205001 5.545791 2.4456267 -16.625446 0 1202400 -16.625456 -16.625456 -0.52324268 -0.8560264 -0.56141508 -0.15228656 -16.625456 0 1202500 -16.625456 -16.625456 -0.45321327 -0.64860022 -0.018091014 -0.69294859 -16.625456 0 1202600 -16.625456 -16.625456 -0.10293769 0.024677761 0.10573032 -0.43922116 -16.625456 0 1202686 -16.625456 -16.625456 -0.00043039913 -0.00023151864 -0.0004645109 -0.00059516784 -16.625456 0 Loop time of 0.849839 on 1 procs for 442 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 = -16.6251346894 -16.6254564119 -16.6254564119 Force two-norm initial, final = 0.0911666 5.02683e-07 Force max component initial, final = 0.0863204 3.51767e-07 Final line search alpha, max atom move = 1 3.51767e-07 Iterations, force evaluations = 442 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69308 | 0.69308 | 0.69308 | 0.0 | 81.55 Neigh | 0.015742 | 0.015742 | 0.015742 | 0.0 | 1.85 Comm | 0.031502 | 0.031502 | 0.031502 | 0.0 | 3.71 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.03 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.06 Other | | 0.1088 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62867 ave 62867 max 62867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62867 Ave neighs/atom = 541.957 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 : 1202686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202686 -16.631536 -16.631536 -54.843202 13.311996 -1.4551937 -176.38641 -16.631536 0 1202700 -16.63193 -16.63193 -13.033092 -23.30686 -10.198021 -5.5943943 -16.63193 0 1202800 -16.632021 -16.632021 -0.52000392 0.13333227 -0.76670653 -0.92663752 -16.632021 0 1202900 -16.632021 -16.632021 -0.1875578 -0.34032626 -0.27376224 0.051415106 -16.632021 0 1203000 -16.632021 -16.632021 -0.020579901 -0.020780619 0.0024160196 -0.043375103 -16.632021 0 1203100 -16.632021 -16.632021 0.0066453876 0.0059767574 0.0043949216 0.0095644837 -16.632021 0 1203161 -16.632021 -16.632021 -9.9222499e-05 0.00017065847 3.3551893e-05 -0.00050187786 -16.632021 0 Loop time of 0.944993 on 1 procs for 475 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6315358001 -16.6320211074 -16.6320211074 Force two-norm initial, final = 0.110212 3.15633e-07 Force max component initial, final = 0.10422 2.96541e-07 Final line search alpha, max atom move = 1 2.96541e-07 Iterations, force evaluations = 475 949 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76854 | 0.76854 | 0.76854 | 0.0 | 81.33 Neigh | 0.021953 | 0.021953 | 0.021953 | 0.0 | 2.32 Comm | 0.034122 | 0.034122 | 0.034122 | 0.0 | 3.61 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.06 Other | | 0.1197 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62875 ave 62875 max 62875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62875 Ave neighs/atom = 542.026 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 : 1203161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203161 -16.639288 -16.639288 -66.087257 12.263781 -2.3911081 -208.13444 -16.639288 0 1203200 -16.639935 -16.639935 4.1981529 10.063917 -1.6120326 4.1425744 -16.639935 0 1203300 -16.639972 -16.639972 0.3198088 0.86842377 -0.29625107 0.38725369 -16.639972 0 1203400 -16.639973 -16.639973 0.45001233 0.23700996 0.5717998 0.54122723 -16.639973 0 1203500 -16.639973 -16.639973 -0.066495442 0.30423722 -0.067412597 -0.43631095 -16.639973 0 1203600 -16.639973 -16.639973 0.00086678934 -0.0055508072 0.0047239337 0.0034272416 -16.639973 0 1203700 -16.639973 -16.639973 0.0001154984 -0.0013689145 0.0017354874 -2.0077612e-05 -16.639973 0 1203800 -16.639973 -16.639973 1.6634831e-07 -4.0563482e-07 6.8975332e-07 2.1492643e-07 -16.639973 0 1203855 -16.639973 -16.639973 -5.8525367e-07 -2.449877e-06 -8.5519166e-08 7.796352e-07 -16.639973 0 Loop time of 1.37467 on 1 procs for 694 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 = -16.6392880592 -16.6399734931 -16.6399734931 Force two-norm initial, final = 0.129927 1.55774e-09 Force max component initial, final = 0.122934 1.44631e-09 Final line search alpha, max atom move = 1 1.44631e-09 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1405 | 1.1405 | 1.1405 | 0.0 | 82.96 Neigh | 0.025102 | 0.025102 | 0.025102 | 0.0 | 1.83 Comm | 0.05088 | 0.05088 | 0.05088 | 0.0 | 3.70 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.07 Other | | 0.1571 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62875 ave 62875 max 62875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62875 Ave neighs/atom = 542.026 Neighbor list builds = 17 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 : 1203855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203855 -16.648413 -16.648413 -76.906471 10.340841 -3.9004735 -237.15978 -16.648413 0 1203900 -16.649293 -16.649293 -16.938878 8.6049209 -39.065181 -20.356373 -16.649293 0 1204000 -16.649322 -16.649322 -0.15396445 0.073637897 -0.32614236 -0.2093889 -16.649322 0 1204100 -16.649322 -16.649322 -0.0091558539 0.0028526153 -0.0091382145 -0.021181962 -16.649322 0 1204200 -16.649322 -16.649322 -0.0043643493 -0.0060305568 0.0011067235 -0.0081692147 -16.649322 0 1204300 -16.649322 -16.649322 0.00072317723 0.0003612812 0.00059272517 0.0012155253 -16.649322 0 1204400 -16.649322 -16.649322 6.8301608e-05 8.3461896e-05 0.00012548116 -4.0382347e-06 -16.649322 0 1204500 -16.649322 -16.649322 -6.0435217e-06 3.692262e-06 2.4382153e-05 -4.620498e-05 -16.649322 0 1204565 -16.649322 -16.649322 -1.455399e-08 -1.3329551e-06 -1.4043634e-06 2.6936565e-06 -16.649322 0 Loop time of 1.35999 on 1 procs for 710 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 = -16.6484133644 -16.6493220998 -16.6493220998 Force two-norm initial, final = 0.148022 5.12178e-09 Force max component initial, final = 0.140017 1.59033e-09 Final line search alpha, max atom move = 0.5 7.95165e-10 Iterations, force evaluations = 710 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0945 | 1.0945 | 1.0945 | 0.0 | 80.48 Neigh | 0.043934 | 0.043934 | 0.043934 | 0.0 | 3.23 Comm | 0.050808 | 0.050808 | 0.050808 | 0.0 | 3.74 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.06 Other | | 0.1697 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62963 ave 62963 max 62963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62963 Ave neighs/atom = 542.784 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 : 1204565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204565 -16.658871 -16.658871 -87.020497 7.2714528 -3.7322887 -264.60066 -16.658871 0 1204600 -16.659944 -16.659944 1.9316702 6.0310357 0.18663226 -0.42265748 -16.659944 0 1204700 -16.660011 -16.660011 -0.16209548 -0.54838716 -1.4327517 1.4948524 -16.660011 0 1204800 -16.660011 -16.660011 -0.84689129 -0.86943069 -0.077817557 -1.5934256 -16.660011 0 1204900 -16.660011 -16.660011 -0.27414971 -0.42714854 -0.4017803 0.0064796935 -16.660011 0 1205000 -16.660011 -16.660011 0.024324062 0.038509751 0.036041435 -0.0015790007 -16.660011 0 1205094 -16.660011 -16.660011 0.00025312148 0.00059323931 0.00061886063 -0.0004527355 -16.660011 0 Loop time of 0.990941 on 1 procs for 529 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6588713055 -16.6600114897 -16.6600114897 Force two-norm initial, final = 0.16501 5.84352e-07 Force max component initial, final = 0.15614 3.65011e-07 Final line search alpha, max atom move = 1 3.65011e-07 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80162 | 0.80162 | 0.80162 | 0.0 | 80.89 Neigh | 0.035748 | 0.035748 | 0.035748 | 0.0 | 3.61 Comm | 0.038286 | 0.038286 | 0.038286 | 0.0 | 3.86 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.06 Other | | 0.1145 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63026 ave 63026 max 63026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63026 Ave neighs/atom = 543.328 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205094 -16.67049 -16.67049 -92.48112 3.2790422 -1.0472905 -279.67511 -16.67049 0 1205100 -16.671363 -16.671363 -93.678861 -92.252922 -120.43427 -68.349388 -16.671363 0 1205200 -16.671802 -16.671802 -0.54323643 0.51442638 -0.44840241 -1.6957333 -16.671802 0 1205300 -16.671807 -16.671807 -0.0014088547 -0.022537727 0.0070286981 0.011282465 -16.671807 0 1205400 -16.671807 -16.671807 -0.0037957443 -0.0017895002 -0.0051046097 -0.004493123 -16.671807 0 1205451 -16.671807 -16.671807 -3.8769742e-05 -3.828246e-05 -3.6569418e-05 -4.1457347e-05 -16.671807 0 Loop time of 0.700224 on 1 procs for 357 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 = -16.6704898505 -16.6718069931 -16.6718069931 Force two-norm initial, final = 0.174666 1.10982e-07 Force max component initial, final = 0.164945 2.4452e-08 Final line search alpha, max atom move = 0.5 1.2226e-08 Iterations, force evaluations = 357 713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55186 | 0.55186 | 0.55186 | 0.0 | 78.81 Neigh | 0.040925 | 0.040925 | 0.040925 | 0.0 | 5.84 Comm | 0.031371 | 0.031371 | 0.031371 | 0.0 | 4.48 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.06 Other | | 0.07548 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63026 ave 63026 max 63026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63026 Ave neighs/atom = 543.328 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205451 -16.682795 -16.682795 -95.512233 -5.0438794 2.4836914 -283.97651 -16.682795 0 1205500 -16.684149 -16.684149 -12.523594 -10.655309 -17.312259 -9.6032149 -16.684149 0 1205600 -16.684185 -16.684185 0.13126745 -0.32124261 0.84555978 -0.1305148 -16.684185 0 1205700 -16.684187 -16.684187 0.34873121 -0.35943965 0.27639532 1.129238 -16.684187 0 1205800 -16.684187 -16.684187 0.13277069 0.23655958 0.4392399 -0.27748741 -16.684187 0 1205900 -16.684187 -16.684187 0.20675801 0.26805715 -0.041777637 0.39399453 -16.684187 0 1206000 -16.684187 -16.684187 0.061882528 0.11192859 0.046527008 0.027191987 -16.684187 0 1206100 -16.684187 -16.684187 0.055721746 0.06833959 0.068093661 0.030731987 -16.684187 0 1206200 -16.684187 -16.684187 0.013325118 0.003333589 0.0090851638 0.027556601 -16.684187 0 1206300 -16.684187 -16.684187 0.0023075763 0.0036587597 0.0010232105 0.0022407587 -16.684187 0 1206400 -16.684187 -16.684187 0.00097569796 -0.0012534057 0.0029321203 0.0012483792 -16.684187 0 1206481 -16.684187 -16.684187 0.0003302212 0.00064850597 9.0239654e-05 0.00025191799 -16.684187 0 Loop time of 1.96635 on 1 procs for 1030 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 = -16.682794714 -16.6841874335 -16.6841874335 Force two-norm initial, final = 0.177641 4.67492e-07 Force max component initial, final = 0.167387 3.81994e-07 Final line search alpha, max atom move = 1 3.81994e-07 Iterations, force evaluations = 1030 2059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.619 | 1.619 | 1.619 | 0.0 | 82.33 Neigh | 0.02567 | 0.02567 | 0.02567 | 0.0 | 1.31 Comm | 0.072178 | 0.072178 | 0.072178 | 0.0 | 3.67 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.02 Modify | 0.0012708 | 0.0012708 | 0.0012708 | 0.0 | 0.06 Other | | 0.248 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 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 : 1206481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206481 -16.694956 -16.694956 -93.433643 -16.231791 7.1718431 -271.24098 -16.694956 0 1206500 -16.696074 -16.696074 -68.514935 -130.02334 0.20693094 -75.728393 -16.696074 0 1206600 -16.696239 -16.696239 3.7365396 3.2465934 1.2251558 6.7378697 -16.696239 0 1206700 -16.69624 -16.69624 0.16022655 -0.019010271 0.18716417 0.31252576 -16.69624 0 1206800 -16.69624 -16.69624 0.00034095787 0.0065588519 0.0025642605 -0.0081002388 -16.69624 0 1206836 -16.69624 -16.69624 -4.0424725e-06 -6.7028334e-06 0.00023634766 -0.00024177224 -16.69624 0 Loop time of 0.695853 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6949564628 -16.6962397852 -16.6962397852 Force two-norm initial, final = 0.170122 8.38285e-07 Force max component initial, final = 0.15979 1.84977e-07 Final line search alpha, max atom move = 0.5 9.24883e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54493 | 0.54493 | 0.54493 | 0.0 | 78.31 Neigh | 0.043339 | 0.043339 | 0.043339 | 0.0 | 6.23 Comm | 0.027695 | 0.027695 | 0.027695 | 0.0 | 3.98 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.06 Other | | 0.07934 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206836 -16.705684 -16.705684 -81.683985 -28.756714 16.094492 -232.38973 -16.705684 0 1206900 -16.706582 -16.706582 4.1170643 -14.254017 30.701981 -4.0967719 -16.706582 0 1207000 -16.706617 -16.706617 -0.55050209 -1.2038223 1.2685122 -1.7161962 -16.706617 0 1207100 -16.706617 -16.706617 -0.12784192 -0.26396993 0.25040989 -0.36996572 -16.706617 0 1207200 -16.706617 -16.706617 -0.021301514 -0.0095324408 -0.048597002 -0.0057750992 -16.706617 0 1207300 -16.706617 -16.706617 0.00368038 0.01181568 0.0051197711 -0.0058943111 -16.706617 0 1207400 -16.706617 -16.706617 -0.0006109949 -0.0051970112 -0.0037802854 0.0071443119 -16.706617 0 1207500 -16.706617 -16.706617 -0.000405131 -0.00085572503 0.0015726081 -0.0019322761 -16.706617 0 1207560 -16.706617 -16.706617 -8.0228038e-07 6.8334422e-06 6.7811009e-06 -1.6021384e-05 -16.706617 0 Loop time of 1.44362 on 1 procs for 724 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7056838254 -16.7066174816 -16.7066174816 Force two-norm initial, final = 0.146852 1.55152e-07 Force max component initial, final = 0.13683 3.35989e-08 Final line search alpha, max atom move = 0.5 1.67994e-08 Iterations, force evaluations = 724 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1891 | 1.1891 | 1.1891 | 0.0 | 82.37 Neigh | 0.035896 | 0.035896 | 0.035896 | 0.0 | 2.49 Comm | 0.063391 | 0.063391 | 0.063391 | 0.0 | 4.39 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.01 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.06 Other | | 0.1541 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207560 -16.713316 -16.713316 -56.933317 -40.167301 28.276356 -158.909 -16.713316 0 1207600 -16.71372 -16.71372 -1.4798683 6.5206554 -9.1603744 -1.799886 -16.71372 0 1207700 -16.713751 -16.713751 1.7393578 1.9606583 1.0571381 2.200277 -16.713751 0 1207800 -16.713753 -16.713753 0.74518363 1.1284371 0.067986777 1.039127 -16.713753 0 1207900 -16.713753 -16.713753 0.29753547 0.54102585 0.60525547 -0.2536749 -16.713753 0 1208000 -16.713753 -16.713753 -0.0026346096 -0.0044773083 -0.0064450004 0.0030184799 -16.713753 0 1208100 -16.713753 -16.713753 9.019632e-06 7.6979298e-06 1.0224581e-05 9.1363856e-06 -16.713753 0 1208167 -16.713753 -16.713753 7.4722624e-07 2.1507417e-06 -1.5221774e-06 1.6131144e-06 -16.713753 0 Loop time of 1.13199 on 1 procs for 607 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 = -16.713316108 -16.7137530778 -16.7137530778 Force two-norm initial, final = 0.103871 1.83055e-09 Force max component initial, final = 0.0935246 1.26547e-09 Final line search alpha, max atom move = 1 1.26547e-09 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94442 | 0.94442 | 0.94442 | 0.0 | 83.43 Neigh | 0.011558 | 0.011558 | 0.011558 | 0.0 | 1.02 Comm | 0.042459 | 0.042459 | 0.042459 | 0.0 | 3.75 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.06 Other | | 0.1327 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 Neighbor list builds = 8 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208167 -16.716503 -16.716503 -24.457716 -51.476784 42.122315 -64.018678 -16.716503 0 1208200 -16.71657 -16.71657 5.1300451 -4.1770586 12.522759 7.0444343 -16.71657 0 1208300 -16.716574 -16.716574 0.51939012 0.41271273 0.7134283 0.43202934 -16.716574 0 1208400 -16.716574 -16.716574 0.13429957 0.23324618 0.25552152 -0.085869004 -16.716574 0 1208500 -16.716574 -16.716574 0.041011164 0.02163892 0.044624446 0.056770125 -16.716574 0 1208600 -16.716574 -16.716574 0.0011927219 0.0070025643 0.00041225356 -0.0038366523 -16.716574 0 1208700 -16.716574 -16.716574 6.8481623e-06 -1.381047e-05 2.8622256e-05 5.7327013e-06 -16.716574 0 1208800 -16.716574 -16.716574 2.9802977e-07 -9.2429007e-08 4.4862334e-07 5.3789497e-07 -16.716574 0 1208815 -16.716574 -16.716574 -2.2033002e-08 1.1730049e-07 -2.9736459e-07 1.1396509e-07 -16.716574 0 Loop time of 1.18361 on 1 procs for 648 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7165032836 -16.7165741388 -16.7165741388 Force two-norm initial, final = 0.0560807 2.01114e-10 Force max component initial, final = 0.037667 1.74914e-10 Final line search alpha, max atom move = 1 1.74914e-10 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98745 | 0.98745 | 0.98745 | 0.0 | 83.43 Neigh | 0.0080299 | 0.0080299 | 0.0080299 | 0.0 | 0.68 Comm | 0.04519 | 0.04519 | 0.04519 | 0.0 | 3.82 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.07 Other | | 0.142 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208815 -16.715077 -16.715077 10.324003 -56.32323 52.818123 34.477115 -16.715077 0 1208900 -16.715104 -16.715104 1.1720127 1.4384849 1.6904007 0.38715263 -16.715104 0 1209000 -16.715104 -16.715104 -0.16121352 -0.034584774 -0.20305489 -0.24600089 -16.715104 0 1209100 -16.715104 -16.715104 -0.10089752 -0.0089801451 -0.19748582 -0.096226598 -16.715104 0 1209200 -16.715104 -16.715104 0.00059039831 -0.0087609091 -0.0054976362 0.01602974 -16.715104 0 1209300 -16.715104 -16.715104 -0.0069943929 -0.004351338 -0.0020485786 -0.014583262 -16.715104 0 1209400 -16.715104 -16.715104 0.0016972173 0.001939559 0.0019437533 0.0012083394 -16.715104 0 1209500 -16.715104 -16.715104 -0.00048063874 -0.00089531536 -0.0014165257 0.0008699248 -16.715104 0 1209525 -16.715104 -16.715104 -2.2601064e-06 -5.3268254e-06 -5.6439208e-06 4.1904271e-06 -16.715104 0 Loop time of 1.47919 on 1 procs for 710 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7150768128 -16.7151042776 -16.7151042776 Force two-norm initial, final = 0.0504048 1.22432e-07 Force max component initial, final = 0.0331353 2.29342e-08 Final line search alpha, max atom move = 0.5 1.14671e-08 Iterations, force evaluations = 710 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2349 | 1.2349 | 1.2349 | 0.0 | 83.49 Neigh | 0.0029709 | 0.0029709 | 0.0029709 | 0.0 | 0.20 Comm | 0.059423 | 0.059423 | 0.059423 | 0.0 | 4.02 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.06 Other | | 0.1809 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63226 ave 63226 max 63226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63226 Ave neighs/atom = 545.052 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 : 1209525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209525 -16.710188 -16.710188 39.746651 -53.670917 58.090364 114.82051 -16.710188 0 1209600 -16.7104 -16.7104 -0.99162797 -0.69192676 -0.79378762 -1.4891695 -16.7104 0 1209700 -16.710401 -16.710401 -0.10847188 -0.088631189 -0.10920658 -0.12757787 -16.710401 0 1209800 -16.710401 -16.710401 -0.0056436171 -0.0080160543 -0.0026768122 -0.0062379847 -16.710401 0 1209856 -16.710401 -16.710401 0.0021352685 -0.0014366255 -0.002869731 0.010712162 -16.710401 0 Loop time of 0.576998 on 1 procs for 331 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 = -16.7101876848 -16.7104006 -16.7104006 Force two-norm initial, final = 0.0859856 6.65161e-06 Force max component initial, final = 0.0675532 6.30201e-06 Final line search alpha, max atom move = 1 6.30201e-06 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48785 | 0.48785 | 0.48785 | 0.0 | 84.55 Neigh | 0.0061917 | 0.0061917 | 0.0061917 | 0.0 | 1.07 Comm | 0.028626 | 0.028626 | 0.028626 | 0.0 | 4.96 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.06 Other | | 0.0539 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 1209856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209856 -16.716042 -16.716042 -48.049082 -9.333598 -2.0485202 -132.76513 -16.716042 0 1209900 -16.716326 -16.716326 -4.361327 -17.629646 -0.78708561 5.33275 -16.716326 0 1210000 -16.716342 -16.716342 -0.53398797 -1.571945 -1.4787756 1.4487567 -16.716342 0 1210100 -16.716343 -16.716343 0.0091756728 0.048842639 -0.3489091 0.32759348 -16.716343 0 1210200 -16.716343 -16.716343 -0.11401184 0.025004624 -0.038532989 -0.32850717 -16.716343 0 1210300 -16.716343 -16.716343 -0.0011116917 0.00063243567 0.0015884888 -0.0055559997 -16.716343 0 1210400 -16.716343 -16.716343 7.054084e-05 0.00027500954 0.000165579 -0.00022896601 -16.716343 0 1210432 -16.716343 -16.716343 1.8876838e-05 5.2518986e-05 3.7054572e-05 -3.2943044e-05 -16.716343 0 Loop time of 0.916717 on 1 procs for 576 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 = -16.716041579 -16.7163426539 -16.7163426539 Force two-norm initial, final = 0.0835741 5.68039e-08 Force max component initial, final = 0.0781246 3.08968e-08 Final line search alpha, max atom move = 1 3.08968e-08 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77481 | 0.77481 | 0.77481 | 0.0 | 84.52 Neigh | 0.011045 | 0.011045 | 0.011045 | 0.0 | 1.20 Comm | 0.03324 | 0.03324 | 0.03324 | 0.0 | 3.63 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.03 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.06 Other | | 0.09678 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 1210432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210432 -16.710253 -16.710253 50.222665 -55.048264 63.768701 141.94756 -16.710253 0 1210500 -16.710561 -16.710561 -3.3331833 -5.4681902 2.8762611 -7.4076207 -16.710561 0 1210600 -16.710567 -16.710567 0.29135255 0.20523147 0.45354588 0.21528029 -16.710567 0 1210700 -16.710567 -16.710567 -0.01964466 -0.013517482 -0.052448721 0.0070322228 -16.710567 0 1210800 -16.710567 -16.710567 -0.026858156 0.050320725 -0.14348118 0.012585984 -16.710567 0 1210900 -16.710567 -16.710567 -0.026598906 -0.020149267 -0.035274144 -0.024373306 -16.710567 0 1211000 -16.710567 -16.710567 -9.4378167e-05 -0.019021296 0.021404841 -0.0026666791 -16.710567 0 1211100 -16.710567 -16.710567 0.0025685618 0.0039622511 -0.00048771446 0.0042311486 -16.710567 0 1211200 -16.710567 -16.710567 -0.00018979093 4.2596536e-05 0.00090751515 -0.0015194845 -16.710567 0 1211300 -16.710567 -16.710567 0.00017233879 0.0017294847 -0.00026736062 -0.00094510775 -16.710567 0 1211400 -16.710567 -16.710567 4.3183975e-05 2.392644e-05 7.9145247e-05 2.6480237e-05 -16.710567 0 1211489 -16.710567 -16.710567 1.0272768e-09 -5.2015636e-09 -1.7177913e-07 1.8006252e-07 -16.710567 0 Loop time of 1.59268 on 1 procs for 1057 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 = -16.7102526586 -16.7105674664 -16.7105674664 Force two-norm initial, final = 0.102124 3.10535e-09 Force max component initial, final = 0.0835081 7.87809e-10 Final line search alpha, max atom move = 0.5 3.93905e-10 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3502 | 1.3502 | 1.3502 | 0.0 | 84.77 Neigh | 0.0095143 | 0.0095143 | 0.0095143 | 0.0 | 0.60 Comm | 0.060691 | 0.060691 | 0.060691 | 0.0 | 3.81 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.01 Modify | 0.001075 | 0.001075 | 0.001075 | 0.0 | 0.07 Other | | 0.171 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211489 -16.703564 -16.703564 60.140629 -47.123687 59.770881 167.77469 -16.703564 0 1211500 -16.703895 -16.703895 -10.033858 -20.671483 -16.647985 7.2178923 -16.703895 0 1211600 -16.703974 -16.703974 2.0735562 6.2512967 2.2248256 -2.2554536 -16.703974 0 1211700 -16.703975 -16.703975 0.30880916 0.79081613 -0.29386134 0.42947269 -16.703975 0 1211800 -16.703976 -16.703976 0.065140327 -0.17490165 0.12163504 0.24868759 -16.703976 0 1211900 -16.703976 -16.703976 -0.00061124334 -0.00030036506 -0.0060763708 0.0045430059 -16.703976 0 1212000 -16.703976 -16.703976 -1.5735393e-05 1.0137382e-05 -3.3994718e-05 -2.3348843e-05 -16.703976 0 1212100 -16.703976 -16.703976 2.2212213e-06 2.970453e-06 7.3547641e-07 2.9577345e-06 -16.703976 0 1212200 -16.703976 -16.703976 3.5439962e-07 4.6059602e-07 1.8076326e-07 4.2183957e-07 -16.703976 0 1212300 -16.703976 -16.703976 -1.6121893e-09 -2.897928e-09 -3.5807991e-09 1.6421592e-09 -16.703976 0 1212302 -16.703976 -16.703976 -5.5915855e-09 2.7596496e-08 -2.1878226e-08 -2.2493026e-08 -16.703976 0 Loop time of 1.29634 on 1 procs for 813 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 = -16.7035641125 -16.7039756058 -16.7039756058 Force two-norm initial, final = 0.114368 2.4695e-11 Force max component initial, final = 0.098725 1.62459e-11 Final line search alpha, max atom move = 1 1.62459e-11 Iterations, force evaluations = 813 1625 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0851 | 1.0851 | 1.0851 | 0.0 | 83.70 Neigh | 0.017934 | 0.017934 | 0.017934 | 0.0 | 1.38 Comm | 0.04877 | 0.04877 | 0.04877 | 0.0 | 3.76 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.02 Modify | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 0.07 Other | | 0.1434 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212302 -16.697174 -16.697174 59.087172 -39.240039 51.515118 164.98644 -16.697174 0 1212400 -16.697564 -16.697564 0.48634282 0.53742852 0.50917345 0.41242648 -16.697564 0 1212500 -16.697565 -16.697565 0.0030082467 0.020253474 -0.01049199 -0.00073674347 -16.697565 0 1212600 -16.697565 -16.697565 -0.00069785877 -0.0018140322 0.00025839025 -0.00053793435 -16.697565 0 1212670 -16.697565 -16.697565 3.1441252e-06 5.4552006e-06 3.2440794e-06 7.3309559e-07 -16.697565 0 Loop time of 0.581047 on 1 procs for 368 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 = -16.6971739006 -16.6975646082 -16.6975646082 Force two-norm initial, final = 0.110192 4.26457e-08 Force max component initial, final = 0.0971107 8.8328e-09 Final line search alpha, max atom move = 0.5 4.4164e-09 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47944 | 0.47944 | 0.47944 | 0.0 | 82.51 Neigh | 0.016714 | 0.016714 | 0.016714 | 0.0 | 2.88 Comm | 0.021973 | 0.021973 | 0.021973 | 0.0 | 3.78 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.07 Other | | 0.06243 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 1212670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212670 -16.691651 -16.691651 50.878163 -31.929561 41.513058 143.05099 -16.691651 0 1212700 -16.69193 -16.69193 -4.9357259 0.6126955 1.7005806 -17.120454 -16.69193 0 1212800 -16.691949 -16.691949 0.40563767 1.0747207 -0.48659057 0.62878288 -16.691949 0 1212900 -16.691949 -16.691949 0.25684957 -0.27844381 0.44011256 0.60887995 -16.691949 0 1213000 -16.69195 -16.69195 0.31638887 0.37473148 0.44560478 0.12883035 -16.69195 0 1213100 -16.69195 -16.69195 0.042818362 0.12036746 0.035244199 -0.027156577 -16.69195 0 1213200 -16.69195 -16.69195 0.0097641991 0.010579061 0.0020440959 0.01666944 -16.69195 0 1213300 -16.69195 -16.69195 -0.0015271745 -0.0027480902 -0.0038627466 0.0020293133 -16.69195 0 1213376 -16.69195 -16.69195 -7.9678991e-08 1.141107e-06 -1.812742e-06 4.3259799e-07 -16.69195 0 Loop time of 1.0477 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6916513715 -16.6919496517 -16.6919496517 Force two-norm initial, final = 0.0948695 3.59436e-08 Force max component initial, final = 0.0842225 6.49283e-09 Final line search alpha, max atom move = 0.5 3.24642e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88553 | 0.88553 | 0.88553 | 0.0 | 84.52 Neigh | 0.0087879 | 0.0087879 | 0.0087879 | 0.0 | 0.84 Comm | 0.03949 | 0.03949 | 0.03949 | 0.0 | 3.77 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.07 Other | | 0.113 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 1213376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213376 -16.687296 -16.687296 42.029781 -21.77135 32.492546 115.36815 -16.687296 0 1213400 -16.687471 -16.687471 -9.6460654 -3.8167762 -14.12455 -10.99687 -16.687471 0 1213500 -16.687487 -16.687487 0.2678698 0.4712775 0.19166001 0.14067187 -16.687487 0 1213600 -16.687487 -16.687487 -0.19823467 -0.070343389 -0.36050157 -0.16385906 -16.687487 0 1213700 -16.687487 -16.687487 0.031771121 -0.0041212737 0.08108163 0.018353007 -16.687487 0 1213800 -16.687487 -16.687487 -8.2888988e-05 -0.00042974327 0.00028943656 -0.00010836025 -16.687487 0 1213900 -16.687487 -16.687487 -4.8488732e-06 -1.2786101e-05 -2.6257363e-06 8.6521776e-07 -16.687487 0 1214000 -16.687487 -16.687487 -1.018982e-07 4.0529772e-09 -2.1477681e-07 -9.4970763e-08 -16.687487 0 1214100 -16.687487 -16.687487 -2.2724422e-08 -1.6892506e-08 -3.8379959e-08 -1.2900801e-08 -16.687487 0 1214162 -16.687487 -16.687487 -1.6535924e-09 -1.9466573e-09 -1.5823431e-09 -1.4317767e-09 -16.687487 0 Loop time of 1.19522 on 1 procs for 786 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 = -16.6872955159 -16.6874870639 -16.6874870639 Force two-norm initial, final = 0.0758071 1.79546e-12 Force max component initial, final = 0.0679404 1.14668e-12 Final line search alpha, max atom move = 1 1.14668e-12 Iterations, force evaluations = 786 1571 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0105 | 1.0105 | 1.0105 | 0.0 | 84.55 Neigh | 0.010028 | 0.010028 | 0.010028 | 0.0 | 0.84 Comm | 0.044834 | 0.044834 | 0.044834 | 0.0 | 3.75 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.07 Other | | 0.1288 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63114 ave 63114 max 63114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63114 Ave neighs/atom = 544.086 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214162 -16.684264 -16.684264 28.010226 -16.618731 21.040208 79.609202 -16.684264 0 1214200 -16.68435 -16.68435 0.5005383 3.039009 -3.6110845 2.0736904 -16.68435 0 1214300 -16.684357 -16.684357 -0.0064080965 -0.07689676 0.079134377 -0.021461907 -16.684357 0 1214400 -16.684357 -16.684357 -0.0019719519 -0.0045896128 -0.0014235654 9.7322585e-05 -16.684357 0 1214500 -16.684357 -16.684357 -1.0779231e-05 2.446886e-05 -9.9210665e-05 4.2404114e-05 -16.684357 0 1214600 -16.684357 -16.684357 1.5560286e-05 3.7838454e-06 0.00015564587 -0.00011274886 -16.684357 0 1214700 -16.684357 -16.684357 8.6578316e-07 2.2461789e-06 1.3870836e-06 -1.035913e-06 -16.684357 0 1214751 -16.684357 -16.684357 -4.2797335e-08 -3.1372236e-08 9.4736981e-08 -1.9175675e-07 -16.684357 0 Loop time of 0.905406 on 1 procs for 589 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 = -16.6842635549 -16.6843570545 -16.6843570545 Force two-norm initial, final = 0.0523231 1.8864e-10 Force max component initial, final = 0.0468915 1.12947e-10 Final line search alpha, max atom move = 1 1.12947e-10 Iterations, force evaluations = 589 1177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76503 | 0.76503 | 0.76503 | 0.0 | 84.50 Neigh | 0.0082507 | 0.0082507 | 0.0082507 | 0.0 | 0.91 Comm | 0.033702 | 0.033702 | 0.033702 | 0.0 | 3.72 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.07 Other | | 0.09765 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214751 -16.682621 -16.682621 14.450118 -9.1148214 10.054098 42.411079 -16.682621 0 1214800 -16.682648 -16.682648 -0.68596211 -0.29683268 1.1172578 -2.8783114 -16.682648 0 1214900 -16.682649 -16.682649 0.32118373 0.22279043 0.12044341 0.62031736 -16.682649 0 1215000 -16.682649 -16.682649 -0.026118315 -0.020627316 0.0040257981 -0.061753426 -16.682649 0 1215100 -16.682649 -16.682649 -0.0052602445 -0.024749295 -0.00074847688 0.0097170382 -16.682649 0 1215200 -16.682649 -16.682649 0.0019950836 0.00058361696 0.0017239438 0.0036776901 -16.682649 0 1215300 -16.682649 -16.682649 2.1488345e-07 -4.9276214e-05 -9.7023821e-06 5.9623246e-05 -16.682649 0 1215331 -16.682649 -16.682649 1.9672597e-05 2.4844984e-05 1.5269737e-05 1.8903068e-05 -16.682649 0 Loop time of 0.860848 on 1 procs for 580 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 = -16.6826210303 -16.6826487356 -16.6826487356 Force two-norm initial, final = 0.0278085 2.32416e-08 Force max component initial, final = 0.0249845 1.46376e-08 Final line search alpha, max atom move = 1 1.46376e-08 Iterations, force evaluations = 580 1159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73459 | 0.73459 | 0.73459 | 0.0 | 85.33 Neigh | 0.001936 | 0.001936 | 0.001936 | 0.0 | 0.22 Comm | 0.031485 | 0.031485 | 0.031485 | 0.0 | 3.66 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.06 Other | | 0.09212 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 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 : 1215331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215331 -16.682389 -16.682389 2.4141442 -1.3349343 1.7766007 6.8007662 -16.682389 0 1215400 -16.68239 -16.68239 -0.036864119 -0.11992227 -0.044333679 0.053663594 -16.68239 0 1215500 -16.68239 -16.68239 -0.004030333 -0.0065108051 -0.0035212188 -0.0020589751 -16.68239 0 1215600 -16.68239 -16.68239 -3.8417119e-06 -1.5784999e-05 -7.4422176e-07 5.0040849e-06 -16.68239 0 1215700 -16.68239 -16.68239 7.6562643e-09 2.8522474e-08 4.2601444e-09 -9.8138253e-09 -16.68239 0 1215748 -16.68239 -16.68239 5.6113723e-09 4.4137129e-09 6.793322e-09 5.6270818e-09 -16.68239 0 Loop time of 0.658158 on 1 procs for 417 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6823888489 -16.68238957 -16.68238957 Force two-norm initial, final = 0.00446662 9.68884e-12 Force max component initial, final = 0.00400665 4.00231e-12 Final line search alpha, max atom move = 1 4.00231e-12 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56083 | 0.56083 | 0.56083 | 0.0 | 85.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02412 | 0.02412 | 0.02412 | 0.0 | 3.66 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.07 Other | | 0.07266 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63058 ave 63058 max 63058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63058 Ave neighs/atom = 543.603 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 : 1215748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215748 -16.683573 -16.683573 -9.8335066 5.3225279 -5.9746722 -28.848376 -16.683573 0 1215800 -16.683585 -16.683585 0.54720687 0.49320495 -0.53557824 1.6839939 -16.683585 0 1215900 -16.683585 -16.683585 0.013887704 0.039356032 0.079903156 -0.077596076 -16.683585 0 1216000 -16.683585 -16.683585 -0.034817087 -0.049424962 -0.049517414 -0.0055088857 -16.683585 0 1216100 -16.683585 -16.683585 -0.010490382 -0.048536628 0.046386016 -0.029320533 -16.683585 0 1216140 -16.683585 -16.683585 -3.4663411e-05 9.2135573e-05 -7.1406244e-05 -0.00012471956 -16.683585 0 Loop time of 0.783513 on 1 procs for 392 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6835725995 -16.6835853854 -16.6835853854 Force two-norm initial, final = 0.01867 4.45285e-07 Force max component initial, final = 0.0169962 9.63741e-08 Final line search alpha, max atom move = 1 9.63741e-08 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6643 | 0.6643 | 0.6643 | 0.0 | 84.78 Neigh | 0.0048554 | 0.0048554 | 0.0048554 | 0.0 | 0.62 Comm | 0.0221 | 0.0221 | 0.0221 | 0.0 | 2.82 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.05 Other | | 0.09178 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63090 ave 63090 max 63090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63090 Ave neighs/atom = 543.879 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 : 1216140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216140 -16.686162 -16.686162 -22.008632 14.028183 -16.676271 -63.377809 -16.686162 0 1216200 -16.686224 -16.686224 -0.14847128 -0.57536834 0.60076354 -0.47080904 -16.686224 0 1216300 -16.686224 -16.686224 -0.083087408 -0.33291204 0.035045678 0.048604142 -16.686224 0 1216399 -16.686224 -16.686224 -0.00032319325 -0.0010871441 -0.0029818731 0.0030994375 -16.686224 0 Loop time of 0.395693 on 1 procs for 259 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 = -16.6861616246 -16.6862241984 -16.6862241984 Force two-norm initial, final = 0.0416977 2.78249e-06 Force max component initial, final = 0.0373374 1.82598e-06 Final line search alpha, max atom move = 1 1.82598e-06 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33109 | 0.33109 | 0.33109 | 0.0 | 83.67 Neigh | 0.0082257 | 0.0082257 | 0.0082257 | 0.0 | 2.08 Comm | 0.014599 | 0.014599 | 0.014599 | 0.0 | 3.69 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.01 Modify | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.06 Other | | 0.04148 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 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 : 1216399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216399 -16.690094 -16.690094 -33.679116 19.229475 -25.296153 -94.970669 -16.690094 0 1216400 -16.690102 -16.690102 17.637962 30.323183 15.490724 7.09998 -16.690102 0 1216500 -16.690236 -16.690236 1.6325581 1.7831518 0.80506663 2.3094557 -16.690236 0 1216600 -16.690237 -16.690237 0.96310358 0.18998932 1.6041053 1.0952161 -16.690237 0 1216700 -16.690238 -16.690238 0.28336905 0.32224304 0.1603784 0.36748571 -16.690238 0 1216800 -16.690238 -16.690238 0.012444346 0.054465415 -0.014968388 -0.0021639897 -16.690238 0 1216900 -16.690238 -16.690238 0.0011430467 -0.00036558543 0.0017259447 0.0020687808 -16.690238 0 1216956 -16.690238 -16.690238 4.3695815e-05 8.675797e-05 -2.9559976e-05 7.3889451e-05 -16.690238 0 Loop time of 0.848697 on 1 procs for 557 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 = -16.6900944842 -16.6902379903 -16.6902379903 Force two-norm initial, final = 0.0623481 1.60514e-07 Force max component initial, final = 0.055943 5.1094e-08 Final line search alpha, max atom move = 1 5.1094e-08 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71789 | 0.71789 | 0.71789 | 0.0 | 84.59 Neigh | 0.0066822 | 0.0066822 | 0.0066822 | 0.0 | 0.79 Comm | 0.031886 | 0.031886 | 0.031886 | 0.0 | 3.76 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.07 Other | | 0.09153 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1216956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216956 -16.695236 -16.695236 -43.308276 26.09615 -34.011056 -122.00992 -16.695236 0 1217000 -16.695472 -16.695472 -1.8269035 -1.7887681 -1.7805312 -1.9114113 -16.695472 0 1217100 -16.695479 -16.695479 -0.45098813 -0.14718382 -0.58866158 -0.61711901 -16.695479 0 1217200 -16.695479 -16.695479 -0.057519137 -0.02237208 -0.14763055 -0.0025547829 -16.695479 0 1217300 -16.695479 -16.695479 0.0038315991 0.021919572 -0.0044754145 -0.0059493605 -16.695479 0 1217400 -16.695479 -16.695479 -0.001002211 -8.7594828e-05 -0.00086756083 -0.0020514773 -16.695479 0 1217500 -16.695479 -16.695479 0.00023318181 0.00015977982 5.224224e-05 0.00048752338 -16.695479 0 1217600 -16.695479 -16.695479 -0.00019931644 -5.4179878e-05 -0.00012951129 -0.00041425816 -16.695479 0 1217662 -16.695479 -16.695479 4.6464503e-07 5.1303934e-06 -5.4947022e-06 1.7582439e-06 -16.695479 0 Loop time of 1.0587 on 1 procs for 706 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 = -16.6952363689 -16.6954787292 -16.6954787292 Force two-norm initial, final = 0.0805041 5.01313e-08 Force max component initial, final = 0.0718579 1.22802e-08 Final line search alpha, max atom move = 0.5 6.14009e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89603 | 0.89603 | 0.89603 | 0.0 | 84.64 Neigh | 0.0094631 | 0.0094631 | 0.0094631 | 0.0 | 0.89 Comm | 0.039185 | 0.039185 | 0.039185 | 0.0 | 3.70 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.001008 | 0.001008 | 0.001008 | 0.0 | 0.10 Other | | 0.1128 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63114 ave 63114 max 63114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63114 Ave neighs/atom = 544.086 Neighbor list builds = 7 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 : 1217662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217662 -16.701346 -16.701346 -50.659481 32.54312 -42.574202 -141.94736 -16.701346 0 1217700 -16.70166 -16.70166 0.66174951 17.30041 -15.874241 0.55907902 -16.70166 0 1217800 -16.70168 -16.70168 -0.50690135 -0.51743338 -1.3929711 0.38970038 -16.70168 0 1217900 -16.70168 -16.70168 -0.31497046 -0.78379795 -0.4035081 0.24239466 -16.70168 0 1218000 -16.701681 -16.701681 -0.19415512 -0.52331531 0.21222368 -0.27137373 -16.701681 0 1218100 -16.701681 -16.701681 0.0048938674 0.0059689073 0.0040240113 0.0046886835 -16.701681 0 1218200 -16.701681 -16.701681 0.00038103098 0.00014167417 0.0004758133 0.00052560546 -16.701681 0 1218300 -16.701681 -16.701681 4.304223e-05 3.1756932e-05 5.4176281e-05 4.3193477e-05 -16.701681 0 1218368 -16.701681 -16.701681 3.6032054e-10 5.7692306e-08 5.8979833e-09 -6.2509327e-08 -16.701681 0 Loop time of 1.29181 on 1 procs for 706 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7013459224 -16.7016805361 -16.7016805361 Force two-norm initial, final = 0.0944136 3.91504e-10 Force max component initial, final = 0.0835809 7.96714e-11 Final line search alpha, max atom move = 0.5 3.98357e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1188 | 1.1188 | 1.1188 | 0.0 | 86.61 Neigh | 0.0078218 | 0.0078218 | 0.0078218 | 0.0 | 0.61 Comm | 0.051612 | 0.051612 | 0.051612 | 0.0 | 4.00 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.06 Other | | 0.1127 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63090 ave 63090 max 63090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63090 Ave neighs/atom = 543.879 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 : 1218368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218368 -16.707956 -16.707956 -54.308046 39.776054 -50.252539 -152.44765 -16.707956 0 1218400 -16.708311 -16.708311 -7.0176824 -17.587654 -6.2412385 2.7758453 -16.708311 0 1218500 -16.708341 -16.708341 0.18140591 0.56387964 -1.633242 1.61358 -16.708341 0 1218600 -16.708341 -16.708341 -0.018096339 0.29575058 -0.19216381 -0.15787578 -16.708341 0 1218700 -16.708341 -16.708341 -0.012607667 0.025107681 0.070120183 -0.13305087 -16.708341 0 1218800 -16.708341 -16.708341 6.0082172e-06 0.00025643021 -0.00015396051 -8.4445048e-05 -16.708341 0 1218900 -16.708341 -16.708341 -1.1767108e-06 -4.2980771e-06 -8.9957475e-07 1.6675195e-06 -16.708341 0 1219000 -16.708341 -16.708341 2.3226861e-08 2.4590243e-08 2.2567982e-08 2.2522357e-08 -16.708341 0 1219012 -16.708341 -16.708341 2.2851747e-09 2.8454893e-09 1.0213378e-09 2.988697e-09 -16.708341 0 Loop time of 1.03979 on 1 procs for 644 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 = -16.7079560142 -16.7083411904 -16.7083411904 Force two-norm initial, final = 0.102659 4.16138e-12 Force max component initial, final = 0.0897401 1.75943e-12 Final line search alpha, max atom move = 1 1.75943e-12 Iterations, force evaluations = 644 1287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88472 | 0.88472 | 0.88472 | 0.0 | 85.09 Neigh | 0.011676 | 0.011676 | 0.011676 | 0.0 | 1.12 Comm | 0.036489 | 0.036489 | 0.036489 | 0.0 | 3.51 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.02 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.06 Other | | 0.106 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 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 : 1219012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219012 -16.714262 -16.714262 -50.707763 47.098491 -56.535615 -142.68616 -16.714262 0 1219100 -16.714603 -16.714603 -1.9590721 -3.2879345 -0.92718185 -1.6620998 -16.714603 0 1219200 -16.714605 -16.714605 0.039794653 0.013491637 0.039774224 0.066118097 -16.714605 0 1219300 -16.714605 -16.714605 0.001793675 -0.0098790376 0.0010712619 0.014188801 -16.714605 0 1219400 -16.714605 -16.714605 -0.00028530673 -0.00059653831 -0.00052820528 0.00026882341 -16.714605 0 1219481 -16.714605 -16.714605 1.2832427e-05 3.3491692e-06 -2.2943759e-05 5.809187e-05 -16.714605 0 Loop time of 0.817314 on 1 procs for 469 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 = -16.7142618629 -16.7146046336 -16.7146046336 Force two-norm initial, final = 0.0993524 5.01541e-08 Force max component initial, final = 0.0839707 3.41892e-08 Final line search alpha, max atom move = 1 3.41892e-08 Iterations, force evaluations = 469 937 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67888 | 0.67888 | 0.67888 | 0.0 | 83.06 Neigh | 0.012878 | 0.012878 | 0.012878 | 0.0 | 1.58 Comm | 0.028114 | 0.028114 | 0.028114 | 0.0 | 3.44 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.06 Other | | 0.09681 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63090 ave 63090 max 63090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63090 Ave neighs/atom = 543.879 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 : 1219481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219481 -16.719027 -16.719027 -36.635278 54.321087 -59.746126 -104.4808 -16.719027 0 1219500 -16.719197 -16.719197 3.5710194 4.5418559 1.4172904 4.7539119 -16.719197 0 1219600 -16.71922 -16.71922 -0.22453912 0.07639264 0.04453365 -0.79454364 -16.71922 0 1219700 -16.71922 -16.71922 0.034298157 0.031090824 0.042095193 0.029708454 -16.71922 0 1219800 -16.71922 -16.71922 -0.00078935923 -0.0033531848 3.6698704e-05 0.00094840835 -16.71922 0 1219900 -16.71922 -16.71922 0.00033381833 0.00076027219 3.0129982e-05 0.00021105284 -16.71922 0 1220000 -16.71922 -16.71922 3.3598278e-07 4.2521947e-06 3.2177384e-06 -6.4619847e-06 -16.71922 0 1220100 -16.71922 -16.71922 -1.2276927e-07 -1.2781586e-07 -1.15494e-07 -1.2499795e-07 -16.71922 0 1220148 -16.71922 -16.71922 -5.4267154e-09 -9.2133659e-09 -2.549581e-09 -4.5171992e-09 -16.71922 0 Loop time of 1.06501 on 1 procs for 667 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 = -16.7190273821 -16.7192198543 -16.7192198543 Force two-norm initial, final = 0.0810292 6.34448e-12 Force max component initial, final = 0.0614714 5.41849e-12 Final line search alpha, max atom move = 1 5.41849e-12 Iterations, force evaluations = 667 1333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91328 | 0.91328 | 0.91328 | 0.0 | 85.75 Neigh | 0.0086322 | 0.0086322 | 0.0086322 | 0.0 | 0.81 Comm | 0.036543 | 0.036543 | 0.036543 | 0.0 | 3.43 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.06 Other | | 0.1057 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 1220148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220148 -16.720678 -16.720678 -10.629432 59.589843 -58.154096 -33.324043 -16.720678 0 1220200 -16.720706 -16.720706 -0.92832438 0.55326911 -1.185486 -2.1527562 -16.720706 0 1220300 -16.720706 -16.720706 0.29451361 0.50441203 0.35195025 0.027178542 -16.720706 0 1220400 -16.720706 -16.720706 -0.0039217311 0.047807877 -0.002978269 -0.056594801 -16.720706 0 1220500 -16.720706 -16.720706 0.021074996 0.0028397966 0.023873806 0.036511387 -16.720706 0 1220600 -16.720706 -16.720706 -0.0017096943 -0.0040521887 -0.00066805514 -0.00040883894 -16.720706 0 1220700 -16.720706 -16.720706 2.579358e-05 2.3778787e-05 2.3434175e-05 3.0167778e-05 -16.720706 0 1220800 -16.720706 -16.720706 -6.3558244e-07 -4.7982134e-07 -6.7883495e-07 -7.4809104e-07 -16.720706 0 1220900 -16.720706 -16.720706 4.899352e-08 -9.8055661e-09 3.5723396e-08 1.2106273e-07 -16.720706 0 1220972 -16.720706 -16.720706 1.4030619e-09 -3.5965731e-09 1.6890911e-08 -9.0851518e-09 -16.720706 0 Loop time of 1.70199 on 1 procs for 824 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 = -16.720678252 -16.7207060378 -16.7207060378 Force two-norm initial, final = 0.0533383 1.71305e-11 Force max component initial, final = 0.0350535 9.93743e-12 Final line search alpha, max atom move = 1 9.93743e-12 Iterations, force evaluations = 824 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.463 | 1.463 | 1.463 | 0.0 | 85.96 Neigh | 0.0029619 | 0.0029619 | 0.0029619 | 0.0 | 0.17 Comm | 0.045811 | 0.045811 | 0.045811 | 0.0 | 2.69 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.05 Other | | 0.1891 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63114 ave 63114 max 63114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63114 Ave neighs/atom = 544.086 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220972 -16.717842 -16.717842 25.344648 61.047552 -51.585688 66.572079 -16.717842 0 1221000 -16.71791 -16.71791 0.43701319 0.64527612 -0.087803959 0.75356742 -16.71791 0 1221100 -16.717915 -16.717915 0.025069537 0.0089808047 0.029615639 0.036612169 -16.717915 0 1221200 -16.717915 -16.717915 0.0042491931 -0.0051685705 -0.0073979779 0.025314128 -16.717915 0 1221300 -16.717915 -16.717915 0.00018800913 0.00042016566 0.0001980903 -5.4228573e-05 -16.717915 0 1221400 -16.717915 -16.717915 -2.0314206e-06 -4.4986703e-08 5.4416851e-06 -1.149096e-05 -16.717915 0 1221500 -16.717915 -16.717915 -2.2277758e-07 -1.5962607e-06 1.1513695e-06 -2.2344157e-07 -16.717915 0 1221600 -16.717915 -16.717915 2.3633325e-07 5.6871664e-08 3.6321024e-08 6.1580706e-07 -16.717915 0 1221700 -16.717915 -16.717915 -5.1201175e-09 -6.5068545e-09 -8.6097562e-09 -2.437417e-10 -16.717915 0 1221743 -16.717915 -16.717915 -1.6727346e-08 -3.723965e-09 3.4793557e-08 -8.1251629e-08 -16.717915 0 Loop time of 1.57805 on 1 procs for 771 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 = -16.7178424727 -16.717914528 -16.717914528 Force two-norm initial, final = 0.0628366 5.24712e-11 Force max component initial, final = 0.0391588 4.77923e-11 Final line search alpha, max atom move = 1 4.77923e-11 Iterations, force evaluations = 771 1541 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3334 | 1.3334 | 1.3334 | 0.0 | 84.50 Neigh | 0.021026 | 0.021026 | 0.021026 | 0.0 | 1.33 Comm | 0.076971 | 0.076971 | 0.076971 | 0.0 | 4.88 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.05 Other | | 0.1456 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1221743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221743 -16.710225 -16.710225 64.405671 55.654227 -40.274967 177.83775 -16.710225 0 1221800 -16.71069 -16.71069 4.1856552 -0.064781255 3.8085031 8.8132438 -16.71069 0 1221900 -16.7107 -16.7107 -0.84624752 -0.61036277 -1.7810914 -0.14728839 -16.7107 0 1222000 -16.710701 -16.710701 -0.35901652 -0.15545201 0.33644987 -1.2580474 -16.710701 0 1222100 -16.710701 -16.710701 0.020362827 -0.0089361705 -0.002457462 0.072482115 -16.710701 0 1222200 -16.710701 -16.710701 0.0040131555 0.0017808861 0.0019342021 0.0083243783 -16.710701 0 1222300 -16.710701 -16.710701 4.0569877e-05 4.3615093e-05 3.6743877e-05 4.135066e-05 -16.710701 0 1222400 -16.710701 -16.710701 7.9376449e-06 9.6613608e-06 1.4874629e-05 -7.2305456e-07 -16.710701 0 1222500 -16.710701 -16.710701 -1.5866818e-09 -2.2500234e-08 1.9657514e-08 -1.917325e-09 -16.710701 0 1222528 -16.710701 -16.710701 2.6977666e-10 2.0475763e-09 -1.1944545e-09 -4.3791807e-11 -16.710701 0 Loop time of 1.24686 on 1 procs for 785 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7102254403 -16.7107010366 -16.7107010366 Force two-norm initial, final = 0.118854 1.51636e-12 Force max component initial, final = 0.104619 1.20483e-12 Final line search alpha, max atom move = 1 1.20483e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0457 | 1.0457 | 1.0457 | 0.0 | 83.86 Neigh | 0.019249 | 0.019249 | 0.019249 | 0.0 | 1.54 Comm | 0.04698 | 0.04698 | 0.04698 | 0.0 | 3.77 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.02 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.07 Other | | 0.1339 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 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 : 1222528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222528 -16.698982 -16.698982 98.333115 44.583914 -26.913853 277.32928 -16.698982 0 1222600 -16.700047 -16.700047 2.50299 1.4830977 3.4434941 2.5823783 -16.700047 0 1222700 -16.700066 -16.700066 -0.23332816 -0.11513547 0.37089698 -0.95574599 -16.700066 0 1222800 -16.700067 -16.700067 1.7763047e-05 -0.0013172371 -0.0020695285 0.0034400548 -16.700067 0 1222883 -16.700067 -16.700067 -0.00016170271 -0.00013447193 -0.00017506797 -0.00017556824 -16.700067 0 Loop time of 0.554205 on 1 procs for 355 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 = -16.6989823238 -16.7000665437 -16.7000665437 Force two-norm initial, final = 0.176831 3.61199e-07 Force max component initial, final = 0.163194 1.03303e-07 Final line search alpha, max atom move = 0.5 5.16513e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44949 | 0.44949 | 0.44949 | 0.0 | 81.10 Neigh | 0.027465 | 0.027465 | 0.027465 | 0.0 | 4.96 Comm | 0.020928 | 0.020928 | 0.020928 | 0.0 | 3.78 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.06 Other | | 0.05593 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63202 ave 63202 max 63202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63202 Ave neighs/atom = 544.845 Neighbor list builds = 25 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 : 1222883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222883 -16.686017 -16.686017 119.26929 29.251823 -15.389379 343.94542 -16.686017 0 1222900 -16.687365 -16.687365 -8.6654729 -20.746834 -32.296463 27.046878 -16.687365 0 1223000 -16.687586 -16.687586 -0.042488313 -5.6458688 7.5226972 -2.0042933 -16.687586 0 1223100 -16.687588 -16.687588 -0.2351892 0.081846273 -0.36592778 -0.42148609 -16.687588 0 1223200 -16.687588 -16.687588 -0.13738799 0.14631195 -0.081061761 -0.47741415 -16.687588 0 1223300 -16.687588 -16.687588 0.0031074469 0.0084214558 -0.00038001537 0.0012809003 -16.687588 0 1223400 -16.687588 -16.687588 -1.3722504e-06 5.5742417e-07 -5.2631565e-07 -4.1478598e-06 -16.687588 0 1223479 -16.687588 -16.687588 -2.7313402e-07 1.6712124e-06 -4.191495e-07 -2.0714649e-06 -16.687588 0 Loop time of 0.929159 on 1 procs for 596 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 = -16.6860173381 -16.6875876598 -16.6875876598 Force two-norm initial, final = 0.216454 1.60417e-09 Force max component initial, final = 0.202482 1.21936e-09 Final line search alpha, max atom move = 1 1.21936e-09 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76523 | 0.76523 | 0.76523 | 0.0 | 82.36 Neigh | 0.030832 | 0.030832 | 0.030832 | 0.0 | 3.32 Comm | 0.034698 | 0.034698 | 0.034698 | 0.0 | 3.73 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.07 Other | | 0.09761 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 Neighbor list builds = 27 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1223479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223479 -16.672919 -16.672919 124.28764 12.684059 -7.0578813 367.23673 -16.672919 0 1223500 -16.674504 -16.674504 4.5130138 3.66792 18.4214 -8.5502784 -16.674504 0 1223600 -16.674667 -16.674667 0.29415926 1.940564 -0.42004942 -0.63803681 -16.674667 0 1223700 -16.674667 -16.674667 0.013768651 0.097842663 -0.054291587 -0.0022451233 -16.674667 0 1223786 -16.674667 -16.674667 -0.00010050007 4.6767055e-05 -8.0654496e-05 -0.00026761276 -16.674667 0 Loop time of 0.526453 on 1 procs for 307 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 = -16.6729193322 -16.6746673046 -16.6746673046 Force two-norm initial, final = 0.230206 3.00624e-07 Force max component initial, final = 0.21631 1.57617e-07 Final line search alpha, max atom move = 1 1.57617e-07 Iterations, force evaluations = 307 613 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41154 | 0.41154 | 0.41154 | 0.0 | 78.17 Neigh | 0.03973 | 0.03973 | 0.03973 | 0.0 | 7.55 Comm | 0.020349 | 0.020349 | 0.020349 | 0.0 | 3.87 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.07 Other | | 0.05439 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62978 ave 62978 max 62978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62978 Ave neighs/atom = 542.914 Neighbor list builds = 37 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 : 1223786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223786 -16.660636 -16.660636 119.9163 0.017775825 -2.0932207 361.82433 -16.660636 0 1223800 -16.66206 -16.66206 -29.119282 -14.502435 -20.476637 -52.378773 -16.66206 0 1223900 -16.6623 -16.6623 -0.4457875 1.3792083 -0.59465365 -2.1219171 -16.6623 0 1224000 -16.662301 -16.662301 -1.5330783 -0.55537569 -2.8493293 -1.1945298 -16.662301 0 1224100 -16.662301 -16.662301 -0.0069663167 -0.013345396 -0.021407608 0.013854054 -16.662301 0 1224200 -16.662301 -16.662301 0.0013802822 0.0035613395 -0.001155045 0.001734552 -16.662301 0 1224300 -16.662301 -16.662301 1.2535228e-05 -0.00028089907 0.00017889175 0.000139613 -16.662301 0 1224400 -16.662301 -16.662301 7.1938031e-07 9.1470915e-07 2.4428142e-05 -2.318471e-05 -16.662301 0 1224500 -16.662301 -16.662301 -4.7262079e-09 -8.7370237e-06 8.3893782e-06 3.3346688e-07 -16.662301 0 1224600 -16.662301 -16.662301 -5.3163381e-08 -1.7273942e-07 -1.0888251e-08 2.4137532e-08 -16.662301 0 1224624 -16.662301 -16.662301 3.500457e-07 4.6920228e-07 3.745298e-07 2.0640504e-07 -16.662301 0 Loop time of 1.30726 on 1 procs for 838 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 = -16.6606356027 -16.6623014944 -16.6623014944 Force two-norm initial, final = 0.226409 3.75997e-10 Force max component initial, final = 0.213246 2.76726e-10 Final line search alpha, max atom move = 1 2.76726e-10 Iterations, force evaluations = 838 1673 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0896 | 1.0896 | 1.0896 | 0.0 | 83.35 Neigh | 0.02628 | 0.02628 | 0.02628 | 0.0 | 2.01 Comm | 0.05093 | 0.05093 | 0.05093 | 0.0 | 3.90 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.02 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.06 Other | | 0.1393 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 Neighbor list builds = 23 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224624 -16.649594 -16.649594 110.41182 -7.190756 0.14954771 338.27666 -16.649594 0 1224700 -16.651021 -16.651021 -10.734129 0.38373307 -11.020592 -21.565529 -16.651021 0 1224800 -16.651032 -16.651032 0.019022558 -0.065019139 0.038306425 0.083780387 -16.651032 0 1224900 -16.651032 -16.651032 0.018583198 0.14058809 -0.10031682 0.015478325 -16.651032 0 1225000 -16.651032 -16.651032 -0.00047199762 0.0048085981 0.032059136 -0.038283727 -16.651032 0 1225100 -16.651032 -16.651032 -0.0049896898 -0.0021331793 -0.0083199449 -0.0045159452 -16.651032 0 1225200 -16.651032 -16.651032 -0.00020369215 0.00042621524 -0.00073319457 -0.00030409713 -16.651032 0 1225283 -16.651032 -16.651032 -0.00086392084 -0.00057984021 -0.00074814541 -0.0012637769 -16.651032 0 Loop time of 1.00609 on 1 procs for 659 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 = -16.6495937662 -16.6510321743 -16.6510321743 Force two-norm initial, final = 0.211418 9.39138e-07 Force max component initial, final = 0.199485 7.45238e-07 Final line search alpha, max atom move = 1 7.45238e-07 Iterations, force evaluations = 659 1317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8443 | 0.8443 | 0.8443 | 0.0 | 83.92 Neigh | 0.017213 | 0.017213 | 0.017213 | 0.0 | 1.71 Comm | 0.037258 | 0.037258 | 0.037258 | 0.0 | 3.70 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.06 Other | | 0.1065 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62882 ave 62882 max 62882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62882 Ave neighs/atom = 542.086 Neighbor list builds = 17 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225283 -16.639956 -16.639956 98.845483 -11.016351 1.777165 305.77563 -16.639956 0 1225300 -16.640961 -16.640961 54.629362 35.657637 95.452479 32.77797 -16.640961 0 1225400 -16.641117 -16.641117 0.63008964 3.9858065 -0.29191534 -1.8036223 -16.641117 0 1225500 -16.641118 -16.641118 0.014841801 0.019441962 0.024218205 0.00086523593 -16.641118 0 1225600 -16.641118 -16.641118 0.00060054983 0.00060206092 0.00043435678 0.00076523178 -16.641118 0 1225645 -16.641118 -16.641118 5.0582695e-08 8.079584e-07 -1.219583e-07 -5.3425201e-07 -16.641118 0 Loop time of 0.571922 on 1 procs for 362 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 = -16.6399557098 -16.6411175946 -16.6411175946 Force two-norm initial, final = 0.190826 1.92117e-08 Force max component initial, final = 0.180421 5.35155e-09 Final line search alpha, max atom move = 0.5 2.67577e-09 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46418 | 0.46418 | 0.46418 | 0.0 | 81.16 Neigh | 0.026744 | 0.026744 | 0.026744 | 0.0 | 4.68 Comm | 0.022038 | 0.022038 | 0.022038 | 0.0 | 3.85 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.06 Other | | 0.0585 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 23 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 : 1225645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225645 -16.631767 -16.631767 83.804408 -14.511161 2.9371561 262.98723 -16.631767 0 1225700 -16.63262 -16.63262 -2.4597691 11.536729 0.34064403 -19.25668 -16.63262 0 1225800 -16.632638 -16.632638 1.3217075 1.0554882 0.74013154 2.1695028 -16.632638 0 1225900 -16.632639 -16.632639 -0.12090645 -0.63070752 -0.18727505 0.45526322 -16.632639 0 1226000 -16.632639 -16.632639 0.15113589 0.14070136 0.13855372 0.17415261 -16.632639 0 1226100 -16.632639 -16.632639 0.0012026292 0.00083961492 0.0016663879 0.0011018848 -16.632639 0 1226200 -16.632639 -16.632639 -5.7674239e-07 3.2403475e-06 -4.5836392e-06 -3.8693548e-07 -16.632639 0 1226300 -16.632639 -16.632639 -1.0476797e-08 -4.6004459e-09 -9.8555117e-09 -1.6974432e-08 -16.632639 0 1226400 -16.632639 -16.632639 3.4895936e-10 1.0670988e-09 -1.8110357e-09 1.7908149e-09 -16.632639 0 1226429 -16.632639 -16.632639 -7.7244365e-10 -1.2712071e-09 1.1538945e-09 -2.2000184e-09 -16.632639 0 Loop time of 1.31517 on 1 procs for 784 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 = -16.6317669806 -16.6326392017 -16.6326392017 Force two-norm initial, final = 0.16424 1.79683e-12 Force max component initial, final = 0.155255 1.29878e-12 Final line search alpha, max atom move = 1 1.29878e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1033 | 1.1033 | 1.1033 | 0.0 | 83.89 Neigh | 0.016469 | 0.016469 | 0.016469 | 0.0 | 1.25 Comm | 0.062042 | 0.062042 | 0.062042 | 0.0 | 4.72 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.07 Other | | 0.1323 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 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 : 1226429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226429 -16.624951 -16.624951 69.507726 -15.507578 3.1843037 220.84645 -16.624951 0 1226500 -16.625566 -16.625566 1.5383435 3.4310412 -2.8893764 4.0733658 -16.625566 0 1226600 -16.625572 -16.625572 -0.07387988 -0.024340131 0.20110833 -0.39840784 -16.625572 0 1226700 -16.625572 -16.625572 0.030745963 0.018568039 0.028674417 0.044995433 -16.625572 0 1226800 -16.625572 -16.625572 2.3883799e-05 0.010648194 0.013674121 -0.024250663 -16.625572 0 1226900 -16.625572 -16.625572 0.0008033043 0.0013128638 0.00089584329 0.00020120583 -16.625572 0 1227000 -16.625572 -16.625572 2.3082114e-05 0.00010910005 -5.5660325e-05 1.5806622e-05 -16.625572 0 1227100 -16.625572 -16.625572 9.769782e-06 7.8511007e-06 6.0734621e-06 1.5384783e-05 -16.625572 0 1227153 -16.625572 -16.625572 8.3489831e-08 2.9719911e-07 2.6356306e-08 -7.3085922e-08 -16.625572 0 Loop time of 1.08071 on 1 procs for 724 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 = -16.6249509995 -16.6255722813 -16.6255722813 Force two-norm initial, final = 0.137958 1.60386e-09 Force max component initial, final = 0.130437 3.14357e-10 Final line search alpha, max atom move = 0.5 1.57178e-10 Iterations, force evaluations = 724 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91157 | 0.91157 | 0.91157 | 0.0 | 84.35 Neigh | 0.011638 | 0.011638 | 0.011638 | 0.0 | 1.08 Comm | 0.040031 | 0.040031 | 0.040031 | 0.0 | 3.70 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.07 Other | | 0.1166 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 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 : 1227153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227153 -16.619452 -16.619452 56.33914 -13.66228 2.9488728 179.73083 -16.619452 0 1227200 -16.619856 -16.619856 2.3757965 11.251565 -17.353809 13.229633 -16.619856 0 1227300 -16.619868 -16.619868 -0.064230146 -0.085049322 -0.054322254 -0.053318862 -16.619868 0 1227400 -16.619868 -16.619868 0.00099253869 0.0094292087 -0.011972071 0.0055204783 -16.619868 0 1227444 -16.619868 -16.619868 0.00053649648 0.0005932694 0.00096656694 4.9653084e-05 -16.619868 0 Loop time of 0.592796 on 1 procs for 291 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 = -16.6194521827 -16.6198678797 -16.6198678797 Force two-norm initial, final = 0.11222 2.11308e-06 Force max component initial, final = 0.106195 5.71273e-07 Final line search alpha, max atom move = 1 5.71273e-07 Iterations, force evaluations = 291 581 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49085 | 0.49085 | 0.49085 | 0.0 | 82.80 Neigh | 0.0083601 | 0.0083601 | 0.0083601 | 0.0 | 1.41 Comm | 0.017688 | 0.017688 | 0.017688 | 0.0 | 2.98 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.0012927 | 0.0012927 | 0.0012927 | 0.0 | 0.22 Other | | 0.07452 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62898 ave 62898 max 62898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62898 Ave neighs/atom = 542.224 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227444 -16.615213 -16.615213 41.246072 -13.8559 0.70860948 136.88551 -16.615213 0 1227500 -16.615457 -16.615457 0.63855518 4.4097734 -9.7976775 7.3035696 -16.615457 0 1227600 -16.615462 -16.615462 0.20378761 -0.081221786 0.113873 0.57871161 -16.615462 0 1227700 -16.615462 -16.615462 -0.076599656 -0.16764778 -0.04073522 -0.021415969 -16.615462 0 1227800 -16.615462 -16.615462 -9.9987529e-05 0.0005423716 -0.00076870612 -7.362806e-05 -16.615462 0 1227809 -16.615462 -16.615462 -0.00023128971 -0.00015975713 -0.00028929984 -0.00024481217 -16.615462 0 Loop time of 1.27993 on 1 procs for 365 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 = -16.615213461 -16.6154616485 -16.6154616485 Force two-norm initial, final = 0.0856917 9.07604e-07 Force max component initial, final = 0.0809068 1.7811e-07 Final line search alpha, max atom move = 0.5 8.90551e-08 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0734 | 1.0734 | 1.0734 | 0.0 | 83.86 Neigh | 0.023359 | 0.023359 | 0.023359 | 0.0 | 1.83 Comm | 0.052297 | 0.052297 | 0.052297 | 0.0 | 4.09 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.04 Other | | 0.1303 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 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 : 1227809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227809 -16.612174 -16.612174 30.463237 -8.6181982 1.043555 98.964354 -16.612174 0 1227900 -16.612304 -16.612304 -0.12379246 -0.23963327 -0.14399676 0.01225266 -16.612304 0 1228000 -16.612304 -16.612304 -0.011383806 -0.037800228 -0.050112585 0.053761396 -16.612304 0 1228100 -16.612304 -16.612304 -0.0033503444 -0.033005158 -0.012585937 0.035540062 -16.612304 0 1228200 -16.612304 -16.612304 0.0011170002 -0.0079806878 -0.0054491504 0.016780839 -16.612304 0 1228300 -16.612304 -16.612304 -0.000959895 0.0017978634 0.00072244694 -0.0053999953 -16.612304 0 1228400 -16.612304 -16.612304 0.00036323635 -9.2389281e-05 6.2198978e-05 0.0011198994 -16.612304 0 1228500 -16.612304 -16.612304 -4.2200606e-05 7.7858271e-06 -2.0026147e-05 -0.0001143615 -16.612304 0 1228515 -16.612304 -16.612304 2.2168431e-08 -4.6045898e-06 6.3035662e-07 4.0407384e-06 -16.612304 0 Loop time of 1.35547 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 = -16.6121743614 -16.6123044398 -16.6123044398 Force two-norm initial, final = 0.0618145 9.93326e-09 Force max component initial, final = 0.0585082 2.72281e-09 Final line search alpha, max atom move = 0.5 1.3614e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1355 | 1.1355 | 1.1355 | 0.0 | 83.77 Neigh | 0.0074821 | 0.0074821 | 0.0074821 | 0.0 | 0.55 Comm | 0.050504 | 0.050504 | 0.050504 | 0.0 | 3.73 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.07 Other | | 0.1609 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 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 : 1228515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228515 -16.610289 -16.610289 18.676368 -6.2188631 1.0126635 61.235304 -16.610289 0 1228600 -16.61034 -16.61034 0.03967862 0.61027406 -0.21978762 -0.27145058 -16.61034 0 1228700 -16.61034 -16.61034 -0.027827756 -0.035009586 -0.016182988 -0.032290694 -16.61034 0 1228800 -16.61034 -16.61034 -0.00011853422 -0.0012690092 0.00018512545 0.0007282811 -16.61034 0 1228833 -16.61034 -16.61034 0.00028992169 0.00032871121 0.00034314293 0.00019791093 -16.61034 0 Loop time of 0.582181 on 1 procs for 318 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 = -16.6102893764 -16.6103398858 -16.6103398858 Force two-norm initial, final = 0.0382788 3.06115e-07 Force max component initial, final = 0.0362094 2.02928e-07 Final line search alpha, max atom move = 1 2.02928e-07 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4847 | 0.4847 | 0.4847 | 0.0 | 83.26 Neigh | 0.008131 | 0.008131 | 0.008131 | 0.0 | 1.40 Comm | 0.021914 | 0.021914 | 0.021914 | 0.0 | 3.76 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.07 Other | | 0.06695 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 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 : 1228833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228833 -16.609538 -16.609538 7.5648717 -1.9808127 0.77586145 23.899566 -16.609538 0 1228900 -16.609546 -16.609546 0.0095908274 0.11535609 -0.52000222 0.43341861 -16.609546 0 1229000 -16.609546 -16.609546 -0.45669029 -0.53645903 -0.44323831 -0.39037354 -16.609546 0 1229100 -16.609547 -16.609547 0.05507028 0.060842704 0.090207107 0.01416103 -16.609547 0 1229200 -16.609547 -16.609547 0.03287666 0.037463999 0.050285342 0.01088064 -16.609547 0 1229300 -16.609547 -16.609547 0.012120783 0.01313605 0.01657784 0.0066484605 -16.609547 0 1229327 -16.609547 -16.609547 0.0040117838 0.0014088843 0.0002123565 0.010414111 -16.609547 0 Loop time of 0.987894 on 1 procs for 494 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 = -16.6095383823 -16.6095465337 -16.6095465337 Force two-norm initial, final = 0.0149609 6.7368e-06 Force max component initial, final = 0.0141339 6.15879e-06 Final line search alpha, max atom move = 1 6.15879e-06 Iterations, force evaluations = 494 987 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82084 | 0.82084 | 0.82084 | 0.0 | 83.09 Neigh | 0.00301 | 0.00301 | 0.00301 | 0.0 | 0.30 Comm | 0.054627 | 0.054627 | 0.054627 | 0.0 | 5.53 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.06 Other | | 0.1086 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 1229327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229327 -16.609915 -16.609915 -2.2767657 2.6235298 0.2460798 -9.6999068 -16.609915 0 1229400 -16.609916 -16.609916 -0.073383923 -0.16776086 -0.082539149 0.030148245 -16.609916 0 1229500 -16.609916 -16.609916 -0.0026797133 -0.0012394814 -0.00061236844 -0.0061872901 -16.609916 0 1229600 -16.609916 -16.609916 0.0004941972 0.010311325 -0.0017122071 -0.0071165265 -16.609916 0 1229686 -16.609916 -16.609916 -2.2704758e-07 -2.0329417e-05 2.1247015e-05 -1.5987413e-06 -16.609916 0 Loop time of 0.729938 on 1 procs for 359 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 = -16.6099146782 -16.6099162106 -16.6099162106 Force two-norm initial, final = 0.00629918 1.60983e-07 Force max component initial, final = 0.00573668 3.09432e-08 Final line search alpha, max atom move = 0.5 1.54716e-08 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61309 | 0.61309 | 0.61309 | 0.0 | 83.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025047 | 0.025047 | 0.025047 | 0.0 | 3.43 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.06 Other | | 0.09126 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 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 : 1229686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229686 -16.611414 -16.611414 -14.58003 3.3500175 -1.261141 -45.828966 -16.611414 0 1229700 -16.611439 -16.611439 1.7635659 0.36771286 -5.2437393 10.166724 -16.611439 0 1229800 -16.611444 -16.611444 -0.002869533 -0.19514175 0.3664021 -0.17986895 -16.611444 0 1229900 -16.611444 -16.611444 -0.12390273 -0.15394058 -0.1608803 -0.0568873 -16.611444 0 1230000 -16.611444 -16.611444 0.023878716 0.048882388 -0.0012173672 0.023971126 -16.611444 0 1230100 -16.611444 -16.611444 0.0017463372 0.0027294926 0.0024072515 0.00010226744 -16.611444 0 1230200 -16.611444 -16.611444 -2.3196338e-07 -2.0095795e-07 -2.8095474e-07 -2.1397746e-07 -16.611444 0 1230298 -16.611444 -16.611444 9.9458749e-10 2.8007446e-09 7.7158571e-10 -5.8856784e-10 -16.611444 0 Loop time of 1.22092 on 1 procs for 612 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6114143349 -16.6114441323 -16.6114441323 Force two-norm initial, final = 0.0285839 1.96349e-12 Force max component initial, final = 0.0271035 1.65621e-12 Final line search alpha, max atom move = 1 1.65621e-12 Iterations, force evaluations = 612 1223 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0289 | 1.0289 | 1.0289 | 0.0 | 84.27 Neigh | 0.0051711 | 0.0051711 | 0.0051711 | 0.0 | 0.42 Comm | 0.042025 | 0.042025 | 0.042025 | 0.0 | 3.44 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.06 Other | | 0.1439 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230298 -16.614058 -16.614058 -24.434544 7.5628408 -1.2420557 -79.624417 -16.614058 0 1230300 -16.614064 -16.614064 -16.129539 -25.01647 -23.019839 -0.35230694 -16.614064 0 1230400 -16.614148 -16.614148 0.36545234 -0.68000695 -2.9795909 4.7559549 -16.614148 0 1230500 -16.61415 -16.61415 0.3110969 -0.8215065 0.77911104 0.97568616 -16.61415 0 1230600 -16.61415 -16.61415 -0.0654255 -0.10271054 -0.21521154 0.12164558 -16.61415 0 1230700 -16.61415 -16.61415 -0.0051429557 -0.035039265 -0.0372367 0.056847098 -16.61415 0 1230800 -16.61415 -16.61415 2.3593288e-05 4.8267648e-05 4.7238212e-06 1.7788395e-05 -16.61415 0 1230900 -16.61415 -16.61415 8.7670358e-08 -8.6895496e-06 -3.5067324e-06 1.2459293e-05 -16.61415 0 1231000 -16.61415 -16.61415 -1.1553845e-06 -2.7361865e-06 -5.1346404e-07 -2.1650298e-07 -16.61415 0 1231011 -16.61415 -16.61415 -2.8699156e-07 -2.9231437e-07 -2.8053819e-07 -2.8812212e-07 -16.61415 0 Loop time of 1.33357 on 1 procs for 713 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 = -16.614057885 -16.6141496751 -16.6141496751 Force two-norm initial, final = 0.0497418 6.75438e-10 Force max component initial, final = 0.0470859 1.7283e-10 Final line search alpha, max atom move = 0.5 8.64148e-11 Iterations, force evaluations = 713 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1135 | 1.1135 | 1.1135 | 0.0 | 83.50 Neigh | 0.011937 | 0.011937 | 0.011937 | 0.0 | 0.90 Comm | 0.050249 | 0.050249 | 0.050249 | 0.0 | 3.77 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.02 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.06 Other | | 0.1567 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 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 : 1231011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231011 -16.617889 -16.617889 -34.700786 9.3672053 -0.75905264 -112.71051 -16.617889 0 1231100 -16.618073 -16.618073 1.2571582 3.1238631 -6.3620351 7.0096466 -16.618073 0 1231200 -16.618077 -16.618077 0.024895561 -0.93551599 -0.036000255 1.0462029 -16.618077 0 1231300 -16.618077 -16.618077 0.21081564 -0.14882604 0.21995988 0.56131308 -16.618077 0 1231400 -16.618077 -16.618077 -0.095627716 -0.010978629 -0.021694608 -0.25420991 -16.618077 0 1231500 -16.618077 -16.618077 3.655565e-05 0.00028145722 -0.00022762472 5.5834451e-05 -16.618077 0 1231502 -16.618077 -16.618077 -0.0030773366 -0.0034926685 0.00049890377 -0.006238245 -16.618077 0 Loop time of 0.964312 on 1 procs for 491 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6178885844 -16.6180767826 -16.6180767826 Force two-norm initial, final = 0.0703683 4.42211e-06 Force max component initial, final = 0.0666405 3.68838e-06 Final line search alpha, max atom move = 1 3.68838e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76646 | 0.76646 | 0.76646 | 0.0 | 79.48 Neigh | 0.026521 | 0.026521 | 0.026521 | 0.0 | 2.75 Comm | 0.034956 | 0.034956 | 0.034956 | 0.0 | 3.62 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.06 Other | | 0.1357 | | | 14.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 20 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 : 1231502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231502 -16.622959 -16.622959 -45.425071 11.449135 -2.5770866 -145.14726 -16.622959 0 1231600 -16.62328 -16.62328 -1.1178077 -0.49291529 -2.4374049 -0.42310284 -16.62328 0 1231700 -16.62328 -16.62328 -0.013330865 -0.011711263 -0.016161868 -0.012119463 -16.62328 0 1231800 -16.62328 -16.62328 -0.00086320543 0.0017908435 -0.0043549323 -2.5527444e-05 -16.62328 0 1231853 -16.62328 -16.62328 0.00041869883 0.00034024827 0.00050126369 0.00041458453 -16.62328 0 Loop time of 0.732271 on 1 procs for 351 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 = -16.62295903 -16.6232800206 -16.6232800206 Force two-norm initial, final = 0.0906531 6.2012e-07 Force max component initial, final = 0.085799 2.96224e-07 Final line search alpha, max atom move = 1 2.96224e-07 Iterations, force evaluations = 351 701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60412 | 0.60412 | 0.60412 | 0.0 | 82.50 Neigh | 0.038213 | 0.038213 | 0.038213 | 0.0 | 5.22 Comm | 0.031578 | 0.031578 | 0.031578 | 0.0 | 4.31 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.06 Other | | 0.05785 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62867 ave 62867 max 62867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62867 Ave neighs/atom = 541.957 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 : 1231853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231853 -16.629334 -16.629334 -55.712147 12.486103 -2.5427419 -177.0798 -16.629334 0 1231900 -16.629798 -16.629798 3.3064534 10.627222 -0.28681609 -0.42104601 -16.629798 0 1232000 -16.629821 -16.629821 0.33617741 -0.48754375 1.2250187 0.27105725 -16.629821 0 1232100 -16.629821 -16.629821 -0.86824682 -1.1124208 -1.4996695 0.0073499009 -16.629821 0 1232200 -16.629821 -16.629821 0.013653542 0.071936045 -0.012692965 -0.018282455 -16.629821 0 1232300 -16.629821 -16.629821 0.00061658745 -4.5107208e-06 0.0010431156 0.00081115746 -16.629821 0 1232332 -16.629821 -16.629821 -0.00032931085 0.00089311952 0.00049392282 -0.0023749749 -16.629821 0 Loop time of 0.751864 on 1 procs for 479 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6293342816 -16.629821396 -16.629821396 Force two-norm initial, final = 0.110581 1.54458e-06 Force max component initial, final = 0.104643 1.40346e-06 Final line search alpha, max atom move = 1 1.40346e-06 Iterations, force evaluations = 479 957 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62053 | 0.62053 | 0.62053 | 0.0 | 82.53 Neigh | 0.021688 | 0.021688 | 0.021688 | 0.0 | 2.88 Comm | 0.028957 | 0.028957 | 0.028957 | 0.0 | 3.85 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.07 Other | | 0.08006 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62899 ave 62899 max 62899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62899 Ave neighs/atom = 542.233 Neighbor list builds = 21 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 : 1232332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232332 -16.637066 -16.637066 -66.593767 11.923154 -2.5977802 -209.10667 -16.637066 0 1232400 -16.637748 -16.637748 10.466923 16.38837 11.143635 3.8687645 -16.637748 0 1232500 -16.637756 -16.637756 0.2267264 0.81669545 -0.47252784 0.3360116 -16.637756 0 1232600 -16.637756 -16.637756 -0.0059411573 -0.021458247 0.01397825 -0.010343475 -16.637756 0 1232700 -16.637756 -16.637756 -0.00080200082 0.0012857362 0.00063813862 -0.0043298773 -16.637756 0 1232800 -16.637756 -16.637756 -1.6519111e-05 -2.5255134e-05 -1.9502018e-05 -4.8001809e-06 -16.637756 0 1232900 -16.637756 -16.637756 -2.9151898e-08 -5.4622887e-08 -7.0058594e-08 3.7225787e-08 -16.637756 0 1232940 -16.637756 -16.637756 1.5915476e-10 -3.00829e-10 3.2122813e-11 7.4617048e-10 -16.637756 0 Loop time of 0.952344 on 1 procs for 608 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6370656206 -16.6377555831 -16.6377555831 Force two-norm initial, final = 0.130483 8.70025e-13 Force max component initial, final = 0.123523 4.40778e-13 Final line search alpha, max atom move = 1 4.40778e-13 Iterations, force evaluations = 608 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79098 | 0.79098 | 0.79098 | 0.0 | 83.06 Neigh | 0.02223 | 0.02223 | 0.02223 | 0.0 | 2.33 Comm | 0.035844 | 0.035844 | 0.035844 | 0.0 | 3.76 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.07 Other | | 0.1025 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62891 ave 62891 max 62891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62891 Ave neighs/atom = 542.164 Neighbor list builds = 21 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 : 1232940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232940 -16.646193 -16.646193 -77.194058 10.332671 -3.3214204 -238.59342 -16.646193 0 1233000 -16.647088 -16.647088 2.7657722 2.9267211 2.9323357 2.4382599 -16.647088 0 1233100 -16.647112 -16.647112 0.02989881 0.31185485 -0.46551348 0.24335506 -16.647112 0 1233200 -16.647112 -16.647112 0.0088115102 -0.07582435 0.0034395317 0.098819349 -16.647112 0 1233300 -16.647112 -16.647112 -0.00052318 0.0065390549 -0.0082069814 9.8386534e-05 -16.647112 0 1233400 -16.647112 -16.647112 -0.00010416359 -0.00011170625 -0.00012258998 -7.8194557e-05 -16.647112 0 1233411 -16.647112 -16.647112 2.8512774e-06 2.7385297e-06 1.1267369e-06 4.6885656e-06 -16.647112 0 Loop time of 0.774208 on 1 procs for 471 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 = -16.646193314 -16.6471123656 -16.6471123656 Force two-norm initial, final = 0.148882 5.76648e-09 Force max component initial, final = 0.14088 2.76843e-09 Final line search alpha, max atom move = 1 2.76843e-09 Iterations, force evaluations = 471 941 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6421 | 0.6421 | 0.6421 | 0.0 | 82.94 Neigh | 0.020151 | 0.020151 | 0.020151 | 0.0 | 2.60 Comm | 0.028885 | 0.028885 | 0.028885 | 0.0 | 3.73 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.06 Other | | 0.08243 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62963 ave 62963 max 62963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62963 Ave neighs/atom = 542.784 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 : 1233411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233411 -16.656712 -16.656712 -86.636635 7.3689464 -1.1579703 -266.12088 -16.656712 0 1233500 -16.65786 -16.65786 -1.9862074 -8.8229345 -4.6587712 7.5230836 -16.65786 0 1233600 -16.657869 -16.657869 -0.9133486 -1.5684506 -0.98373401 -0.18786118 -16.657869 0 1233700 -16.657869 -16.657869 0.17302082 0.29272292 0.35857559 -0.13223603 -16.657869 0 1233800 -16.657869 -16.657869 0.0014751163 0.016495884 0.056727505 -0.06879804 -16.657869 0 1233820 -16.657869 -16.657869 -0.00044339117 -0.00017641895 -0.00043211386 -0.00072164071 -16.657869 0 Loop time of 0.691409 on 1 procs for 409 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6567115326 -16.657869453 -16.657869453 Force two-norm initial, final = 0.165986 2.50643e-06 Force max component initial, final = 0.157055 4.82669e-07 Final line search alpha, max atom move = 0.5 2.41335e-07 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57807 | 0.57807 | 0.57807 | 0.0 | 83.61 Neigh | 0.019392 | 0.019392 | 0.019392 | 0.0 | 2.80 Comm | 0.024545 | 0.024545 | 0.024545 | 0.0 | 3.55 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.06 Other | | 0.06889 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 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 : 1233820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233820 -16.66848 -16.66848 -93.985465 2.2775167 0.18202683 -284.41594 -16.66848 0 1233900 -16.66983 -16.66983 -9.6031822 -12.512593 -4.5950041 -11.701949 -16.66983 0 1234000 -16.669848 -16.669848 -1.4188402 -1.478634 -0.0091362035 -2.7687505 -16.669848 0 1234100 -16.669848 -16.669848 -0.0026308525 -0.014110018 0.0082923984 -0.002074938 -16.669848 0 1234200 -16.669848 -16.669848 -0.007101654 0.0052128812 -0.017078214 -0.0094396288 -16.669848 0 1234225 -16.669848 -16.669848 0.001265514 0.0037799468 -0.0074336708 0.0074502661 -16.669848 0 Loop time of 0.70055 on 1 procs for 405 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 = -16.6684798 -16.6698480155 -16.6698480155 Force two-norm initial, final = 0.177606 6.95178e-06 Force max component initial, final = 0.167759 4.39466e-06 Final line search alpha, max atom move = 1 4.39466e-06 Iterations, force evaluations = 405 809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54382 | 0.54382 | 0.54382 | 0.0 | 77.63 Neigh | 0.062402 | 0.062402 | 0.062402 | 0.0 | 8.91 Comm | 0.024654 | 0.024654 | 0.024654 | 0.0 | 3.52 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.06 Other | | 0.06912 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 Neighbor list builds = 21 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 : 1234225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234225 -16.68113 -16.68113 -98.156312 -6.5226008 4.6141357 -292.56047 -16.68113 0 1234300 -16.682594 -16.682594 -4.0305768 -11.743363 -4.5400907 4.1917234 -16.682594 0 1234400 -16.682612 -16.682612 -0.17202811 -0.32517504 -0.10078638 -0.090122898 -16.682612 0 1234500 -16.682612 -16.682612 -0.040189907 0.072735152 -0.069461996 -0.12384288 -16.682612 0 1234600 -16.682612 -16.682612 -0.0045842216 0.0067533304 -0.027679548 0.0071735531 -16.682612 0 1234700 -16.682612 -16.682612 0.00015926112 0.00013042693 0.00068844554 -0.00034108912 -16.682612 0 1234761 -16.682612 -16.682612 -0.00019063227 -0.0001419898 -0.00024098259 -0.0001889244 -16.682612 0 Loop time of 0.837437 on 1 procs for 536 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6811296001 -16.6826123473 -16.6826123473 Force two-norm initial, final = 0.183019 2.20835e-07 Force max component initial, final = 0.172462 1.41981e-07 Final line search alpha, max atom move = 1 1.41981e-07 Iterations, force evaluations = 536 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68943 | 0.68943 | 0.68943 | 0.0 | 82.33 Neigh | 0.024443 | 0.024443 | 0.024443 | 0.0 | 2.92 Comm | 0.032193 | 0.032193 | 0.032193 | 0.0 | 3.84 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.07 Other | | 0.09068 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63098 ave 63098 max 63098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63098 Ave neighs/atom = 543.948 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234761 -16.693924 -16.693924 -97.670305 -18.078913 9.8722685 -284.80427 -16.693924 0 1234800 -16.695295 -16.695295 -0.015441574 1.5445536 -1.7924275 0.20154919 -16.695295 0 1234900 -16.695353 -16.695353 -1.62875 -1.76035 -1.2346947 -1.8912055 -16.695353 0 1235000 -16.695353 -16.695353 0.056136853 -0.0076430814 0.069748192 0.10630545 -16.695353 0 1235100 -16.695353 -16.695353 0.00017241123 -3.3202393e-05 0.000570518 -2.0081906e-05 -16.695353 0 1235200 -16.695353 -16.695353 -3.1846592e-05 1.2758978e-05 1.1336166e-05 -0.00011963492 -16.695353 0 1235300 -16.695353 -16.695353 -2.39848e-05 -3.6120935e-05 -1.1848805e-05 -2.398466e-05 -16.695353 0 1235400 -16.695353 -16.695353 -2.6678659e-08 1.84407e-07 -2.7842083e-07 1.3977853e-08 -16.695353 0 1235500 -16.695353 -16.695353 2.7130685e-09 2.8967682e-08 -1.3661012e-09 -1.9462375e-08 -16.695353 0 1235509 -16.695353 -16.695353 8.4316433e-10 1.7195968e-09 -4.1476359e-10 1.2246598e-09 -16.695353 0 Loop time of 1.16516 on 1 procs for 748 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6939242709 -16.695353191 -16.695353191 Force two-norm initial, final = 0.178738 2.67751e-12 Force max component initial, final = 0.167792 1.01242e-12 Final line search alpha, max atom move = 1 1.01242e-12 Iterations, force evaluations = 748 1495 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97174 | 0.97174 | 0.97174 | 0.0 | 83.40 Neigh | 0.018895 | 0.018895 | 0.018895 | 0.0 | 1.62 Comm | 0.04479 | 0.04479 | 0.04479 | 0.0 | 3.84 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.07 Other | | 0.1287 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235509 -16.705686 -16.705686 -88.940939 -31.335026 18.762522 -254.25031 -16.705686 0 1235600 -16.706804 -16.706804 -1.1348841 0.35224253 -0.95330618 -2.8035887 -16.706804 0 1235700 -16.706817 -16.706817 0.033775772 -0.12212505 -0.010187114 0.23363948 -16.706817 0 1235800 -16.706817 -16.706817 0.048189315 0.12582439 0.017139491 0.0016040683 -16.706817 0 1235877 -16.706817 -16.706817 -3.8676337e-06 -1.0452902e-05 6.3338665e-06 -7.4838657e-06 -16.706817 0 Loop time of 0.567289 on 1 procs for 368 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 = -16.7056863884 -16.7068166284 -16.7068166284 Force two-norm initial, final = 0.160718 4.55894e-07 Force max component initial, final = 0.149707 9.96834e-08 Final line search alpha, max atom move = 0.5 4.98417e-08 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45341 | 0.45341 | 0.45341 | 0.0 | 79.93 Neigh | 0.033121 | 0.033121 | 0.033121 | 0.0 | 5.84 Comm | 0.022149 | 0.022149 | 0.022149 | 0.0 | 3.90 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.06 Other | | 0.05816 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 1235877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235877 -16.714794 -16.714794 -67.700697 -44.068334 30.253226 -189.28698 -16.714794 0 1235900 -16.715354 -16.715354 3.7556156 -19.038929 18.153102 12.152673 -16.715354 0 1236000 -16.715423 -16.715423 -0.45979912 -0.37699748 -0.25153816 -0.75086171 -16.715423 0 1236100 -16.715423 -16.715423 -0.043027979 -0.10883754 0.10340458 -0.12365097 -16.715423 0 1236200 -16.715423 -16.715423 -0.00099598454 -0.0018047567 0.0029133788 -0.0040965758 -16.715423 0 1236213 -16.715423 -16.715423 0.0016970139 0.0015475664 0.0026153034 0.00092817185 -16.715423 0 Loop time of 0.50068 on 1 procs for 336 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7147942631 -16.7154233378 -16.7154233378 Force two-norm initial, final = 0.122931 2.24547e-06 Force max component initial, final = 0.111402 1.53852e-06 Final line search alpha, max atom move = 1 1.53852e-06 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40939 | 0.40939 | 0.40939 | 0.0 | 81.77 Neigh | 0.019314 | 0.019314 | 0.019314 | 0.0 | 3.86 Comm | 0.019338 | 0.019338 | 0.019338 | 0.0 | 3.86 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.07 Other | | 0.05221 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 Neighbor list builds = 17 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 : 1236213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236213 -16.71971 -16.71971 -37.676695 -57.142037 44.256217 -100.14427 -16.71971 0 1236300 -16.719882 -16.719882 -1.4339608 1.9348834 -6.6704036 0.43363786 -16.719882 0 1236400 -16.719883 -16.719883 -0.089102225 -0.27735404 -0.10422851 0.11427587 -16.719883 0 1236500 -16.719883 -16.719883 -0.0030521033 0.012075484 -0.013376711 -0.0078550837 -16.719883 0 1236568 -16.719883 -16.719883 1.4707986e-07 9.7653111e-05 -6.4144569e-05 -3.3067302e-05 -16.719883 0 Loop time of 0.542898 on 1 procs for 355 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 = -16.7197099986 -16.7198825119 -16.7198825119 Force two-norm initial, final = 0.0758919 1.34402e-07 Force max component initial, final = 0.0589183 5.74497e-08 Final line search alpha, max atom move = 0.5 2.87248e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45014 | 0.45014 | 0.45014 | 0.0 | 82.92 Neigh | 0.013472 | 0.013472 | 0.013472 | 0.0 | 2.48 Comm | 0.020786 | 0.020786 | 0.020786 | 0.0 | 3.83 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.07 Other | | 0.05804 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63210 ave 63210 max 63210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63210 Ave neighs/atom = 544.914 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 : 1236568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236568 -16.719888 -16.719888 -3.2550927 -62.689911 56.642169 -3.7175368 -16.719888 0 1236600 -16.719895 -16.719895 -0.29160032 -0.41321572 -0.25065099 -0.21093426 -16.719895 0 1236700 -16.719895 -16.719895 9.951947e-05 -0.00023726395 0.0012460276 -0.00071020524 -16.719895 0 1236800 -16.719895 -16.719895 9.1545841e-07 1.0929681e-05 3.2105438e-07 -8.5043599e-06 -16.719895 0 1236900 -16.719895 -16.719895 -3.5097948e-09 -2.2024234e-09 -1.334808e-08 5.0211194e-09 -16.719895 0 1236929 -16.719895 -16.719895 -1.8357499e-10 -1.3206635e-10 -2.7096196e-10 -1.4769666e-10 -16.719895 0 Loop time of 0.544445 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 = -16.7198883104 -16.7198954858 -16.7198954858 Force two-norm initial, final = 0.0497478 1.98693e-12 Force max component initial, final = 0.036876 3.96589e-13 Final line search alpha, max atom move = 0.5 1.98295e-13 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46388 | 0.46388 | 0.46388 | 0.0 | 85.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020124 | 0.020124 | 0.020124 | 0.0 | 3.70 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.07 Other | | 0.05993 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63218 ave 63218 max 63218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63218 Ave neighs/atom = 544.983 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 : 1236929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236929 -16.716159 -16.716159 31.301773 -59.842256 64.708017 89.039558 -16.716159 0 1237000 -16.716289 -16.716289 -3.5844003 -1.8552973 -8.9253094 0.027405894 -16.716289 0 1237100 -16.716289 -16.716289 0.16051727 0.24393806 0.30570008 -0.068086314 -16.716289 0 1237200 -16.716289 -16.716289 0.081927942 0.1573483 0.094904663 -0.0064691399 -16.716289 0 1237300 -16.716289 -16.716289 0.017023172 0.004998526 0.043482809 0.0025881813 -16.716289 0 1237389 -16.716289 -16.716289 0.014299031 0.024723082 0.0041261626 0.014047849 -16.716289 0 Loop time of 0.725549 on 1 procs for 460 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 = -16.7161592105 -16.7162890273 -16.7162890273 Force two-norm initial, final = 0.0762515 1.72862e-05 Force max component initial, final = 0.0523749 1.4548e-05 Final line search alpha, max atom move = 1 1.4548e-05 Iterations, force evaluations = 460 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60912 | 0.60912 | 0.60912 | 0.0 | 83.95 Neigh | 0.00914 | 0.00914 | 0.00914 | 0.0 | 1.26 Comm | 0.027207 | 0.027207 | 0.027207 | 0.0 | 3.75 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.07 Other | | 0.07945 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 1237389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237389 -16.721453 -16.721453 -44.936098 -8.9595332 -3.9621063 -121.88665 -16.721453 0 1237400 -16.721653 -16.721653 -3.6631429 -2.9297099 -19.811174 11.751455 -16.721653 0 1237500 -16.721703 -16.721703 -2.9332849 -5.528524 -1.8207898 -1.4505408 -16.721703 0 1237600 -16.721703 -16.721703 0.077384425 0.30972124 -0.19759947 0.1200315 -16.721703 0 1237700 -16.721703 -16.721703 0.00044370504 -0.062266218 0.094969992 -0.031372658 -16.721703 0 1237800 -16.721703 -16.721703 0.013361452 0.011887947 0.015891686 0.012304723 -16.721703 0 1237900 -16.721703 -16.721703 0.00031232287 0.0010259734 -0.00044772551 0.00035872067 -16.721703 0 1238000 -16.721703 -16.721703 2.8124e-05 0.00031031973 -0.00015153322 -7.4414516e-05 -16.721703 0 1238095 -16.721703 -16.721703 3.1902386e-08 2.300579e-06 -1.1970997e-06 -1.0077722e-06 -16.721703 0 Loop time of 1.08765 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7214534598 -16.7217030478 -16.7217030478 Force two-norm initial, final = 0.07667 1.95452e-08 Force max component initial, final = 0.0717064 4.26093e-09 Final line search alpha, max atom move = 0.5 2.13046e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91619 | 0.91619 | 0.91619 | 0.0 | 84.24 Neigh | 0.011487 | 0.011487 | 0.011487 | 0.0 | 1.06 Comm | 0.040432 | 0.040432 | 0.040432 | 0.0 | 3.72 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.07 Other | | 0.1185 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63210 ave 63210 max 63210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63210 Ave neighs/atom = 544.914 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 : 1238095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238095 -16.716397 -16.716397 43.683725 -61.024491 70.210399 121.86527 -16.716397 0 1238100 -16.716551 -16.716551 -57.276923 -106.69913 26.840438 -91.972078 -16.716551 0 1238200 -16.716636 -16.716636 -0.10542373 0.013313261 -0.23718402 -0.092400437 -16.716636 0 1238300 -16.716636 -16.716636 0.10116271 0.13662446 0.09722359 0.069640077 -16.716636 0 1238400 -16.716636 -16.716636 -0.027674484 -0.055040289 -0.022391717 -0.0055914466 -16.716636 0 1238500 -16.716636 -16.716636 0.0046339018 0.0077325937 0.0064361859 -0.00026707433 -16.716636 0 1238600 -16.716636 -16.716636 -0.00010763668 -4.4063238e-06 0.00010292695 -0.00042143068 -16.716636 0 1238700 -16.716636 -16.716636 -8.2367604e-05 -5.7191153e-05 -0.00011287845 -7.7033208e-05 -16.716636 0 1238800 -16.716636 -16.716636 -1.387417e-08 5.1540971e-07 -4.1392492e-07 -1.431073e-07 -16.716636 0 1238801 -16.716636 -16.716636 -1.387417e-08 5.1540971e-07 -4.1392492e-07 -1.431073e-07 -16.716636 0 Loop time of 1.10742 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 = -16.7163967816 -16.7166361333 -16.7166361333 Force two-norm initial, final = 0.0942168 7.71593e-09 Force max component initial, final = 0.0716785 1.63513e-09 Final line search alpha, max atom move = 0.5 8.17566e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92904 | 0.92904 | 0.92904 | 0.0 | 83.89 Neigh | 0.015103 | 0.015103 | 0.015103 | 0.0 | 1.36 Comm | 0.041914 | 0.041914 | 0.041914 | 0.0 | 3.78 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.02 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.07 Other | | 0.1204 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 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 : 1238801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238801 -16.710076 -16.710076 56.814557 -51.728448 66.499508 155.67261 -16.710076 0 1238900 -16.710434 -16.710434 -0.06645315 1.1681231 -0.47144383 -0.89603872 -16.710434 0 1239000 -16.710435 -16.710435 -0.006722207 -0.037769627 0.068855331 -0.051252325 -16.710435 0 1239100 -16.710435 -16.710435 -0.00038973437 -0.00056928116 -0.00031052651 -0.00028939544 -16.710435 0 1239200 -16.710435 -16.710435 2.04818e-08 2.0668422e-08 1.830471e-08 2.2472267e-08 -16.710435 0 1239232 -16.710435 -16.710435 2.8112684e-09 5.4446081e-09 -2.6696131e-10 3.2561584e-09 -16.710435 0 Loop time of 0.682902 on 1 procs for 431 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 = -16.7100761955 -16.7104347672 -16.7104347672 Force two-norm initial, final = 0.109478 4.04902e-12 Force max component initial, final = 0.091581 3.2044e-12 Final line search alpha, max atom move = 1 3.2044e-12 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5736 | 0.5736 | 0.5736 | 0.0 | 83.99 Neigh | 0.01153 | 0.01153 | 0.01153 | 0.0 | 1.69 Comm | 0.025253 | 0.025253 | 0.025253 | 0.0 | 3.70 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.07 Other | | 0.07199 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1239232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239232 -16.703848 -16.703848 57.194368 -42.995532 57.659443 156.91919 -16.703848 0 1239300 -16.704204 -16.704204 1.2584045 -0.31205147 1.5644301 2.5228347 -16.704204 0 1239400 -16.704209 -16.704209 0.78657405 0.60524367 1.7056914 0.048787052 -16.704209 0 1239500 -16.704209 -16.704209 0.18952303 0.049381988 0.40646643 0.11272068 -16.704209 0 1239600 -16.704209 -16.704209 0.0077064644 -0.01501608 -0.01078214 0.048917613 -16.704209 0 1239679 -16.704209 -16.704209 0.00030139062 0.00011276337 0.0001306979 0.00066071057 -16.704209 0 Loop time of 0.759854 on 1 procs for 447 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 = -16.703848418 -16.7042087652 -16.7042087652 Force two-norm initial, final = 0.107116 9.03943e-07 Force max component initial, final = 0.0923376 3.88769e-07 Final line search alpha, max atom move = 0.5 1.94384e-07 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62769 | 0.62769 | 0.62769 | 0.0 | 82.61 Neigh | 0.013935 | 0.013935 | 0.013935 | 0.0 | 1.83 Comm | 0.026529 | 0.026529 | 0.026529 | 0.0 | 3.49 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.06 Other | | 0.09113 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 1239679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239679 -16.698378 -16.698378 50.10489 -34.6804 46.653502 138.34157 -16.698378 0 1239700 -16.698632 -16.698632 -1.5901771 1.6530055 -5.0351521 -1.3883846 -16.698632 0 1239800 -16.698664 -16.698664 0.14854567 0.29325894 0.41771851 -0.26534045 -16.698664 0 1239900 -16.698664 -16.698664 0.0012906843 0.00063650674 0.00138358 0.0018519664 -16.698664 0 1240000 -16.698664 -16.698664 6.6157199e-05 0.00011415955 6.3341975e-05 2.0970075e-05 -16.698664 0 1240086 -16.698664 -16.698664 3.6626029e-07 3.2160077e-07 3.3550109e-07 4.4167901e-07 -16.698664 0 Loop time of 0.645092 on 1 procs for 407 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 = -16.6983783369 -16.6986637466 -16.6986637466 Force two-norm initial, final = 0.0933312 6.81663e-09 Force max component initial, final = 0.0814268 1.27948e-09 Final line search alpha, max atom move = 0.5 6.39738e-10 Iterations, force evaluations = 407 813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54561 | 0.54561 | 0.54561 | 0.0 | 84.58 Neigh | 0.0087557 | 0.0087557 | 0.0087557 | 0.0 | 1.36 Comm | 0.023215 | 0.023215 | 0.023215 | 0.0 | 3.60 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.06 Other | | 0.06702 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 1240086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240086 -16.694033 -16.694033 41.088937 -24.195469 35.831708 111.63057 -16.694033 0 1240100 -16.694189 -16.694189 -25.370113 -22.18175 -28.178091 -25.750499 -16.694189 0 1240200 -16.694217 -16.694217 0.37965424 0.23288895 0.79046698 0.11560679 -16.694217 0 1240300 -16.694217 -16.694217 0.26890458 0.11655991 0.057343803 0.63281002 -16.694217 0 1240400 -16.694218 -16.694218 0.60570589 0.87483531 0.42993247 0.51234989 -16.694218 0 1240500 -16.694218 -16.694218 -0.00052634249 0.0058457852 -0.011688414 0.0042636009 -16.694218 0 1240559 -16.694218 -16.694218 0.0019424482 -0.00072082822 0.006236658 0.00031151486 -16.694218 0 Loop time of 1.5822 on 1 procs for 473 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 = -16.6940332404 -16.6942176308 -16.6942176308 Force two-norm initial, final = 0.0744816 7.93392e-06 Force max component initial, final = 0.0657207 3.67233e-06 Final line search alpha, max atom move = 1 3.67233e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2962 | 1.2962 | 1.2962 | 0.0 | 81.92 Neigh | 0.028514 | 0.028514 | 0.028514 | 0.0 | 1.80 Comm | 0.065185 | 0.065185 | 0.065185 | 0.0 | 4.12 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.03 Other | | 0.1916 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 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 : 1240559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240559 -16.690994 -16.690994 27.972927 -17.792189 23.681937 78.029034 -16.690994 0 1240600 -16.691083 -16.691083 -0.67080972 -1.0401658 -0.8191684 -0.15309499 -16.691083 0 1240700 -16.691086 -16.691086 -0.14322381 0.18018836 -0.058188537 -0.55167127 -16.691086 0 1240800 -16.691086 -16.691086 -8.7409277e-05 -7.8686875e-05 -6.4873601e-05 -0.00011866736 -16.691086 0 1240900 -16.691086 -16.691086 -2.0404531e-05 -2.6155206e-05 -8.0988306e-06 -2.6959556e-05 -16.691086 0 1241000 -16.691086 -16.691086 4.2789195e-08 3.0787555e-07 -2.5763116e-07 7.8123193e-08 -16.691086 0 1241100 -16.691086 -16.691086 -2.6629915e-08 6.5682714e-08 -1.0681367e-07 -3.8758787e-08 -16.691086 0 1241200 -16.691086 -16.691086 -9.5155384e-09 1.1696339e-08 -2.6786058e-08 -1.3456896e-08 -16.691086 0 1241218 -16.691086 -16.691086 -1.479334e-08 -3.2747701e-08 4.653827e-09 -1.6286146e-08 -16.691086 0 Loop time of 1.3728 on 1 procs for 659 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 = -16.6909943446 -16.6910856148 -16.6910856148 Force two-norm initial, final = 0.051947 2.22856e-11 Force max component initial, final = 0.0459473 1.92868e-11 Final line search alpha, max atom move = 1 1.92868e-11 Iterations, force evaluations = 659 1317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1395 | 1.1395 | 1.1395 | 0.0 | 83.01 Neigh | 0.0088391 | 0.0088391 | 0.0088391 | 0.0 | 0.64 Comm | 0.04379 | 0.04379 | 0.04379 | 0.0 | 3.19 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.02 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.06 Other | | 0.1796 | | | 13.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63098 ave 63098 max 63098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63098 Ave neighs/atom = 543.948 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241218 -16.689352 -16.689352 15.102325 -9.6224303 12.465162 42.464245 -16.689352 0 1241300 -16.689379 -16.689379 0.19839831 0.50484702 0.038627067 0.05172084 -16.689379 0 1241400 -16.689379 -16.689379 -0.00066379102 -0.0010168194 0.0021639164 -0.0031384701 -16.689379 0 1241500 -16.689379 -16.689379 3.9865682e-06 -4.5891496e-05 -1.193409e-05 6.978529e-05 -16.689379 0 1241600 -16.689379 -16.689379 1.2698634e-05 6.8912045e-06 1.3757488e-05 1.7447209e-05 -16.689379 0 1241700 -16.689379 -16.689379 -3.7022833e-07 -4.9677434e-07 -2.7755165e-07 -3.3635898e-07 -16.689379 0 1241705 -16.689379 -16.689379 5.8204429e-09 -2.9342071e-08 4.8873458e-08 -2.0700581e-09 -16.689379 0 Loop time of 0.883753 on 1 procs for 487 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 = -16.6893516176 -16.689379019 -16.689379019 Force two-norm initial, final = 0.0281951 4.75236e-11 Force max component initial, final = 0.0250084 2.87849e-11 Final line search alpha, max atom move = 1 2.87849e-11 Iterations, force evaluations = 487 973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7221 | 0.7221 | 0.7221 | 0.0 | 81.71 Neigh | 0.004024 | 0.004024 | 0.004024 | 0.0 | 0.46 Comm | 0.030568 | 0.030568 | 0.030568 | 0.0 | 3.46 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.07 Other | | 0.1263 | | | 14.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 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 : 1241705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241705 -16.689136 -16.689136 3.4298407 -0.92581073 3.6617194 7.5536134 -16.689136 0 1241800 -16.689136 -16.689136 -0.00059052354 -0.00057076667 4.3516527e-05 -0.0012443205 -16.689136 0 1241826 -16.689136 -16.689136 -0.00054759169 -0.00050148261 -0.00059974881 -0.00054154367 -16.689136 0 Loop time of 0.20391 on 1 procs for 121 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.689135716 -16.6891364539 -16.6891364539 Force two-norm initial, final = 0.00517503 6.79115e-07 Force max component initial, final = 0.00444888 3.5324e-07 Final line search alpha, max atom move = 1 3.5324e-07 Iterations, force evaluations = 121 242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17293 | 0.17293 | 0.17293 | 0.0 | 84.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075102 | 0.0075102 | 0.0075102 | 0.0 | 3.68 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.07 Other | | 0.02331 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241826 -16.690351 -16.690351 -11.676775 4.5760936 -9.1045265 -30.501891 -16.690351 0 1241900 -16.690365 -16.690365 0.35481912 -0.4281156 1.5453823 -0.052809358 -16.690365 0 1242000 -16.690365 -16.690365 0.023408919 0.051038733 -0.085518918 0.10470694 -16.690365 0 1242100 -16.690365 -16.690365 -0.01092199 -0.0015361721 -0.001522176 -0.029707622 -16.690365 0 1242200 -16.690365 -16.690365 -0.00064137217 -0.00037838796 -0.0004726279 -0.0010731006 -16.690365 0 1242300 -16.690365 -16.690365 -0.00010690954 -0.00022277081 -0.00033680363 0.00023884582 -16.690365 0 1242400 -16.690365 -16.690365 1.6184328e-06 3.5889746e-05 -8.849285e-06 -2.2185162e-05 -16.690365 0 1242467 -16.690365 -16.690365 2.5450595e-05 4.6359263e-05 2.140098e-05 8.5915419e-06 -16.690365 0 Loop time of 1.15635 on 1 procs for 641 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 = -16.6903514875 -16.6903651357 -16.6903651357 Force two-norm initial, final = 0.0199451 3.14088e-08 Force max component initial, final = 0.0179651 2.7303e-08 Final line search alpha, max atom move = 1 2.7303e-08 Iterations, force evaluations = 641 1281 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99066 | 0.99066 | 0.99066 | 0.0 | 85.67 Neigh | 0.0028651 | 0.0028651 | 0.0028651 | 0.0 | 0.25 Comm | 0.039767 | 0.039767 | 0.039767 | 0.0 | 3.44 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.06 Other | | 0.1222 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 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 : 1242467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242467 -16.692978 -16.692978 -22.279042 14.852304 -18.704287 -62.985143 -16.692978 0 1242500 -16.693037 -16.693037 -3.9632805 -5.6136494 -2.9983413 -3.277851 -16.693037 0 1242600 -16.693041 -16.693041 -0.086839254 0.1022254 -0.90057771 0.53783455 -16.693041 0 1242700 -16.693041 -16.693041 0.047574186 -0.041250332 0.15792079 0.026052098 -16.693041 0 1242800 -16.693041 -16.693041 0.022436379 0.042137187 0.0079886767 0.017183274 -16.693041 0 1242900 -16.693041 -16.693041 0.00027787853 0.0012386844 -0.0047012716 0.0042962228 -16.693041 0 1243000 -16.693041 -16.693041 -0.00022787176 -0.00035603312 0.00039155388 -0.00071913605 -16.693041 0 1243059 -16.693041 -16.693041 -6.2302735e-05 -3.8845056e-05 -0.00011568534 -3.2377805e-05 -16.693041 0 Loop time of 1.47705 on 1 procs for 592 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6929784882 -16.6930411402 -16.6930411402 Force two-norm initial, final = 0.0418864 7.90752e-08 Force max component initial, final = 0.037095 6.8126e-08 Final line search alpha, max atom move = 1 6.8126e-08 Iterations, force evaluations = 592 1183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2915 | 1.2915 | 1.2915 | 0.0 | 87.44 Neigh | 0.0079484 | 0.0079484 | 0.0079484 | 0.0 | 0.54 Comm | 0.045858 | 0.045858 | 0.045858 | 0.0 | 3.10 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.04 Other | | 0.131 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63106 ave 63106 max 63106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63106 Ave neighs/atom = 544.017 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 : 1243059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243059 -16.69694 -16.69694 -33.389952 22.035318 -28.74571 -93.459463 -16.69694 0 1243100 -16.697073 -16.697073 -1.5419767 -7.4067342 2.1474952 0.63330886 -16.697073 0 1243200 -16.697081 -16.697081 0.15243932 0.46308639 -1.471489 1.4657206 -16.697081 0 1243300 -16.697081 -16.697081 -0.021228848 0.17634116 -0.25241308 0.01238538 -16.697081 0 1243400 -16.697081 -16.697081 -0.075013147 0.13846805 -0.20361447 -0.15989302 -16.697081 0 1243500 -16.697081 -16.697081 -0.003529643 -0.0034502516 -0.0071215153 -1.716198e-05 -16.697081 0 1243600 -16.697081 -16.697081 0.00037957352 0.0003922643 0.00047797509 0.00026848115 -16.697081 0 1243700 -16.697081 -16.697081 -1.1523003e-05 -1.7112538e-05 -6.5967145e-06 -1.0859757e-05 -16.697081 0 1243753 -16.697081 -16.697081 -8.780164e-06 3.0931938e-06 -8.7622853e-06 -2.06714e-05 -16.697081 0 Loop time of 1.48519 on 1 procs for 694 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 = -16.6969398527 -16.6970812144 -16.6970812144 Force two-norm initial, final = 0.0623457 1.45857e-08 Force max component initial, final = 0.0550365 1.21733e-08 Final line search alpha, max atom move = 1 1.21733e-08 Iterations, force evaluations = 694 1387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2739 | 1.2739 | 1.2739 | 0.0 | 85.78 Neigh | 0.008759 | 0.008759 | 0.008759 | 0.0 | 0.59 Comm | 0.044297 | 0.044297 | 0.044297 | 0.0 | 2.98 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.05 Other | | 0.1572 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243753 -16.702074 -16.702074 -43.826815 27.820133 -38.975242 -120.32534 -16.702074 0 1243800 -16.702305 -16.702305 -1.3807778 -0.96913124 -2.4375794 -0.73562277 -16.702305 0 1243900 -16.702311 -16.702311 -0.0092294541 -0.11251396 0.10466827 -0.019842669 -16.702311 0 1244000 -16.702311 -16.702311 -0.00045454354 0.0046027202 -0.0036653055 -0.0023010453 -16.702311 0 1244100 -16.702311 -16.702311 -1.7190523e-05 -1.835401e-06 -1.1178791e-05 -3.8557379e-05 -16.702311 0 1244116 -16.702311 -16.702311 1.0127793e-05 1.0056414e-05 1.0889272e-05 9.4376944e-06 -16.702311 0 Loop time of 0.731001 on 1 procs for 363 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7020739188 -16.7023105664 -16.7023105664 Force two-norm initial, final = 0.080479 1.28203e-07 Force max component initial, final = 0.0708452 2.66362e-08 Final line search alpha, max atom move = 0.5 1.33181e-08 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59679 | 0.59679 | 0.59679 | 0.0 | 81.64 Neigh | 0.008137 | 0.008137 | 0.008137 | 0.0 | 1.11 Comm | 0.0232 | 0.0232 | 0.0232 | 0.0 | 3.17 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.06 Other | | 0.1024 | | | 14.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 1244116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244116 -16.708082 -16.708082 -48.574197 36.485808 -47.571816 -134.63658 -16.708082 0 1244200 -16.708398 -16.708398 -0.42706792 -1.7843665 -0.64276982 1.1459326 -16.708398 0 1244300 -16.708399 -16.708399 0.002425532 0.0045797525 0.017255906 -0.014559063 -16.708399 0 1244400 -16.708399 -16.708399 0.00018964256 -0.00063699607 0.0012208489 -1.4925186e-05 -16.708399 0 1244471 -16.708399 -16.708399 1.4523653e-05 0.00016579186 -8.0152501e-05 -4.2068405e-05 -16.708399 0 Loop time of 0.702019 on 1 procs for 355 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7080821252 -16.7083985896 -16.7083985896 Force two-norm initial, final = 0.0916877 6.04433e-07 Force max component initial, final = 0.0792533 1.25858e-07 Final line search alpha, max atom move = 0.5 6.2929e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57144 | 0.57144 | 0.57144 | 0.0 | 81.40 Neigh | 0.010774 | 0.010774 | 0.010774 | 0.0 | 1.53 Comm | 0.022293 | 0.022293 | 0.022293 | 0.0 | 3.18 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.06 Other | | 0.09704 | | | 13.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244471 -16.714415 -16.714415 -51.29437 44.217562 -56.774988 -141.32568 -16.714415 0 1244500 -16.714725 -16.714725 -36.778717 -36.502938 -47.276006 -26.557205 -16.714725 0 1244600 -16.714756 -16.714756 -4.38619 -6.9967166 -3.3479788 -2.8138746 -16.714756 0 1244700 -16.714758 -16.714758 0.35426689 -0.81570817 1.272745 0.60576386 -16.714758 0 1244800 -16.714758 -16.714758 -0.034966901 0.087421876 -0.32949564 0.13717306 -16.714758 0 1244900 -16.714758 -16.714758 -0.015269863 -0.021753263 -0.017188399 -0.0068679281 -16.714758 0 1245000 -16.714758 -16.714758 -0.0028104668 -0.003917131 -0.00033100008 -0.0041832695 -16.714758 0 1245100 -16.714758 -16.714758 -1.0832724e-05 -1.3182747e-05 1.4947883e-06 -2.0810214e-05 -16.714758 0 1245200 -16.714758 -16.714758 -2.9035943e-06 -7.4059128e-06 -6.2885338e-06 4.9836635e-06 -16.714758 0 1245300 -16.714758 -16.714758 7.1836549e-07 -5.4353971e-07 5.2431294e-07 2.1743232e-06 -16.714758 0 1245400 -16.714758 -16.714758 1.7601903e-07 1.7199003e-07 2.1017434e-07 1.4589273e-07 -16.714758 0 1245424 -16.714758 -16.714758 1.014952e-07 -1.0096864e-07 1.5777203e-08 3.8967703e-07 -16.714758 0 Loop time of 1.66271 on 1 procs for 953 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 = -16.7144145609 -16.7147580914 -16.7147580914 Force two-norm initial, final = 0.098311 2.4226e-10 Force max component initial, final = 0.0831697 2.29337e-10 Final line search alpha, max atom move = 1 2.29337e-10 Iterations, force evaluations = 953 1905 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.403 | 1.403 | 1.403 | 0.0 | 84.38 Neigh | 0.0089555 | 0.0089555 | 0.0089555 | 0.0 | 0.54 Comm | 0.058894 | 0.058894 | 0.058894 | 0.0 | 3.54 Output | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.02 Modify | 0.0010245 | 0.0010245 | 0.0010245 | 0.0 | 0.06 Other | | 0.1906 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63058 ave 63058 max 63058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63058 Ave neighs/atom = 543.603 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 : 1245424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245424 -16.720145 -16.720145 -45.190752 53.308209 -63.339505 -125.54096 -16.720145 0 1245500 -16.720418 -16.720418 4.5787088 6.6326969 8.7173746 -1.6139452 -16.720418 0 1245600 -16.72042 -16.72042 -0.23266493 1.1228572 -0.99149201 -0.82936002 -16.72042 0 1245700 -16.720421 -16.720421 -0.35816288 -0.66433961 -0.27636332 -0.13378571 -16.720421 0 1245800 -16.720421 -16.720421 -0.078537409 -0.16949664 -0.07406018 0.0079445961 -16.720421 0 1245900 -16.720421 -16.720421 6.2014332e-05 -0.00032881357 0.00014905657 0.0003658 -16.720421 0 1245947 -16.720421 -16.720421 -2.6001767e-05 -1.955132e-05 -2.4624619e-05 -3.3829363e-05 -16.720421 0 Loop time of 1.17558 on 1 procs for 523 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 = -16.7201453457 -16.7204209185 -16.7204209185 Force two-norm initial, final = 0.0926968 3.5308e-08 Force max component initial, final = 0.0738614 1.99046e-08 Final line search alpha, max atom move = 1 1.99046e-08 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95912 | 0.95912 | 0.95912 | 0.0 | 81.59 Neigh | 0.010194 | 0.010194 | 0.010194 | 0.0 | 0.87 Comm | 0.064609 | 0.064609 | 0.064609 | 0.0 | 5.50 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.05 Other | | 0.1409 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245947 -16.72391 -16.72391 -29.045366 60.789991 -66.608867 -81.317222 -16.72391 0 1246000 -16.724028 -16.724028 -12.978624 -15.50267 -14.319849 -9.1133517 -16.724028 0 1246100 -16.724031 -16.724031 -0.46011771 -0.045361936 -0.82278737 -0.51220381 -16.724031 0 1246200 -16.724031 -16.724031 -0.28410962 -0.54651364 -0.0020671831 -0.30374803 -16.724031 0 1246300 -16.724031 -16.724031 0.0073663657 -0.063730584 -0.25820045 0.34403013 -16.724031 0 1246400 -16.724031 -16.724031 0.0074986916 0.034915684 -0.0078669554 -0.0045526543 -16.724031 0 1246500 -16.724031 -16.724031 0.022196365 0.012537327 0.021321005 0.032730762 -16.724031 0 1246600 -16.724031 -16.724031 -0.00087719861 -0.00037168196 -0.0015597127 -0.00070020115 -16.724031 0 1246653 -16.724031 -16.724031 -1.6356119e-07 2.0733117e-06 -4.7484047e-06 2.1844095e-06 -16.724031 0 Loop time of 1.36282 on 1 procs for 706 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7239102099 -16.7240310522 -16.7240310522 Force two-norm initial, final = 0.0736705 5.36519e-08 Force max component initial, final = 0.0478322 1.34934e-08 Final line search alpha, max atom move = 0.5 6.74672e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1334 | 1.1334 | 1.1334 | 0.0 | 83.17 Neigh | 0.0043771 | 0.0043771 | 0.0043771 | 0.0 | 0.32 Comm | 0.062187 | 0.062187 | 0.062187 | 0.0 | 4.56 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 0.06 Other | | 0.1619 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246653 -16.724111 -16.724111 0.050929344 67.547519 -64.10201 -3.2927216 -16.724111 0 1246700 -16.72412 -16.72412 -0.36851373 -0.49909018 -0.32087705 -0.28557396 -16.72412 0 1246800 -16.72412 -16.72412 -0.0078089852 -0.008565458 -0.0086782719 -0.0061832258 -16.72412 0 1246882 -16.72412 -16.72412 0.0015104941 0.0013997521 0.0020069541 0.0011247761 -16.72412 0 Loop time of 0.394804 on 1 procs for 229 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 = -16.7241113428 -16.7241202577 -16.7241202577 Force two-norm initial, final = 0.0548079 1.62433e-06 Force max component initial, final = 0.0397272 1.18062e-06 Final line search alpha, max atom move = 1 1.18062e-06 Iterations, force evaluations = 229 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33461 | 0.33461 | 0.33461 | 0.0 | 84.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014604 | 0.014604 | 0.014604 | 0.0 | 3.70 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.06 Other | | 0.04526 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63114 ave 63114 max 63114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63114 Ave neighs/atom = 544.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246882 -16.719566 -16.719566 38.267594 67.922429 -56.017145 102.8975 -16.719566 0 1246900 -16.719717 -16.719717 -5.6936022 12.331585 5.8473819 -35.259773 -16.719717 0 1247000 -16.719739 -16.719739 0.062496667 0.1881417 0.02392388 -0.02457558 -16.719739 0 1247100 -16.719739 -16.719739 -0.00077314252 0.00029738815 -0.013298112 0.010681296 -16.719739 0 1247200 -16.719739 -16.719739 -0.00057653274 -0.0017285952 0.0017199065 -0.0017209094 -16.719739 0 1247245 -16.719739 -16.719739 3.4211532e-06 1.0699644e-05 -2.0546536e-06 1.6184693e-06 -16.719739 0 Loop time of 0.666619 on 1 procs for 363 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7195661281 -16.7197391668 -16.7197391668 Force two-norm initial, final = 0.0828805 7.08137e-08 Force max component initial, final = 0.0605178 1.46537e-08 Final line search alpha, max atom move = 0.5 7.32686e-09 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55879 | 0.55879 | 0.55879 | 0.0 | 83.82 Neigh | 0.012788 | 0.012788 | 0.012788 | 0.0 | 1.92 Comm | 0.023907 | 0.023907 | 0.023907 | 0.0 | 3.59 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.06 Other | | 0.07064 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247245 -16.71038 -16.71038 78.13094 61.34414 -43.089628 216.13831 -16.71038 0 1247300 -16.711064 -16.711064 -7.0665444 -12.906035 -1.5982239 -6.6953745 -16.711064 0 1247400 -16.711075 -16.711075 -0.19419167 -0.38566395 -0.14036496 -0.056546097 -16.711075 0 1247500 -16.711075 -16.711075 -0.019962235 -0.075427414 -0.015519858 0.031060567 -16.711075 0 1247600 -16.711075 -16.711075 0.066675758 0.011293569 0.10837595 0.080357759 -16.711075 0 1247673 -16.711075 -16.711075 5.2322411e-05 0.00027838356 8.4074656e-05 -0.00020549098 -16.711075 0 Loop time of 0.828535 on 1 procs for 428 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7103796024 -16.7110748209 -16.7110748209 Force two-norm initial, final = 0.142849 1.97453e-06 Force max component initial, final = 0.127141 3.09695e-07 Final line search alpha, max atom move = 0.5 1.54847e-07 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65671 | 0.65671 | 0.65671 | 0.0 | 79.26 Neigh | 0.056412 | 0.056412 | 0.056412 | 0.0 | 6.81 Comm | 0.026818 | 0.026818 | 0.026818 | 0.0 | 3.24 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.05 Other | | 0.08805 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 Neighbor list builds = 20 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 : 1247673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247673 -16.698029 -16.698029 109.39255 48.353517 -28.925117 308.74924 -16.698029 0 1247700 -16.699261 -16.699261 12.63686 11.134143 6.8844868 19.891951 -16.699261 0 1247800 -16.699355 -16.699355 2.1016583 2.6983935 1.395101 2.2114803 -16.699355 0 1247900 -16.699356 -16.699356 -0.69033812 -0.59887991 -1.1966648 -0.27546965 -16.699356 0 1248000 -16.699356 -16.699356 0.11253598 0.042418066 0.58936366 -0.29417378 -16.699356 0 1248100 -16.699356 -16.699356 -0.15446336 0.046778081 -0.099224966 -0.4109432 -16.699356 0 1248200 -16.699356 -16.699356 0.0091428709 0.0065221684 0.024436966 -0.0035305215 -16.699356 0 1248300 -16.699356 -16.699356 0.00025781807 -0.00018989094 0.00025935992 0.00070398522 -16.699356 0 1248400 -16.699356 -16.699356 -8.9405977e-05 -0.0001070322 -4.8919357e-05 -0.00011226637 -16.699356 0 1248500 -16.699356 -16.699356 -2.1735657e-06 -1.7310916e-06 -2.5588083e-06 -2.2307972e-06 -16.699356 0 1248595 -16.699356 -16.699356 8.2385799e-09 8.7435401e-09 1.1739731e-08 4.2324686e-09 -16.699356 0 Loop time of 1.58443 on 1 procs for 922 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6980291705 -16.6993560179 -16.6993560179 Force two-norm initial, final = 0.196708 1.42687e-11 Force max component initial, final = 0.18168 6.91182e-12 Final line search alpha, max atom move = 1 6.91182e-12 Iterations, force evaluations = 922 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3117 | 1.3117 | 1.3117 | 0.0 | 82.79 Neigh | 0.033217 | 0.033217 | 0.033217 | 0.0 | 2.10 Comm | 0.059814 | 0.059814 | 0.059814 | 0.0 | 3.78 Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.02 Modify | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 0.06 Other | | 0.1784 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 Neighbor list builds = 25 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248595 -16.684434 -16.684434 126.51204 32.10495 -17.096772 364.52795 -16.684434 0 1248600 -16.685602 -16.685602 -192.03871 -165.3815 -190.01876 -220.71587 -16.685602 0 1248700 -16.686185 -16.686185 0.40157842 0.82995265 0.29419692 0.080585692 -16.686185 0 1248800 -16.686188 -16.686188 -0.066739879 -0.67623835 0.21047375 0.26554496 -16.686188 0 1248900 -16.686188 -16.686188 0.00083601491 0.022120199 -0.021428444 0.0018162903 -16.686188 0 1249000 -16.686188 -16.686188 -0.0070464015 -0.005803226 -0.0039092077 -0.011426771 -16.686188 0 1249100 -16.686188 -16.686188 -0.0012438351 -0.0022865016 -0.0013426894 -0.00010231446 -16.686188 0 1249200 -16.686188 -16.686188 -4.2674159e-06 2.9852895e-06 -1.7640814e-05 1.8532768e-06 -16.686188 0 1249284 -16.686188 -16.686188 2.7450226e-07 2.6121521e-07 3.6532923e-07 1.9696232e-07 -16.686188 0 Loop time of 1.32141 on 1 procs for 689 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6844336022 -16.6861882317 -16.6861882317 Force two-norm initial, final = 0.229562 3.32327e-10 Force max component initial, final = 0.214605 2.15198e-10 Final line search alpha, max atom move = 1 2.15198e-10 Iterations, force evaluations = 689 1377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0742 | 1.0742 | 1.0742 | 0.0 | 81.29 Neigh | 0.040892 | 0.040892 | 0.040892 | 0.0 | 3.09 Comm | 0.080135 | 0.080135 | 0.080135 | 0.0 | 6.06 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.06 Other | | 0.1252 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63098 ave 63098 max 63098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63098 Ave neighs/atom = 543.948 Neighbor list builds = 31 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 : 1249284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249284 -16.671032 -16.671032 128.68117 14.039878 -8.6925533 380.69619 -16.671032 0 1249300 -16.672628 -16.672628 12.262874 4.4243815 35.596455 -3.2322148 -16.672628 0 1249400 -16.672889 -16.672889 5.8965062 4.955494 5.680261 7.0537636 -16.672889 0 1249500 -16.672894 -16.672894 -0.77849524 -1.036484 -1.3066969 0.0076951952 -16.672894 0 1249600 -16.672895 -16.672895 -0.42733848 -0.20745141 -0.58906793 -0.48549609 -16.672895 0 1249700 -16.672895 -16.672895 -0.00018415179 -0.00039565492 -0.00073346546 0.00057666501 -16.672895 0 1249800 -16.672895 -16.672895 -2.0039745e-07 -1.8383922e-06 2.5181315e-06 -1.2809316e-06 -16.672895 0 1249802 -16.672895 -16.672895 1.487868e-08 3.1775419e-07 -4.009049e-07 1.2778674e-07 -16.672895 0 Loop time of 0.923776 on 1 procs for 518 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6710324293 -16.6728946784 -16.6728946784 Force two-norm initial, final = 0.238641 8.46216e-10 Force max component initial, final = 0.224251 2.36288e-10 Final line search alpha, max atom move = 0.5 1.18144e-10 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74487 | 0.74487 | 0.74487 | 0.0 | 80.63 Neigh | 0.042308 | 0.042308 | 0.042308 | 0.0 | 4.58 Comm | 0.0356 | 0.0356 | 0.0356 | 0.0 | 3.85 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.07 Other | | 0.1002 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 Neighbor list builds = 33 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 : 1249802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249802 -16.658632 -16.658632 122.87735 1.1934775 -3.009127 370.4477 -16.658632 0 1249900 -16.660356 -16.660356 3.2175786 2.8225721 5.7156401 1.1145236 -16.660356 0 1250000 -16.66036 -16.66036 0.8247296 -0.42685379 0.85355058 2.047492 -16.66036 0 1250100 -16.66036 -16.66036 -0.27067009 -0.096183869 -0.54376624 -0.17206017 -16.66036 0 1250200 -16.66036 -16.66036 -0.0017204844 -0.0080502801 0.0059068499 -0.003018023 -16.66036 0 1250300 -16.66036 -16.66036 -9.3595395e-05 -7.6139389e-05 -9.6993754e-05 -0.00010765304 -16.66036 0 1250324 -16.66036 -16.66036 -8.9518899e-07 -3.8694825e-06 3.7775953e-07 8.0615594e-07 -16.66036 0 Loop time of 0.903037 on 1 procs for 522 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.658631593 -16.6603603076 -16.6603603076 Force two-norm initial, final = 0.231686 8.53225e-09 Force max component initial, final = 0.218346 2.28236e-09 Final line search alpha, max atom move = 1 2.28236e-09 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73405 | 0.73405 | 0.73405 | 0.0 | 81.29 Neigh | 0.035668 | 0.035668 | 0.035668 | 0.0 | 3.95 Comm | 0.034366 | 0.034366 | 0.034366 | 0.0 | 3.81 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.06 Other | | 0.09826 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 27 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250324 -16.647574 -16.647574 111.61456 -6.5016316 -0.82855275 342.17388 -16.647574 0 1250400 -16.649025 -16.649025 -11.978833 -2.3350527 -12.712856 -20.88859 -16.649025 0 1250500 -16.649037 -16.649037 -0.026158604 -0.21679143 0.68164808 -0.54333246 -16.649037 0 1250600 -16.649037 -16.649037 -0.00064747973 -0.0023481518 0.0025176156 -0.002111903 -16.649037 0 1250679 -16.649037 -16.649037 -2.1574412e-07 -9.9815369e-07 -2.19361e-05 2.2287021e-05 -16.649037 0 Loop time of 0.699917 on 1 procs for 355 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6475743001 -16.6490372922 -16.6490372922 Force two-norm initial, final = 0.213791 7.31658e-08 Force max component initial, final = 0.201803 1.64254e-08 Final line search alpha, max atom move = 0.5 8.21269e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56981 | 0.56981 | 0.56981 | 0.0 | 81.41 Neigh | 0.019776 | 0.019776 | 0.019776 | 0.0 | 2.83 Comm | 0.023509 | 0.023509 | 0.023509 | 0.0 | 3.36 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.06 Other | | 0.08635 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62858 ave 62858 max 62858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62858 Ave neighs/atom = 541.879 Neighbor list builds = 17 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250679 -16.637966 -16.637966 99.780596 -9.9158208 1.4063888 307.85122 -16.637966 0 1250700 -16.639018 -16.639018 8.5526936 -18.821175 19.794613 24.684643 -16.639018 0 1250800 -16.639135 -16.639135 -0.015555792 1.1817901 0.18736341 -1.4158209 -16.639135 0 1250900 -16.639136 -16.639136 -0.82637946 -1.1088553 -1.2400968 -0.13018624 -16.639136 0 1251000 -16.639136 -16.639136 0.019874207 0.071509359 -0.19285251 0.18096577 -16.639136 0 1251100 -16.639136 -16.639136 -0.0014082103 -0.0021642221 0.0076182885 -0.0096786974 -16.639136 0 1251170 -16.639136 -16.639136 8.8270366e-08 -1.5075677e-06 -6.4431104e-07 2.4166898e-06 -16.639136 0 Loop time of 0.847439 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 = linesearch alpha is zero Energy initial, next-to-last, final = -16.6379655179 -16.6391363291 -16.6391363291 Force two-norm initial, final = 0.192029 9.74172e-09 Force max component initial, final = 0.181664 1.86435e-09 Final line search alpha, max atom move = 0.5 9.32177e-10 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6956 | 0.6956 | 0.6956 | 0.0 | 82.08 Neigh | 0.025831 | 0.025831 | 0.025831 | 0.0 | 3.05 Comm | 0.031864 | 0.031864 | 0.031864 | 0.0 | 3.76 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.06 Other | | 0.09349 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62834 ave 62834 max 62834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62834 Ave neighs/atom = 541.672 Neighbor list builds = 19 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251170 -16.629825 -16.629825 83.686254 -14.045948 1.899168 263.20554 -16.629825 0 1251200 -16.63064 -16.63064 -2.3866281 -1.5054395 -10.009528 4.355083 -16.63064 0 1251300 -16.630695 -16.630695 -3.105959 -2.5843694 -2.0801563 -4.6533512 -16.630695 0 1251400 -16.630696 -16.630696 -1.5750345 -0.51383494 -2.126983 -2.0842856 -16.630696 0 1251500 -16.630696 -16.630696 0.13787087 0.55357968 0.14953164 -0.28949871 -16.630696 0 1251600 -16.630697 -16.630697 0.00084222086 -0.001518967 0.0045155316 -0.00046990197 -16.630697 0 1251700 -16.630697 -16.630697 7.9996903e-07 6.6379969e-06 -1.0826865e-05 6.5887752e-06 -16.630697 0 1251800 -16.630697 -16.630697 2.1381822e-10 -8.9693229e-10 -4.3806858e-09 5.9190727e-09 -16.630697 0 1251852 -16.630697 -16.630697 -7.1198762e-10 -4.9327514e-10 -1.1714908e-09 -4.711969e-10 -16.630697 0 Loop time of 1.21005 on 1 procs for 682 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6298250137 -16.630696576 -16.630696576 Force two-norm initial, final = 0.164328 1.01242e-12 Force max component initial, final = 0.155401 6.91952e-13 Final line search alpha, max atom move = 1 6.91952e-13 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99134 | 0.99134 | 0.99134 | 0.0 | 81.93 Neigh | 0.034008 | 0.034008 | 0.034008 | 0.0 | 2.81 Comm | 0.046284 | 0.046284 | 0.046284 | 0.0 | 3.82 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.06 Other | | 0.1375 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 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 : 1251852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251852 -16.623061 -16.623061 68.539582 -15.586574 1.1004643 220.10485 -16.623061 0 1251900 -16.623651 -16.623651 -7.0020135 -12.487615 -4.4083385 -4.1100872 -16.623651 0 1252000 -16.623677 -16.623677 0.69492086 -0.11578189 2.1722839 0.028260573 -16.623677 0 1252100 -16.623677 -16.623677 0.0014042781 -0.11786379 -0.062714052 0.18479068 -16.623677 0 1252200 -16.623677 -16.623677 0.0013158198 -0.0037509618 0.016068576 -0.0083701547 -16.623677 0 1252300 -16.623677 -16.623677 -0.0019617263 -0.0011832821 0.00068285866 -0.0053847553 -16.623677 0 1252400 -16.623677 -16.623677 0.00031989237 -0.00020138414 -0.00028018907 0.0014412503 -16.623677 0 1252500 -16.623677 -16.623677 -0.00015652707 -0.00012829125 0.0001941018 -0.00053539177 -16.623677 0 1252550 -16.623677 -16.623677 -7.4451701e-05 -0.00014360231 -9.8953406e-05 1.9200618e-05 -16.623677 0 Loop time of 1.26877 on 1 procs for 698 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6230607186 -16.6236774431 -16.6236774431 Force two-norm initial, final = 0.137481 1.20115e-07 Force max component initial, final = 0.130014 8.48615e-08 Final line search alpha, max atom move = 1 8.48615e-08 Iterations, force evaluations = 698 1395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0405 | 1.0405 | 1.0405 | 0.0 | 82.01 Neigh | 0.016851 | 0.016851 | 0.016851 | 0.0 | 1.33 Comm | 0.059279 | 0.059279 | 0.059279 | 0.0 | 4.67 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.07 Other | | 0.1511 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 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 : 1252550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252550 -16.617611 -16.617611 56.009923 -13.03914 2.249245 178.81966 -16.617611 0 1252600 -16.618006 -16.618006 -1.2038451 -1.7444263 -1.5820243 -0.28508472 -16.618006 0 1252700 -16.618022 -16.618022 -0.066815647 -0.23582053 -0.075462496 0.11083608 -16.618022 0 1252800 -16.618022 -16.618022 -0.0027052532 -0.015688697 -0.0082901088 0.015863046 -16.618022 0 1252900 -16.618022 -16.618022 -0.00063904161 0.0046575522 -0.006180779 -0.00039389808 -16.618022 0 1253000 -16.618022 -16.618022 -0.00028461014 -0.00017227611 -0.00053006045 -0.00015149385 -16.618022 0 1253073 -16.618022 -16.618022 -4.199337e-05 -2.3971513e-05 -2.7135301e-05 -7.4873297e-05 -16.618022 0 Loop time of 1.05046 on 1 procs for 523 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 = -16.6176111183 -16.6180218884 -16.6180218884 Force two-norm initial, final = 0.111626 5.00774e-08 Force max component initial, final = 0.105668 4.42445e-08 Final line search alpha, max atom move = 1 4.42445e-08 Iterations, force evaluations = 523 1045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87024 | 0.87024 | 0.87024 | 0.0 | 82.84 Neigh | 0.021332 | 0.021332 | 0.021332 | 0.0 | 2.03 Comm | 0.048954 | 0.048954 | 0.048954 | 0.0 | 4.66 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.06 Other | | 0.1092 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 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 : 1253073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253073 -16.613413 -16.613413 41.627762 -13.087428 1.3628215 136.60789 -16.613413 0 1253100 -16.613641 -16.613641 -0.26814159 -0.020926664 2.3812436 -3.1647417 -16.613641 0 1253200 -16.613659 -16.613659 0.069129378 -0.091827375 0.17048265 0.12873286 -16.613659 0 1253300 -16.613659 -16.613659 0.04408531 0.011821723 0.12622324 -0.0057890303 -16.613659 0 1253400 -16.613659 -16.613659 0.053552882 0.038776549 0.072181276 0.049700821 -16.613659 0 1253500 -16.613659 -16.613659 0.027278829 0.041257456 0.011050878 0.029528153 -16.613659 0 1253535 -16.613659 -16.613659 -0.0066629525 -0.0037055016 -0.01173893 -0.0045444263 -16.613659 0 Loop time of 0.77635 on 1 procs for 462 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6134127257 -16.6136587283 -16.6136587283 Force two-norm initial, final = 0.0854518 7.96917e-06 Force max component initial, final = 0.0807513 6.94067e-06 Final line search alpha, max atom move = 1 6.94067e-06 Iterations, force evaluations = 462 923 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64562 | 0.64562 | 0.64562 | 0.0 | 83.16 Neigh | 0.014548 | 0.014548 | 0.014548 | 0.0 | 1.87 Comm | 0.029317 | 0.029317 | 0.029317 | 0.0 | 3.78 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.07 Other | | 0.08616 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253535 -16.610405 -16.610405 30.196999 -8.710336 0.97396236 98.327369 -16.610405 0 1253600 -16.610533 -16.610533 0.16469941 3.5272403 -0.40602011 -2.627122 -16.610533 0 1253700 -16.610534 -16.610534 -0.015448122 -0.088796384 -0.053190909 0.095642927 -16.610534 0 1253800 -16.610534 -16.610534 -0.00079439219 0.0021832609 -0.0038520354 -0.000714402 -16.610534 0 1253827 -16.610534 -16.610534 0.00076676095 0.00064271748 0.0040798331 -0.0024222677 -16.610534 0 Loop time of 0.548675 on 1 procs for 292 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6104054852 -16.6105343258 -16.6105343258 Force two-norm initial, final = 0.0614143 3.15236e-06 Force max component initial, final = 0.0581378 2.41269e-06 Final line search alpha, max atom move = 1 2.41269e-06 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44931 | 0.44931 | 0.44931 | 0.0 | 81.89 Neigh | 0.0078521 | 0.0078521 | 0.0078521 | 0.0 | 1.43 Comm | 0.034827 | 0.034827 | 0.034827 | 0.0 | 6.35 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.06 Other | | 0.05627 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 1253827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253827 -16.608549 -16.608549 18.450924 -5.5389274 0.24110125 60.650598 -16.608549 0 1253900 -16.608597 -16.608597 1.0909608 0.98781696 1.8651219 0.41994344 -16.608597 0 1254000 -16.608598 -16.608598 1.0521502 0.81294765 1.7221255 0.62137743 -16.608598 0 1254100 -16.608598 -16.608598 0.2883469 -0.062306973 0.5514222 0.37592548 -16.608598 0 1254200 -16.608598 -16.608598 0.09203785 -0.2492573 0.26830743 0.25706342 -16.608598 0 1254300 -16.608598 -16.608598 0.011123442 0.0022503717 0.0036591416 0.027460814 -16.608598 0 1254400 -16.608598 -16.608598 0.0017554587 0.0035953382 0.0037144256 -0.0020433877 -16.608598 0 1254500 -16.608598 -16.608598 0.00072580159 0.0020944648 -7.5482969e-05 0.0001584229 -16.608598 0 1254533 -16.608598 -16.608598 4.0161363e-08 1.6829824e-05 -1.8517296e-05 1.8079561e-06 -16.608598 0 Loop time of 1.16961 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6085489725 -16.6085984427 -16.6085984427 Force two-norm initial, final = 0.0378702 9.93691e-08 Force max component initial, final = 0.0358676 1.78136e-08 Final line search alpha, max atom move = 0.5 8.90681e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98613 | 0.98613 | 0.98613 | 0.0 | 84.31 Neigh | 0.0071797 | 0.0071797 | 0.0071797 | 0.0 | 0.61 Comm | 0.044099 | 0.044099 | 0.044099 | 0.0 | 3.77 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.06 Other | | 0.1313 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62986 ave 62986 max 62986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62986 Ave neighs/atom = 542.983 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 : 1254533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254533 -16.607817 -16.607817 7.1689958 -1.7631629 -0.099267282 23.369418 -16.607817 0 1254600 -16.607825 -16.607825 0.3032017 -0.21501035 0.59367132 0.53094411 -16.607825 0 1254700 -16.607825 -16.607825 -0.00012694589 -0.00065218866 -0.00052239931 0.0007937503 -16.607825 0 1254800 -16.607825 -16.607825 2.953369e-05 6.2590265e-05 -2.0053783e-05 4.6064588e-05 -16.607825 0 1254894 -16.607825 -16.607825 7.2822655e-07 -6.9774667e-08 8.1616384e-07 1.4382905e-06 -16.607825 0 Loop time of 0.797206 on 1 procs for 361 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 = -16.6078172155 -16.60782501 -16.60782501 Force two-norm initial, final = 0.0146138 1.07703e-09 Force max component initial, final = 0.0138219 8.50679e-10 Final line search alpha, max atom move = 1 8.50679e-10 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63198 | 0.63198 | 0.63198 | 0.0 | 79.27 Neigh | 0.002985 | 0.002985 | 0.002985 | 0.0 | 0.37 Comm | 0.061487 | 0.061487 | 0.061487 | 0.0 | 7.71 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.05 Other | | 0.1003 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 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 : 1254894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254894 -16.608201 -16.608201 -2.607647 2.3052837 -0.02646686 -10.101758 -16.608201 0 1254900 -16.608203 -16.608203 -1.9526342 -4.8310582 -1.9570544 0.93021009 -16.608203 0 1255000 -16.608203 -16.608203 -0.0015503963 0.021136999 -0.022879144 -0.002909044 -16.608203 0 1255048 -16.608203 -16.608203 -0.0057135445 -0.012946969 0.00042941769 -0.0046230825 -16.608203 0 Loop time of 0.234903 on 1 procs for 154 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6082014292 -16.6082030814 -16.6082030814 Force two-norm initial, final = 0.00649741 8.16704e-06 Force max component initial, final = 0.00597497 7.65767e-06 Final line search alpha, max atom move = 1 7.65767e-06 Iterations, force evaluations = 154 307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20023 | 0.20023 | 0.20023 | 0.0 | 85.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087891 | 0.0087891 | 0.0087891 | 0.0 | 3.74 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.03 Modify | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.07 Other | | 0.02566 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 1255048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255048 -16.609701 -16.609701 -14.173204 3.4967595 -0.02097599 -45.995395 -16.609701 0 1255100 -16.60973 -16.60973 0.76236292 1.2153109 1.9095819 -0.83780401 -16.60973 0 1255200 -16.609731 -16.609731 0.56878314 1.3196196 0.11787913 0.26885065 -16.609731 0 1255300 -16.609731 -16.609731 0.36205146 0.21973852 0.70065636 0.16575951 -16.609731 0 1255400 -16.609731 -16.609731 0.16553859 -0.27559106 0.12524734 0.64695948 -16.609731 0 1255500 -16.609731 -16.609731 -0.0021476193 -0.0025549175 -0.00023681487 -0.0036511256 -16.609731 0 1255600 -16.609731 -16.609731 -4.7132952e-07 -2.6854715e-06 1.4334119e-06 -1.6192892e-07 -16.609731 0 1255700 -16.609731 -16.609731 -5.4937308e-09 -7.4172074e-09 -3.5929682e-09 -5.4710168e-09 -16.609731 0 1255718 -16.609731 -16.609731 -3.7539436e-09 -1.3068975e-08 -6.3701979e-09 8.1773424e-09 -16.609731 0 Loop time of 1.28839 on 1 procs for 670 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.609701373 -16.6097313446 -16.6097313446 Force two-norm initial, final = 0.0286797 1.0202e-11 Force max component initial, final = 0.0272048 7.72911e-12 Final line search alpha, max atom move = 1 7.72911e-12 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0751 | 1.0751 | 1.0751 | 0.0 | 83.44 Neigh | 0.0070064 | 0.0070064 | 0.0070064 | 0.0 | 0.54 Comm | 0.094279 | 0.094279 | 0.094279 | 0.0 | 7.32 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.05 Other | | 0.1112 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 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 : 1255718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255718 -16.612338 -16.612338 -24.660749 6.8833592 -1.0258516 -79.839755 -16.612338 0 1255800 -16.612428 -16.612428 -2.6742993 0.10249405 -3.135662 -4.9897299 -16.612428 0 1255900 -16.61243 -16.61243 -0.49333637 -0.29230723 -0.84410362 -0.34359826 -16.61243 0 1256000 -16.61243 -16.61243 -0.0024607577 0.090535058 -0.23532007 0.13740274 -16.61243 0 1256100 -16.61243 -16.61243 -0.023197968 -0.022677705 0.029090757 -0.076006956 -16.61243 0 1256200 -16.61243 -16.61243 -0.0018892889 0.0086588839 -0.027920651 0.0135939 -16.61243 0 1256300 -16.61243 -16.61243 0.0016982808 0.0029781223 0.00060565823 0.0015110618 -16.61243 0 1256400 -16.61243 -16.61243 -0.0004743078 -0.00078597181 -0.00011287335 -0.00052407823 -16.61243 0 1256429 -16.61243 -16.61243 -3.0796167e-08 1.4349693e-05 8.4067379e-05 -9.8509461e-05 -16.61243 0 Loop time of 1.8528 on 1 procs for 711 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 = -16.6123375032 -16.6124297001 -16.6124297001 Force two-norm initial, final = 0.0498327 1.52317e-07 Force max component initial, final = 0.0472182 5.82594e-08 Final line search alpha, max atom move = 0.5 2.91297e-08 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.544 | 1.544 | 1.544 | 0.0 | 83.33 Neigh | 0.0078602 | 0.0078602 | 0.0078602 | 0.0 | 0.42 Comm | 0.087395 | 0.087395 | 0.087395 | 0.0 | 4.72 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.04 Other | | 0.2126 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256429 -16.616153 -16.616153 -35.116934 9.3764122 -1.5714023 -113.15581 -16.616153 0 1256500 -16.616339 -16.616339 0.055089761 -6.086814 3.6294753 2.6226079 -16.616339 0 1256600 -16.616342 -16.616342 0.5211468 0.84322577 0.60857161 0.11164303 -16.616342 0 1256700 -16.616342 -16.616342 0.22895766 -0.13546845 0.37796373 0.44437769 -16.616342 0 1256800 -16.616342 -16.616342 -0.05048647 -0.036641547 -0.061679932 -0.053137931 -16.616342 0 1256900 -16.616342 -16.616342 -0.016485244 -0.019725419 -0.013936187 -0.015794126 -16.616342 0 1257000 -16.616342 -16.616342 -0.011482762 -0.012213794 -0.01152822 -0.010706272 -16.616342 0 1257100 -16.616342 -16.616342 -0.006191459 -0.0054724917 -0.0086683139 -0.0044335714 -16.616342 0 1257200 -16.616342 -16.616342 0.00014592693 -0.00040498577 0.0006483048 0.00019446175 -16.616342 0 1257300 -16.616342 -16.616342 -4.9653251e-08 2.2255366e-08 -2.086709e-08 -1.5034803e-07 -16.616342 0 1257400 -16.616342 -16.616342 -2.1735565e-08 -2.9392081e-08 -4.4583806e-08 8.7691928e-09 -16.616342 0 1257500 -16.616342 -16.616342 -1.350015e-08 -2.0489619e-08 -3.9822184e-08 1.9811352e-08 -16.616342 0 1257550 -16.616342 -16.616342 1.4099169e-09 1.3288417e-09 1.3456418e-09 1.5552671e-09 -16.616342 0 Loop time of 2.64502 on 1 procs for 1121 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 = -16.6161527102 -16.6163417294 -16.6163417294 Force two-norm initial, final = 0.0706262 1.92357e-12 Force max component initial, final = 0.0669107 9.19648e-13 Final line search alpha, max atom move = 1 9.19648e-13 Iterations, force evaluations = 1121 2239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2253 | 2.2253 | 2.2253 | 0.0 | 84.13 Neigh | 0.01053 | 0.01053 | 0.01053 | 0.0 | 0.40 Comm | 0.11795 | 0.11795 | 0.11795 | 0.0 | 4.46 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.01 Modify | 0.0012088 | 0.0012088 | 0.0012088 | 0.0 | 0.05 Other | | 0.2897 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 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 : 1257550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257550 -16.621207 -16.621207 -44.927323 11.567619 -1.3459946 -145.00359 -16.621207 0 1257600 -16.62152 -16.62152 3.5543059 10.59888 -2.7648603 2.8288981 -16.62152 0 1257700 -16.621527 -16.621527 -0.2912262 -0.016968298 -0.17106295 -0.68564734 -16.621527 0 1257800 -16.621527 -16.621527 0.050387862 0.29973407 0.37791292 -0.5264834 -16.621527 0 1257900 -16.621527 -16.621527 -0.014357041 -0.017808298 -0.030763564 0.0055007386 -16.621527 0 1258000 -16.621527 -16.621527 4.4169419e-05 0.00017625526 -0.00010812764 6.4380638e-05 -16.621527 0 1258032 -16.621527 -16.621527 -1.3402934e-08 1.0866192e-06 -3.5157729e-06 2.388945e-06 -16.621527 0 Loop time of 0.842373 on 1 procs for 482 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6212073947 -16.6215271492 -16.6215271492 Force two-norm initial, final = 0.0905609 6.7807e-09 Force max component initial, final = 0.0857226 2.07788e-09 Final line search alpha, max atom move = 0.5 1.03894e-09 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70772 | 0.70772 | 0.70772 | 0.0 | 84.01 Neigh | 0.015747 | 0.015747 | 0.015747 | 0.0 | 1.87 Comm | 0.029909 | 0.029909 | 0.029909 | 0.0 | 3.55 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.06 Other | | 0.08837 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62867 ave 62867 max 62867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62867 Ave neighs/atom = 541.957 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 : 1258032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258032 -16.627559 -16.627559 -56.358717 11.421381 -2.1765529 -178.32098 -16.627559 0 1258100 -16.628046 -16.628046 -1.0316968 -8.6184401 4.9857877 0.53756206 -16.628046 0 1258200 -16.628049 -16.628049 -0.37787117 -2.0548109 0.33289177 0.58830562 -16.628049 0 1258300 -16.628049 -16.628049 0.2051686 0.078490799 0.2432885 0.29372649 -16.628049 0 1258400 -16.628049 -16.628049 0.098325639 0.039731577 -0.070742245 0.32598759 -16.628049 0 1258500 -16.628049 -16.628049 4.7912535e-06 4.3006023e-05 -2.6967783e-05 -1.6644798e-06 -16.628049 0 1258595 -16.628049 -16.628049 2.5858025e-09 1.001077e-09 5.7710224e-09 9.8530817e-10 -16.628049 0 Loop time of 1.50613 on 1 procs for 563 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6275593964 -16.6280493644 -16.6280493644 Force two-norm initial, final = 0.111238 1.05748e-11 Force max component initial, final = 0.105387 3.40952e-12 Final line search alpha, max atom move = 0.5 1.70476e-12 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2348 | 1.2348 | 1.2348 | 0.0 | 81.99 Neigh | 0.026546 | 0.026546 | 0.026546 | 0.0 | 1.76 Comm | 0.036188 | 0.036188 | 0.036188 | 0.0 | 2.40 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.04 Other | | 0.2078 | | | 13.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62907 ave 62907 max 62907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62907 Ave neighs/atom = 542.302 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 : 1258595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258595 -16.635277 -16.635277 -67.104159 11.437073 -2.7693798 -209.98017 -16.635277 0 1258600 -16.635714 -16.635714 -62.172896 -20.356691 -22.236196 -143.9258 -16.635714 0 1258700 -16.63597 -16.63597 -1.1302456 -3.9906674 3.2148111 -2.6148804 -16.63597 0 1258800 -16.635971 -16.635971 -0.13977108 -0.25431525 -0.87479989 0.7098019 -16.635971 0 1258900 -16.635971 -16.635971 -0.021781146 0.11625369 -0.10364086 -0.077956262 -16.635971 0 1259000 -16.635971 -16.635971 0.016868382 0.025821148 -0.0044624774 0.029246475 -16.635971 0 1259100 -16.635971 -16.635971 -0.0064191569 -0.012440708 -0.0083428276 0.0015260649 -16.635971 0 1259200 -16.635971 -16.635971 -0.001202265 -0.0033688836 0.0038191785 -0.0040570898 -16.635971 0 1259300 -16.635971 -16.635971 -4.3237487e-06 -2.1744085e-05 4.3907821e-05 -3.5134982e-05 -16.635971 0 1259313 -16.635971 -16.635971 -9.3642564e-06 1.2607048e-05 3.9150105e-06 -4.4614827e-05 -16.635971 0 Loop time of 1.10561 on 1 procs for 718 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6352770742 -16.63597114 -16.63597114 Force two-norm initial, final = 0.130979 1.80195e-07 Force max component initial, final = 0.124051 3.49051e-08 Final line search alpha, max atom move = 0.5 1.74526e-08 Iterations, force evaluations = 718 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91812 | 0.91812 | 0.91812 | 0.0 | 83.04 Neigh | 0.028455 | 0.028455 | 0.028455 | 0.0 | 2.57 Comm | 0.041494 | 0.041494 | 0.041494 | 0.0 | 3.75 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.06 Other | | 0.1167 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62907 ave 62907 max 62907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62907 Ave neighs/atom = 542.302 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 : 1259313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259313 -16.644411 -16.644411 -76.985975 9.9138315 -1.4143258 -239.45743 -16.644411 0 1259400 -16.645324 -16.645324 -1.5222531 -5.2705015 4.4581411 -3.7543989 -16.645324 0 1259500 -16.645335 -16.645335 -0.34965071 2.8116638 -0.28583911 -3.5747768 -16.645335 0 1259600 -16.645336 -16.645336 0.7064988 1.2006437 0.96079869 -0.041945976 -16.645336 0 1259700 -16.645337 -16.645337 0.10327258 -0.090441466 -0.082264783 0.48252399 -16.645337 0 1259800 -16.645337 -16.645337 0.033115643 0.078613112 -0.022383158 0.043116975 -16.645337 0 1259900 -16.645337 -16.645337 0.0033748995 0.0063594952 0.0035900076 0.00017519556 -16.645337 0 1260000 -16.645337 -16.645337 7.5714109e-05 -2.8725311e-05 0.00013134152 0.00012452612 -16.645337 0 1260008 -16.645337 -16.645337 5.8135805e-05 -3.2482531e-05 8.4225171e-05 0.00012266477 -16.645337 0 Loop time of 1.15348 on 1 procs for 695 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 = -16.6444114142 -16.6453367412 -16.6453367412 Force two-norm initial, final = 0.149391 1.43376e-07 Force max component initial, final = 0.141403 7.24362e-08 Final line search alpha, max atom move = 1 7.24362e-08 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95848 | 0.95848 | 0.95848 | 0.0 | 83.09 Neigh | 0.022961 | 0.022961 | 0.022961 | 0.0 | 1.99 Comm | 0.040287 | 0.040287 | 0.040287 | 0.0 | 3.49 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.06 Other | | 0.1308 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62923 ave 62923 max 62923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62923 Ave neighs/atom = 542.44 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1260008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260008 -16.654972 -16.654972 -87.445809 6.240483 -0.035625326 -268.54228 -16.654972 0 1260100 -16.656145 -16.656145 -3.3283088 -7.7649743 3.9148645 -6.1348165 -16.656145 0 1260200 -16.656149 -16.656149 -0.053026339 0.39488963 -0.63591536 0.08194671 -16.656149 0 1260300 -16.656149 -16.656149 0.038981082 -0.13084762 -0.0071630915 0.25495396 -16.656149 0 1260400 -16.656149 -16.656149 -0.0032747083 -0.01258068 0.0051432758 -0.002386721 -16.656149 0 1260500 -16.656149 -16.656149 -0.0021649375 2.9200421e-05 -0.0014611549 -0.005062858 -16.656149 0 1260600 -16.656149 -16.656149 0.0012732272 0.00030277279 0.0022263 0.0012906088 -16.656149 0 1260700 -16.656149 -16.656149 -3.7354519e-05 0.00023426655 -0.0002883491 -5.7981e-05 -16.656149 0 1260714 -16.656149 -16.656149 -7.7237236e-08 -1.0319332e-05 -8.3223188e-06 1.8409939e-05 -16.656149 0 Loop time of 1.08788 on 1 procs for 706 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6549720354 -16.6561490254 -16.6561490254 Force two-norm initial, final = 0.167439 3.87806e-08 Force max component initial, final = 0.158499 1.08662e-08 Final line search alpha, max atom move = 0.5 5.43309e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91131 | 0.91131 | 0.91131 | 0.0 | 83.77 Neigh | 0.01889 | 0.01889 | 0.01889 | 0.0 | 1.74 Comm | 0.040496 | 0.040496 | 0.040496 | 0.0 | 3.72 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.02 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.07 Other | | 0.1163 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 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 : 1260714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260714 -16.666862 -16.666862 -95.175204 0.73090309 1.4552865 -287.7118 -16.666862 0 1260800 -16.66826 -16.66826 1.8294085 -0.35891178 2.6670548 3.1800826 -16.66826 0 1260900 -16.668264 -16.668264 -0.20675391 -0.88899881 0.0236455 0.24509159 -16.668264 0 1261000 -16.668264 -16.668264 0.0056722171 0.013182922 0.015547055 -0.011713326 -16.668264 0 1261100 -16.668264 -16.668264 -0.0018750301 -0.0029157975 -0.00088013268 -0.00182916 -16.668264 0 1261200 -16.668264 -16.668264 -2.4747489e-05 0.00014667507 -0.00011136657 -0.00010955097 -16.668264 0 1261300 -16.668264 -16.668264 4.2923195e-05 1.4597401e-05 0.00011988556 -5.7133814e-06 -16.668264 0 1261332 -16.668264 -16.668264 -4.5620573e-05 -7.992289e-05 -0.00012308192 6.6143089e-05 -16.668264 0 Loop time of 1.09179 on 1 procs for 618 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6668618846 -16.6682638853 -16.6682638853 Force two-norm initial, final = 0.179678 9.72357e-08 Force max component initial, final = 0.169718 7.25662e-08 Final line search alpha, max atom move = 1 7.25662e-08 Iterations, force evaluations = 618 1235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87984 | 0.87984 | 0.87984 | 0.0 | 80.59 Neigh | 0.025514 | 0.025514 | 0.025514 | 0.0 | 2.34 Comm | 0.084521 | 0.084521 | 0.084521 | 0.0 | 7.74 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.06 Other | | 0.1011 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 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 : 1261332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261332 -16.679769 -16.679769 -101.30039 -7.7055148 5.1755336 -301.37119 -16.679769 0 1261400 -16.681311 -16.681311 7.2371924 -1.8265872 -4.5178402 28.056005 -16.681311 0 1261500 -16.68133 -16.68133 -1.0484744 -2.0949749 0.068532424 -1.1189805 -16.68133 0 1261600 -16.68133 -16.68133 0.75367923 0.68984647 1.7412104 -0.1700192 -16.68133 0 1261700 -16.68133 -16.68133 -0.12472097 -0.14256162 -0.09909383 -0.13250745 -16.68133 0 1261800 -16.68133 -16.68133 0.00018650776 0.00090829852 -0.00031214524 -3.6629999e-05 -16.68133 0 1261865 -16.68133 -16.68133 -8.0086237e-05 -0.00049863957 7.7349232e-06 0.00025064593 -16.68133 0 Loop time of 0.918416 on 1 procs for 533 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 = -16.6797694097 -16.6813301986 -16.6813301986 Force two-norm initial, final = 0.188392 4.46673e-07 Force max component initial, final = 0.17767 2.93752e-07 Final line search alpha, max atom move = 1 2.93752e-07 Iterations, force evaluations = 533 1065 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77086 | 0.77086 | 0.77086 | 0.0 | 83.93 Neigh | 0.019106 | 0.019106 | 0.019106 | 0.0 | 2.08 Comm | 0.033019 | 0.033019 | 0.033019 | 0.0 | 3.60 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.07 Other | | 0.09471 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 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 : 1261865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261865 -16.693074 -16.693074 -101.37207 -19.629273 11.248253 -295.73518 -16.693074 0 1261900 -16.694526 -16.694526 -5.5387133 -8.5468155 -11.379703 3.3103782 -16.694526 0 1262000 -16.694623 -16.694623 0.32224244 -1.5975395 0.57412992 1.9901369 -16.694623 0 1262100 -16.694624 -16.694624 0.18054723 0.31698359 0.030207818 0.19445028 -16.694624 0 1262200 -16.694624 -16.694624 0.0022777951 0.0012018638 0.0057090922 -7.7570672e-05 -16.694624 0 1262220 -16.694624 -16.694624 -2.4655323e-06 -2.9065204e-05 3.875944e-06 1.7792663e-05 -16.694624 0 Loop time of 0.560164 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6930739865 -16.6946244324 -16.6946244324 Force two-norm initial, final = 0.185669 4.2596e-07 Force max component initial, final = 0.174241 1.00941e-07 Final line search alpha, max atom move = 0.5 5.04706e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45149 | 0.45149 | 0.45149 | 0.0 | 80.60 Neigh | 0.027149 | 0.027149 | 0.027149 | 0.0 | 4.85 Comm | 0.021923 | 0.021923 | 0.021923 | 0.0 | 3.91 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.07 Other | | 0.05907 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262220 -16.705669 -16.705669 -95.616415 -33.557489 18.902195 -272.19395 -16.705669 0 1262300 -16.706963 -16.706963 -0.43401543 -17.5074 13.159066 3.0462869 -16.706963 0 1262400 -16.706978 -16.706978 0.10850375 0.18975216 0.16922855 -0.033469451 -16.706978 0 1262500 -16.706978 -16.706978 0.0058362166 0.033028545 -0.0017384571 -0.013781438 -16.706978 0 1262600 -16.706978 -16.706978 -0.00062550651 -0.00086885099 0.00028548945 -0.001293158 -16.706978 0 1262700 -16.706978 -16.706978 -3.2544124e-06 -5.3615362e-06 -5.1070744e-06 7.0537338e-07 -16.706978 0 1262800 -16.706978 -16.706978 -1.5295265e-08 -9.737619e-09 -2.8073383e-08 -8.0747928e-09 -16.706978 0 1262802 -16.706978 -16.706978 -1.0719459e-09 -1.1005968e-09 8.4376608e-10 -2.959007e-09 -16.706978 0 Loop time of 0.915309 on 1 procs for 582 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7056686663 -16.7069778855 -16.7069778855 Force two-norm initial, final = 0.172017 3.23918e-12 Force max component initial, final = 0.160277 1.74255e-12 Final line search alpha, max atom move = 1 1.74255e-12 Iterations, force evaluations = 582 1163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75237 | 0.75237 | 0.75237 | 0.0 | 82.20 Neigh | 0.027767 | 0.027767 | 0.027767 | 0.0 | 3.03 Comm | 0.035235 | 0.035235 | 0.035235 | 0.0 | 3.85 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.07 Other | | 0.09918 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 1262802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262802 -16.716018 -16.716018 -76.90506 -47.851122 31.766099 -214.63016 -16.716018 0 1262900 -16.716836 -16.716836 -0.67523788 -1.2496387 -0.69392725 -0.082147722 -16.716836 0 1263000 -16.716837 -16.716837 0.058287917 0.057122382 0.054770797 0.062970573 -16.716837 0 1263100 -16.716837 -16.716837 -0.00083405075 -0.0017597761 -0.0028702703 0.0021278941 -16.716837 0 1263122 -16.716837 -16.716837 4.4881685e-05 -9.9715611e-06 0.00013964128 4.9753366e-06 -16.716837 0 Loop time of 0.489905 on 1 procs for 320 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 = -16.7160181088 -16.7168368933 -16.7168368933 Force two-norm initial, final = 0.138924 1.4517e-07 Force max component initial, final = 0.126316 8.21416e-08 Final line search alpha, max atom move = 0.5 4.10708e-08 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40054 | 0.40054 | 0.40054 | 0.0 | 81.76 Neigh | 0.018401 | 0.018401 | 0.018401 | 0.0 | 3.76 Comm | 0.018853 | 0.018853 | 0.018853 | 0.0 | 3.85 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.06 Other | | 0.05171 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 1263122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263122 -16.722465 -16.722465 -49.718278 -62.149094 46.48223 -133.48797 -16.722465 0 1263200 -16.722766 -16.722766 0.55958388 0.33591071 0.83726297 0.50557796 -16.722766 0 1263300 -16.722768 -16.722768 -0.3236495 -0.1946952 -0.12555999 -0.65069331 -16.722768 0 1263400 -16.722768 -16.722768 0.0062466575 0.0059673489 0.0088300053 0.0039426182 -16.722768 0 1263482 -16.722768 -16.722768 3.9376313e-07 -3.5784732e-06 3.9941206e-05 -3.5181444e-05 -16.722768 0 Loop time of 0.542529 on 1 procs for 360 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 = -16.7224648756 -16.7227676175 -16.7227676175 Force two-norm initial, final = 0.095313 1.40392e-07 Force max component initial, final = 0.0785303 3.56288e-08 Final line search alpha, max atom move = 0.5 1.78144e-08 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45186 | 0.45186 | 0.45186 | 0.0 | 83.29 Neigh | 0.01142 | 0.01142 | 0.01142 | 0.0 | 2.11 Comm | 0.020728 | 0.020728 | 0.020728 | 0.0 | 3.82 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.01 Modify | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.06 Other | | 0.0581 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263482 -16.724155 -16.724155 -11.406597 -67.391949 62.681687 -29.509529 -16.724155 0 1263500 -16.724177 -16.724177 -9.5753542 -5.4097208 -16.479054 -6.8372873 -16.724177 0 1263600 -16.724179 -16.724179 -0.13389881 -0.1204985 -0.26854779 -0.012650139 -16.724179 0 1263700 -16.724179 -16.724179 0.034021444 0.047217584 0.043911073 0.010935675 -16.724179 0 1263800 -16.724179 -16.724179 -0.0016261425 -0.0068861269 -0.0071594872 0.0091671866 -16.724179 0 1263848 -16.724179 -16.724179 2.4084997e-06 4.0817726e-05 0.00012538021 -0.00015897244 -16.724179 0 Loop time of 0.55957 on 1 procs for 366 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 = -16.7241554461 -16.7241788677 -16.7241788677 Force two-norm initial, final = 0.0572474 7.79373e-07 Force max component initial, final = 0.0396369 1.77841e-07 Final line search alpha, max atom move = 0.5 8.89203e-08 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47587 | 0.47587 | 0.47587 | 0.0 | 85.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020978 | 0.020978 | 0.020978 | 0.0 | 3.75 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.07 Other | | 0.06222 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 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 : 1263848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263848 -16.72159 -16.72159 21.371861 -66.62806 69.960132 60.78351 -16.72159 0 1263900 -16.721657 -16.721657 3.5583524 5.3250016 2.7927379 2.5573176 -16.721657 0 1264000 -16.721658 -16.721658 0.092996245 0.081848668 0.15216432 0.044975749 -16.721658 0 1264100 -16.721658 -16.721658 0.025921538 0.03621355 0.01555368 0.025997385 -16.721658 0 1264131 -16.721658 -16.721658 -0.002088297 -0.0014297747 -0.0019430011 -0.0028921152 -16.721658 0 Loop time of 0.42503 on 1 procs for 283 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 = -16.7215903122 -16.721658246 -16.721658246 Force two-norm initial, final = 0.0684769 2.8594e-06 Force max component initial, final = 0.0411452 1.70086e-06 Final line search alpha, max atom move = 1 1.70086e-06 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36175 | 0.36175 | 0.36175 | 0.0 | 85.11 Neigh | 0.0019159 | 0.0019159 | 0.0019159 | 0.0 | 0.45 Comm | 0.015645 | 0.015645 | 0.015645 | 0.0 | 3.68 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.02 Modify | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.06 Other | | 0.04536 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63210 ave 63210 max 63210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63210 Ave neighs/atom = 544.914 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 : 1264131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264131 -16.726098 -16.726098 -39.808486 -7.8944747 -6.8022835 -104.7287 -16.726098 0 1264200 -16.726278 -16.726278 0.97704463 0.71448305 0.99614853 1.2205023 -16.726278 0 1264300 -16.72628 -16.72628 0.40472653 0.58612849 0.31821374 0.30983737 -16.72628 0 1264400 -16.72628 -16.72628 0.00122525 -0.0047077967 -0.0061240122 0.014507559 -16.72628 0 1264486 -16.72628 -16.72628 -7.9545063e-06 -0.00037666846 0.00011009343 0.00024271151 -16.72628 0 Loop time of 0.571793 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7260975468 -16.7262797975 -16.7262797975 Force two-norm initial, final = 0.0659343 2.4707e-06 Force max component initial, final = 0.0615992 4.92586e-07 Final line search alpha, max atom move = 0.5 2.46293e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4784 | 0.4784 | 0.4784 | 0.0 | 83.67 Neigh | 0.0087698 | 0.0087698 | 0.0087698 | 0.0 | 1.53 Comm | 0.021453 | 0.021453 | 0.021453 | 0.0 | 3.75 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.07 Other | | 0.0627 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63226 ave 63226 max 63226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63226 Ave neighs/atom = 545.052 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264486 -16.721697 -16.721697 39.990629 -65.236491 78.729174 106.4792 -16.721697 0 1264500 -16.721847 -16.721847 -7.5863259 22.010578 -32.600049 -12.169506 -16.721847 0 1264600 -16.721878 -16.721878 -2.2730332 -1.2510281 -6.0839912 0.51591972 -16.721878 0 1264700 -16.721879 -16.721879 0.12870782 0.37982736 -0.29172428 0.29802037 -16.721879 0 1264800 -16.721879 -16.721879 -0.034156558 -0.11813871 -0.098638972 0.11430801 -16.721879 0 1264900 -16.721879 -16.721879 0.03509383 0.025750308 0.05110954 0.028421642 -16.721879 0 1265000 -16.721879 -16.721879 -0.016832833 -0.0085644835 -0.025962205 -0.015971811 -16.721879 0 1265100 -16.721879 -16.721879 -0.011869251 -0.013380592 -0.019366557 -0.0028606033 -16.721879 0 1265200 -16.721879 -16.721879 0.0031619349 0.0084872155 -0.0018712025 0.0028697917 -16.721879 0 1265300 -16.721879 -16.721879 0.00013674671 0.00034107772 0.0012087502 -0.0011395878 -16.721879 0 1265400 -16.721879 -16.721879 3.8442665e-06 -6.4805608e-06 3.6549339e-06 1.4358426e-05 -16.721879 0 1265419 -16.721879 -16.721879 1.0215699e-05 1.4097734e-05 1.1288748e-05 5.2606142e-06 -16.721879 0 Loop time of 1.48182 on 1 procs for 933 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7216966888 -16.7218793407 -16.7218793407 Force two-norm initial, final = 0.089912 1.10853e-08 Force max component initial, final = 0.0626173 8.29392e-09 Final line search alpha, max atom move = 1 8.29392e-09 Iterations, force evaluations = 933 1865 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2489 | 1.2489 | 1.2489 | 0.0 | 84.28 Neigh | 0.013767 | 0.013767 | 0.013767 | 0.0 | 0.93 Comm | 0.055149 | 0.055149 | 0.055149 | 0.0 | 3.72 Output | 0.00033045 | 0.00033045 | 0.00033045 | 0.0 | 0.02 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.07 Other | | 0.1626 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63210 ave 63210 max 63210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63210 Ave neighs/atom = 544.914 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265419 -16.715753 -16.715753 52.709489 -55.634309 71.896361 141.86641 -16.715753 0 1265500 -16.71606 -16.71606 3.4092227 3.7807253 4.6031288 1.843814 -16.71606 0 1265600 -16.716063 -16.716063 -0.094455231 -0.098255509 -0.25300764 0.067897457 -16.716063 0 1265700 -16.716063 -16.716063 -0.19648642 -0.23390571 0.0043547349 -0.35990829 -16.716063 0 1265800 -16.716063 -16.716063 -0.0048993287 -0.040441413 0.037246644 -0.011503218 -16.716063 0 1265900 -16.716063 -16.716063 -0.003913512 -0.010867805 0.0012544805 -0.0021272114 -16.716063 0 1265943 -16.716063 -16.716063 -0.00092426933 -0.0020242792 -0.0019946703 0.0012461416 -16.716063 0 Loop time of 0.805965 on 1 procs for 524 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7157534915 -16.7160632886 -16.7160632886 Force two-norm initial, final = 0.103903 2.05461e-06 Force max component initial, final = 0.0834419 1.19113e-06 Final line search alpha, max atom move = 1 1.19113e-06 Iterations, force evaluations = 524 1047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67926 | 0.67926 | 0.67926 | 0.0 | 84.28 Neigh | 0.0077641 | 0.0077641 | 0.0077641 | 0.0 | 0.96 Comm | 0.030485 | 0.030485 | 0.030485 | 0.0 | 3.78 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.01 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.07 Other | | 0.0878 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63210 ave 63210 max 63210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63210 Ave neighs/atom = 544.914 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 : 1265943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265943 -16.7097 -16.7097 55.285682 -46.525228 63.314528 149.06775 -16.7097 0 1266000 -16.710025 -16.710025 -1.8440516 -1.0823238 2.0875768 -6.5374076 -16.710025 0 1266100 -16.71003 -16.71003 -0.39386878 -0.38925074 -2.2052432 1.4128876 -16.71003 0 1266200 -16.710031 -16.710031 1.019467 0.9794317 1.7820603 0.29690899 -16.710031 0 1266300 -16.710032 -16.710032 -0.18083561 -1.5347755 0.73687551 0.25539316 -16.710032 0 1266400 -16.710032 -16.710032 -0.0056784738 -0.0061792496 -0.0078065535 -0.0030496183 -16.710032 0 1266474 -16.710032 -16.710032 8.0295467e-06 0.00013742535 0.00017693617 -0.00029027288 -16.710032 0 Loop time of 0.839808 on 1 procs for 531 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7097004174 -16.7100318782 -16.7100318782 Force two-norm initial, final = 0.104329 4.78854e-07 Force max component initial, final = 0.087698 1.70761e-07 Final line search alpha, max atom move = 1 1.70761e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7022 | 0.7022 | 0.7022 | 0.0 | 83.61 Neigh | 0.013226 | 0.013226 | 0.013226 | 0.0 | 1.57 Comm | 0.0317 | 0.0317 | 0.0317 | 0.0 | 3.77 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.07 Other | | 0.09199 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63210 ave 63210 max 63210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63210 Ave neighs/atom = 544.914 Neighbor list builds = 13 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 : 1266474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266474 -16.704299 -16.704299 50.403674 -36.237184 52.613415 134.83479 -16.704299 0 1266500 -16.704548 -16.704548 3.3626686 3.9925346 3.4902785 2.6051926 -16.704548 0 1266600 -16.70457 -16.70457 -0.84233225 0.43310153 -0.25107566 -2.7090226 -16.70457 0 1266700 -16.704571 -16.704571 -0.084988522 -0.64934802 0.46545613 -0.071073676 -16.704571 0 1266800 -16.704571 -16.704571 -0.025331635 0.032565043 -0.27250408 0.16394413 -16.704571 0 1266900 -16.704571 -16.704571 -0.0036138236 0.01145458 0.0028972778 -0.025193329 -16.704571 0 1267000 -16.704571 -16.704571 0.01745944 0.019483197 0.018102452 0.014792669 -16.704571 0 1267100 -16.704571 -16.704571 0.00015593948 0.00041373507 0.00027754889 -0.00022346552 -16.704571 0 1267194 -16.704571 -16.704571 1.1595576e-05 8.0543042e-06 1.5426575e-05 1.1305848e-05 -16.704571 0 Loop time of 1.08505 on 1 procs for 720 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7042990222 -16.7045707476 -16.7045707476 Force two-norm initial, final = 0.0925872 1.31616e-08 Force max component initial, final = 0.0793441 9.07937e-09 Final line search alpha, max atom move = 1 9.07937e-09 Iterations, force evaluations = 720 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.915 | 0.915 | 0.915 | 0.0 | 84.33 Neigh | 0.010861 | 0.010861 | 0.010861 | 0.0 | 1.00 Comm | 0.040842 | 0.040842 | 0.040842 | 0.0 | 3.76 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.07 Other | | 0.1174 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267194 -16.699971 -16.699971 39.877411 -27.444426 38.781442 108.29522 -16.699971 0 1267200 -16.700094 -16.700094 2.7249248 -11.212276 25.730153 -6.3431019 -16.700094 0 1267300 -16.700148 -16.700148 -1.9356901 -2.7912978 -3.7234838 0.70771125 -16.700148 0 1267400 -16.700149 -16.700149 -0.17261766 -0.1180259 -0.54279483 0.14296776 -16.700149 0 1267500 -16.700149 -16.700149 -0.14581056 -0.11070997 -0.27936327 -0.047358438 -16.700149 0 1267600 -16.700149 -16.700149 0.0027786379 0.0064883517 -0.0012719629 0.0031195251 -16.700149 0 1267700 -16.700149 -16.700149 0.00023442295 0.0002682428 6.4931641e-05 0.00037009441 -16.700149 0 1267800 -16.700149 -16.700149 1.4436783e-05 1.4330187e-05 3.4106757e-05 -5.1265954e-06 -16.700149 0 1267900 -16.700149 -16.700149 1.1522838e-06 1.1135773e-06 1.167787e-06 1.1754871e-06 -16.700149 0 1268000 -16.700149 -16.700149 1.404828e-08 -9.5183843e-08 1.0220626e-07 3.5122426e-08 -16.700149 0 1268023 -16.700149 -16.700149 -6.732711e-09 -5.8749781e-09 -1.1719373e-09 -1.3151218e-08 -16.700149 0 Loop time of 1.36117 on 1 procs for 829 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 = -16.6999714718 -16.7001487782 -16.7001487782 Force two-norm initial, final = 0.073511 1.16114e-11 Force max component initial, final = 0.0637414 7.74044e-12 Final line search alpha, max atom move = 1 7.74044e-12 Iterations, force evaluations = 829 1657 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.145 | 1.145 | 1.145 | 0.0 | 84.12 Neigh | 0.014093 | 0.014093 | 0.014093 | 0.0 | 1.04 Comm | 0.047583 | 0.047583 | 0.047583 | 0.0 | 3.50 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.02 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.07 Other | | 0.1533 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 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 : 1268023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268023 -16.696931 -16.696931 28.126712 -17.916495 25.625489 76.671143 -16.696931 0 1268100 -16.697019 -16.697019 0.14280509 2.1552778 5.5289788 -7.2558413 -16.697019 0 1268200 -16.69702 -16.69702 -0.023516234 0.012328482 -0.038881195 -0.043995987 -16.69702 0 1268300 -16.69702 -16.69702 -0.00041990758 -8.3363787e-05 -0.00057924964 -0.00059710931 -16.69702 0 1268378 -16.69702 -16.69702 -6.4426449e-08 2.762829e-07 -6.0551329e-07 1.3595105e-07 -16.69702 0 Loop time of 0.538066 on 1 procs for 355 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 = -16.6969307098 -16.6970198616 -16.6970198616 Force two-norm initial, final = 0.0514988 1.75603e-08 Force max component initial, final = 0.0451362 3.27371e-09 Final line search alpha, max atom move = 0.5 1.63686e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45132 | 0.45132 | 0.45132 | 0.0 | 83.88 Neigh | 0.0097084 | 0.0097084 | 0.0097084 | 0.0 | 1.80 Comm | 0.020027 | 0.020027 | 0.020027 | 0.0 | 3.72 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.02 Modify | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.07 Other | | 0.05655 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 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 : 1268378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268378 -16.695293 -16.695293 15.953725 -9.7477035 14.884998 42.723881 -16.695293 0 1268400 -16.695317 -16.695317 -9.5946924 -16.125565 2.4010436 -15.059556 -16.695317 0 1268500 -16.69532 -16.69532 -0.10741557 -0.09391485 -0.023882843 -0.20444901 -16.69532 0 1268600 -16.69532 -16.69532 0.001630152 0.0017058735 0.0011086151 0.0020759675 -16.69532 0 1268700 -16.69532 -16.69532 -1.8534558e-06 -2.6485076e-06 -2.3880783e-06 -5.2378149e-07 -16.69532 0 1268734 -16.69532 -16.69532 4.5831553e-09 -3.03279e-08 1.9609702e-08 2.4467664e-08 -16.69532 0 Loop time of 0.65467 on 1 procs for 356 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6952929961 -16.6953202063 -16.6953202063 Force two-norm initial, final = 0.0287094 2.21065e-09 Force max component initial, final = 0.0251549 5.10141e-10 Final line search alpha, max atom move = 0.5 2.55071e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55697 | 0.55697 | 0.55697 | 0.0 | 85.08 Neigh | 0.0066125 | 0.0066125 | 0.0066125 | 0.0 | 1.01 Comm | 0.035652 | 0.035652 | 0.035652 | 0.0 | 5.45 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.05 Other | | 0.05498 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63106 ave 63106 max 63106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63106 Ave neighs/atom = 544.017 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268734 -16.695097 -16.695097 2.1323838 -1.3310355 1.938287 5.7898997 -16.695097 0 1268800 -16.695097 -16.695097 0.00042351678 0.0075101089 -0.0052984255 -0.00094113312 -16.695097 0 1268900 -16.695097 -16.695097 -0.011276392 -0.0079415523 -0.0068988219 -0.018988803 -16.695097 0 1269000 -16.695097 -16.695097 -0.00033830862 -0.0012002364 -0.001275439 0.0014607495 -16.695097 0 1269100 -16.695097 -16.695097 -5.6028275e-06 -4.1018978e-05 2.9137488e-05 -4.9269926e-06 -16.695097 0 1269101 -16.695097 -16.695097 -5.6028275e-06 -4.1018978e-05 2.9137488e-05 -4.9269926e-06 -16.695097 0 Loop time of 0.610639 on 1 procs for 367 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 = -16.6950967445 -16.6950972918 -16.6950972918 Force two-norm initial, final = 0.00390075 1.55342e-07 Force max component initial, final = 0.00340924 3.4984e-08 Final line search alpha, max atom move = 0.5 1.7492e-08 Iterations, force evaluations = 367 733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51831 | 0.51831 | 0.51831 | 0.0 | 84.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034847 | 0.034847 | 0.034847 | 0.0 | 5.71 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.06 Other | | 0.05702 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 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 : 1269101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269101 -16.69634 -16.69634 -11.895616 5.0757936 -10.18804 -30.574603 -16.69634 0 1269200 -16.696354 -16.696354 -0.033942673 0.32436934 -0.59457655 0.16837919 -16.696354 0 1269300 -16.696354 -16.696354 0.031628726 0.053323062 0.0033062105 0.038256906 -16.696354 0 1269400 -16.696354 -16.696354 -0.011575391 0.027388979 -0.041230394 -0.020884756 -16.696354 0 1269500 -16.696354 -16.696354 0.0032657098 -0.0010425996 0.0021604452 0.0086792838 -16.696354 0 1269516 -16.696354 -16.696354 0.00011120402 -7.7381562e-05 -0.00025711165 0.00066810528 -16.696354 0 Loop time of 0.62354 on 1 procs for 415 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.696340255 -16.6963541541 -16.6963541541 Force two-norm initial, final = 0.0202204 5.80052e-07 Force max component initial, final = 0.0180033 3.93403e-07 Final line search alpha, max atom move = 1 3.93403e-07 Iterations, force evaluations = 415 829 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.532 | 0.532 | 0.532 | 0.0 | 85.32 Neigh | 0.001946 | 0.001946 | 0.001946 | 0.0 | 0.31 Comm | 0.022762 | 0.022762 | 0.022762 | 0.0 | 3.65 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.06 Other | | 0.06633 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 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 : 1269516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269516 -16.698998 -16.698998 -22.512858 15.912762 -20.91968 -62.531655 -16.698998 0 1269600 -16.69906 -16.69906 0.3233907 0.23180649 0.68171193 0.05665369 -16.69906 0 1269700 -16.69906 -16.69906 0.019676411 -0.032021813 0.017416879 0.073634166 -16.69906 0 1269800 -16.69906 -16.69906 0.025052386 0.035293808 0.0067351874 0.033128164 -16.69906 0 1269822 -16.69906 -16.69906 0.00057041958 -0.0073450749 0.00094481979 0.0081115139 -16.69906 0 Loop time of 0.484444 on 1 procs for 306 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6989976902 -16.6990602748 -16.6990602748 Force two-norm initial, final = 0.0421397 6.52458e-06 Force max component initial, final = 0.0368184 4.77612e-06 Final line search alpha, max atom move = 1 4.77612e-06 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40281 | 0.40281 | 0.40281 | 0.0 | 83.15 Neigh | 0.011217 | 0.011217 | 0.011217 | 0.0 | 2.32 Comm | 0.018285 | 0.018285 | 0.018285 | 0.0 | 3.77 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.01 Modify | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.07 Other | | 0.05175 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63090 ave 63090 max 63090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63090 Ave neighs/atom = 543.879 Neighbor list builds = 9 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 : 1269822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269822 -16.702978 -16.702978 -34.196589 22.961703 -32.444269 -93.1072 -16.702978 0 1269900 -16.703118 -16.703118 -0.15972087 0.092487542 -0.33980256 -0.23184758 -16.703118 0 1270000 -16.703118 -16.703118 -0.11577368 -0.096238107 -0.53541202 0.2843291 -16.703118 0 1270100 -16.703118 -16.703118 -0.004267767 0.011725622 -0.016954023 -0.0075749002 -16.703118 0 1270200 -16.703118 -16.703118 -4.467539e-05 -2.1089612e-05 -6.9415128e-05 -4.352143e-05 -16.703118 0 1270300 -16.703118 -16.703118 -1.0790304e-05 -8.3313324e-06 -9.0118849e-06 -1.5027694e-05 -16.703118 0 1270400 -16.703118 -16.703118 -3.5555516e-06 -2.6762599e-06 -3.6928768e-06 -4.2975183e-06 -16.703118 0 1270500 -16.703118 -16.703118 -2.712018e-07 -2.724696e-07 -3.0035045e-07 -2.4078535e-07 -16.703118 0 1270599 -16.703118 -16.703118 2.1079151e-09 4.2199342e-09 4.3296361e-09 -2.2258251e-09 -16.703118 0 Loop time of 1.60858 on 1 procs for 777 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.702977599 -16.7031178974 -16.7031178974 Force two-norm initial, final = 0.0628578 4.89728e-12 Force max component initial, final = 0.054815 2.54863e-12 Final line search alpha, max atom move = 1 2.54863e-12 Iterations, force evaluations = 777 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3803 | 1.3803 | 1.3803 | 0.0 | 85.81 Neigh | 0.0058646 | 0.0058646 | 0.0058646 | 0.0 | 0.36 Comm | 0.047497 | 0.047497 | 0.047497 | 0.0 | 2.95 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.05 Other | | 0.1739 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63114 ave 63114 max 63114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63114 Ave neighs/atom = 544.086 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 : 1270599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270599 -16.708093 -16.708093 -42.913368 30.944425 -42.986256 -116.69827 -16.708093 0 1270600 -16.708106 -16.708106 23.216947 41.642023 17.043937 10.964881 -16.708106 0 1270700 -16.708316 -16.708316 -6.6689701 -6.3732626 -9.4152044 -4.2184433 -16.708316 0 1270800 -16.708321 -16.708321 -0.3312493 -0.5628106 -0.43773279 0.0067955108 -16.708321 0 1270900 -16.708321 -16.708321 -0.16986524 0.022468834 -0.09219587 -0.4398687 -16.708321 0 1271000 -16.708321 -16.708321 0.0022891428 0.0093228513 -0.027671612 0.025216189 -16.708321 0 1271100 -16.708321 -16.708321 -0.0011185979 0.0024201185 -0.002917515 -0.0028583973 -16.708321 0 1271200 -16.708321 -16.708321 -0.00016984887 -4.1140726e-05 -0.00020946876 -0.00025893712 -16.708321 0 1271300 -16.708321 -16.708321 1.0386247e-06 3.3007394e-06 2.2320685e-06 -2.4169339e-06 -16.708321 0 1271305 -16.708321 -16.708321 5.866703e-09 7.0588277e-07 -8.2585132e-07 1.3756866e-07 -16.708321 0 Loop time of 1.36663 on 1 procs for 706 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7080932947 -16.7083207001 -16.7083207001 Force two-norm initial, final = 0.0795768 1.8044e-09 Force max component initial, final = 0.068692 4.86041e-10 Final line search alpha, max atom move = 0.5 2.4302e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1301 | 1.1301 | 1.1301 | 0.0 | 82.69 Neigh | 0.0092363 | 0.0092363 | 0.0092363 | 0.0 | 0.68 Comm | 0.053476 | 0.053476 | 0.053476 | 0.0 | 3.91 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.06 Other | | 0.1728 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 1271305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271305 -16.713979 -16.713979 -49.154089 39.255729 -52.774219 -133.94378 -16.713979 0 1271400 -16.714277 -16.714277 0.071960601 -0.12417072 0.46847509 -0.12842256 -16.714277 0 1271500 -16.714278 -16.714278 0.097838289 0.16080125 0.070398524 0.062315093 -16.714278 0 1271600 -16.714278 -16.714278 0.0081692511 0.040586094 -0.0045686937 -0.011509647 -16.714278 0 1271700 -16.714278 -16.714278 6.5010986e-05 4.8644642e-05 9.7294248e-05 4.9094067e-05 -16.714278 0 1271701 -16.714278 -16.714278 6.5010986e-05 4.8644642e-05 9.7294248e-05 4.9094067e-05 -16.714278 0 Loop time of 0.708568 on 1 procs for 396 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 = -16.7139792614 -16.7142778177 -16.7142778177 Force two-norm initial, final = 0.0924263 3.78479e-07 Force max component initial, final = 0.0788263 1.0349e-07 Final line search alpha, max atom move = 0.5 5.1745e-08 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57062 | 0.57062 | 0.57062 | 0.0 | 80.53 Neigh | 0.010602 | 0.010602 | 0.010602 | 0.0 | 1.50 Comm | 0.039605 | 0.039605 | 0.039605 | 0.0 | 5.59 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.06 Other | | 0.08718 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 1271701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271701 -16.720017 -16.720017 -49.583101 48.076375 -62.200478 -134.6252 -16.720017 0 1271800 -16.720324 -16.720324 0.02928401 0.025498277 0.10070664 -0.038352882 -16.720324 0 1271900 -16.720325 -16.720325 0.0020050008 0.015408145 0.063106911 -0.072500054 -16.720325 0 1272000 -16.720325 -16.720325 -0.09674231 -0.09972775 -0.069771434 -0.12072774 -16.720325 0 1272100 -16.720325 -16.720325 0.0076942781 0.010511703 0.0099300621 0.0026410695 -16.720325 0 1272200 -16.720325 -16.720325 0.010724289 0.0074069832 0.0035015605 0.021264323 -16.720325 0 1272276 -16.720325 -16.720325 0.0074252748 0.009516187 0.012156428 0.00060320924 -16.720325 0 Loop time of 1.02643 on 1 procs for 575 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 = -16.7200172292 -16.7203247186 -16.7203247186 Force two-norm initial, final = 0.0962536 1.10749e-05 Force max component initial, final = 0.0792081 7.1515e-06 Final line search alpha, max atom move = 1 7.1515e-06 Iterations, force evaluations = 575 1149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86119 | 0.86119 | 0.86119 | 0.0 | 83.90 Neigh | 0.010879 | 0.010879 | 0.010879 | 0.0 | 1.06 Comm | 0.035237 | 0.035237 | 0.035237 | 0.0 | 3.43 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.06 Other | | 0.1184 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 1272276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272276 -16.72517 -16.72517 -40.616018 58.264989 -69.100258 -111.01279 -16.72517 0 1272300 -16.725369 -16.725369 -3.1757776 -2.8244586 -0.81833973 -5.8845344 -16.725369 0 1272400 -16.725389 -16.725389 0.0095446297 0.18779373 -0.30241362 0.14325378 -16.725389 0 1272500 -16.72539 -16.72539 0.065848114 -0.12748728 0.20291161 0.12212001 -16.72539 0 1272600 -16.72539 -16.72539 0.070015478 0.1448025 0.012292992 0.052950943 -16.72539 0 1272700 -16.72539 -16.72539 0.021420293 0.033242866 0.049737592 -0.018719577 -16.72539 0 1272800 -16.72539 -16.72539 0.0033762229 0.011522385 0.016663077 -0.018056792 -16.72539 0 1272900 -16.72539 -16.72539 -0.0057788169 0.012291673 0.0073981787 -0.037026302 -16.72539 0 1273000 -16.72539 -16.72539 0.028328752 0.014277176 0.076400301 -0.00569122 -16.72539 0 1273100 -16.72539 -16.72539 -0.00091388183 -8.0953321e-05 -0.0026984299 3.7737724e-05 -16.72539 0 1273200 -16.72539 -16.72539 8.823308e-06 7.0519173e-06 1.0504203e-05 8.9138033e-06 -16.72539 0 1273300 -16.72539 -16.72539 -2.9842992e-06 -4.3147601e-06 2.2211882e-06 -6.8593256e-06 -16.72539 0 1273358 -16.72539 -16.72539 -2.230708e-07 -1.9010242e-07 -2.7772456e-07 -2.0138541e-07 -16.72539 0 Loop time of 1.96915 on 1 procs for 1082 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 = -16.7251701886 -16.7253896409 -16.7253896409 Force two-norm initial, final = 0.087733 2.35697e-10 Force max component initial, final = 0.0652998 1.6336e-10 Final line search alpha, max atom move = 1 1.6336e-10 Iterations, force evaluations = 1082 2161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.67 | 1.67 | 1.67 | 0.0 | 84.81 Neigh | 0.023807 | 0.023807 | 0.023807 | 0.0 | 1.21 Comm | 0.067678 | 0.067678 | 0.067678 | 0.0 | 3.44 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.01 Modify | 0.0011878 | 0.0011878 | 0.0011878 | 0.0 | 0.06 Other | | 0.2062 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273358 -16.727978 -16.727978 -21.354621 67.800715 -72.426922 -59.437655 -16.727978 0 1273400 -16.728046 -16.728046 -2.4609879 -1.0590765 2.4533528 -8.77724 -16.728046 0 1273500 -16.728048 -16.728048 0.1175908 0.96633389 -0.63794564 0.024384143 -16.728048 0 1273600 -16.728048 -16.728048 -0.14373081 -0.38969804 0.38730068 -0.42879507 -16.728048 0 1273700 -16.728048 -16.728048 0.094205951 0.31650372 -0.17575233 0.14186646 -16.728048 0 1273800 -16.728048 -16.728048 1.3009593e-05 0.0031813868 -0.0013434783 -0.0017988798 -16.728048 0 1273900 -16.728048 -16.728048 4.7687203e-05 7.6820642e-05 -3.0631344e-05 9.6872311e-05 -16.728048 0 1273915 -16.728048 -16.728048 -4.1545456e-06 -2.4864803e-05 -3.8853185e-05 5.1254351e-05 -16.728048 0 Loop time of 0.944876 on 1 procs for 557 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 = -16.7279779843 -16.7280482318 -16.7280482318 Force two-norm initial, final = 0.0692985 4.07136e-08 Force max component initial, final = 0.0425948 3.01441e-08 Final line search alpha, max atom move = 1 3.01441e-08 Iterations, force evaluations = 557 1113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78518 | 0.78518 | 0.78518 | 0.0 | 83.10 Neigh | 0.0029469 | 0.0029469 | 0.0029469 | 0.0 | 0.31 Comm | 0.03343 | 0.03343 | 0.03343 | 0.0 | 3.54 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.07 Other | | 0.1225 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 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 : 1273915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273915 -16.726855 -16.726855 10.475081 74.443534 -68.987437 25.969146 -16.726855 0 1274000 -16.726876 -16.726876 0.084239904 -0.36647908 0.24728699 0.3719118 -16.726876 0 1274098 -16.726876 -16.726876 0.008349725 0.0015253827 0.016640917 0.0068828753 -16.726876 0 Loop time of 0.315539 on 1 procs for 183 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7268550517 -16.7268759502 -16.7268759502 Force two-norm initial, final = 0.0618796 1.08166e-05 Force max component initial, final = 0.0437765 9.7885e-06 Final line search alpha, max atom move = 1 9.7885e-06 Iterations, force evaluations = 183 366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2653 | 0.2653 | 0.2653 | 0.0 | 84.08 Neigh | 0.0023839 | 0.0023839 | 0.0023839 | 0.0 | 0.76 Comm | 0.011667 | 0.011667 | 0.011667 | 0.0 | 3.70 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.01 Modify | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.07 Other | | 0.03595 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 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 : 1274098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274098 -16.720841 -16.720841 50.363732 74.157062 -59.448474 136.38261 -16.720841 0 1274100 -16.720869 -16.720869 5.9483393 5.5353089 34.620396 -22.310687 -16.720869 0 1274200 -16.721136 -16.721136 -0.014360173 -0.0038819244 -0.09337406 0.054175465 -16.721136 0 1274300 -16.721136 -16.721136 -0.0096164895 -0.036727519 -0.073583965 0.081462016 -16.721136 0 1274400 -16.721136 -16.721136 -9.0794537e-06 -8.1014144e-05 -3.162282e-05 8.5398603e-05 -16.721136 0 1274454 -16.721136 -16.721136 -9.3144649e-09 6.9787705e-07 -1.4225862e-06 6.9676575e-07 -16.721136 0 Loop time of 0.613857 on 1 procs for 356 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 = -16.7208407234 -16.7211359079 -16.7211359079 Force two-norm initial, final = 0.102404 3.7975e-08 Force max component initial, final = 0.0802033 7.71741e-09 Final line search alpha, max atom move = 0.5 3.85871e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51428 | 0.51428 | 0.51428 | 0.0 | 83.78 Neigh | 0.013225 | 0.013225 | 0.013225 | 0.0 | 2.15 Comm | 0.021882 | 0.021882 | 0.021882 | 0.0 | 3.56 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.06 Other | | 0.06398 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 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 : 1274454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274454 -16.71038 -16.71038 90.723387 66.818225 -44.908123 250.26006 -16.71038 0 1274500 -16.71126 -16.71126 -1.1479268 -13.043955 5.8617955 3.738379 -16.71126 0 1274600 -16.711284 -16.711284 0.23396691 -0.024026443 0.38754356 0.33838361 -16.711284 0 1274700 -16.711284 -16.711284 -0.37387002 -0.41276099 -0.43437387 -0.27447519 -16.711284 0 1274800 -16.711284 -16.711284 -0.0070062614 0.01325268 -0.26506833 0.23079686 -16.711284 0 1274900 -16.711284 -16.711284 -0.00047054181 -0.00064785919 0.0010918853 -0.0018556516 -16.711284 0 1275000 -16.711284 -16.711284 -2.1394902e-06 -5.4604673e-06 1.3303147e-06 -2.288318e-06 -16.711284 0 1275100 -16.711284 -16.711284 -1.6672266e-09 1.0808734e-08 3.5118885e-08 -5.0929298e-08 -16.711284 0 1275148 -16.711284 -16.711284 -5.0100413e-09 -1.5694985e-09 -1.4366202e-08 9.0557688e-10 -16.711284 0 Loop time of 1.24871 on 1 procs for 694 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7103804971 -16.7112842716 -16.7112842716 Force two-norm initial, final = 0.164164 9.29676e-12 Force max component initial, final = 0.147204 8.45467e-12 Final line search alpha, max atom move = 1 8.45467e-12 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0518 | 1.0518 | 1.0518 | 0.0 | 84.23 Neigh | 0.018864 | 0.018864 | 0.018864 | 0.0 | 1.51 Comm | 0.044016 | 0.044016 | 0.044016 | 0.0 | 3.52 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.06 Other | | 0.1331 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 1275148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275148 -16.697177 -16.697177 118.92899 50.879942 -30.19304 336.10008 -16.697177 0 1275200 -16.698681 -16.698681 -9.7153849 -2.8165303 -20.454345 -5.8752795 -16.698681 0 1275300 -16.698718 -16.698718 0.081124635 0.24177903 0.2501488 -0.24855393 -16.698718 0 1275400 -16.698719 -16.698719 -0.018309063 -0.083157103 -0.033445357 0.061675271 -16.698719 0 1275500 -16.698719 -16.698719 0.017086392 0.23564436 0.036787686 -0.22117287 -16.698719 0 1275600 -16.698719 -16.698719 0.0010631922 0.0010420543 0.00075176977 0.0013957524 -16.698719 0 1275663 -16.698719 -16.698719 3.4548519e-07 4.7669742e-07 6.6006742e-07 -1.0030928e-07 -16.698719 0 Loop time of 1.02696 on 1 procs for 515 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6971769644 -16.6987187314 -16.6987187314 Force two-norm initial, final = 0.213768 1.14603e-09 Force max component initial, final = 0.197771 3.88626e-10 Final line search alpha, max atom move = 0.5 1.94313e-10 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80494 | 0.80494 | 0.80494 | 0.0 | 78.38 Neigh | 0.028966 | 0.028966 | 0.028966 | 0.0 | 2.82 Comm | 0.056853 | 0.056853 | 0.056853 | 0.0 | 5.54 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.01 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.05 Other | | 0.1355 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63114 ave 63114 max 63114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63114 Ave neighs/atom = 544.086 Neighbor list builds = 23 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275663 -16.683125 -16.683125 132.26553 33.79381 -18.434713 381.43749 -16.683125 0 1275700 -16.684904 -16.684904 1.9065446 -9.4012009 6.2967449 8.8240896 -16.684904 0 1275800 -16.685029 -16.685029 0.57449542 0.40453051 0.41653957 0.90241618 -16.685029 0 1275900 -16.68503 -16.68503 -0.0046439655 0.010584528 -0.05079068 0.026274256 -16.68503 0 1276000 -16.68503 -16.68503 -0.031453427 -0.020331297 -0.023109331 -0.050919653 -16.68503 0 1276100 -16.68503 -16.68503 0.0019012742 -0.0024141892 0.0018268837 0.0062911281 -16.68503 0 1276200 -16.68503 -16.68503 -0.00039609466 0.0010016036 0.00023400049 -0.0024238881 -16.68503 0 1276300 -16.68503 -16.68503 9.6055437e-05 -0.00067773403 -0.0016876884 0.0026535887 -16.68503 0 1276369 -16.68503 -16.68503 -5.4862477e-07 -7.9253243e-07 9.0602931e-06 -9.9136349e-06 -16.68503 0 Loop time of 1.34068 on 1 procs for 706 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6831254796 -16.6850296143 -16.6850296143 Force two-norm initial, final = 0.240219 1.14819e-07 Force max component initial, final = 0.224566 2.69491e-08 Final line search alpha, max atom move = 0.5 1.34746e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1129 | 1.1129 | 1.1129 | 0.0 | 83.01 Neigh | 0.041844 | 0.041844 | 0.041844 | 0.0 | 3.12 Comm | 0.047136 | 0.047136 | 0.047136 | 0.0 | 3.52 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.06 Other | | 0.1378 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 Neighbor list builds = 29 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 : 1276369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276369 -16.669515 -16.669515 131.94669 15.003694 -9.9457012 390.78207 -16.669515 0 1276400 -16.671326 -16.671326 0.93627505 -14.12854 0.26903954 16.668325 -16.671326 0 1276500 -16.671465 -16.671465 0.20894475 2.2270015 -1.1047954 -0.49537182 -16.671465 0 1276600 -16.671466 -16.671466 0.047958475 0.24185502 -0.30012637 0.20214677 -16.671466 0 1276700 -16.671466 -16.671466 0.18980961 -0.097875313 0.067088544 0.6002156 -16.671466 0 1276800 -16.671466 -16.671466 0.009936883 0.009246942 0.011571651 0.0089920561 -16.671466 0 1276900 -16.671466 -16.671466 0.0028741156 0.0026202966 0.0099973316 -0.0039952812 -16.671466 0 1277000 -16.671466 -16.671466 -6.7706143e-06 0.00046524095 -8.2715899e-05 -0.0004028369 -16.671466 0 1277075 -16.671466 -16.671466 1.489735e-06 -8.3026288e-07 6.2416627e-06 -9.4219471e-07 -16.671466 0 Loop time of 1.22822 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6695150891 -16.6714660645 -16.6714660645 Force two-norm initial, final = 0.244959 1.51569e-07 Force max component initial, final = 0.230204 3.89204e-08 Final line search alpha, max atom move = 0.5 1.94602e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0078 | 1.0078 | 1.0078 | 0.0 | 82.06 Neigh | 0.036556 | 0.036556 | 0.036556 | 0.0 | 2.98 Comm | 0.046643 | 0.046643 | 0.046643 | 0.0 | 3.80 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.07 Other | | 0.1362 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62994 ave 62994 max 62994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62994 Ave neighs/atom = 543.052 Neighbor list builds = 31 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 : 1277075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277075 -16.65705 -16.65705 123.98714 1.8254749 -4.4043076 374.54025 -16.65705 0 1277100 -16.658672 -16.658672 1.9971758 -12.965438 31.906285 -12.949319 -16.658672 0 1277200 -16.658813 -16.658813 0.25078578 0.35065835 -0.47217875 0.87387774 -16.658813 0 1277300 -16.658814 -16.658814 0.094201191 -0.022871832 0.48737172 -0.18189632 -16.658814 0 1277400 -16.658814 -16.658814 0.039188522 -0.019782026 0.035567566 0.10178003 -16.658814 0 1277500 -16.658814 -16.658814 0.0013499604 -0.0065446684 0.012755305 -0.002160755 -16.658814 0 1277600 -16.658814 -16.658814 0.00042701152 0.00032843396 0.00024223345 0.00071036713 -16.658814 0 1277700 -16.658814 -16.658814 -0.00011729584 -7.5945418e-05 -8.0604054e-05 -0.00019533804 -16.658814 0 1277800 -16.658814 -16.658814 0.00010360169 0.0001709516 0.00017428603 -3.4432562e-05 -16.658814 0 1277820 -16.658814 -16.658814 5.8730861e-06 5.2595003e-06 5.7281387e-06 6.6316192e-06 -16.658814 0 Loop time of 1.51517 on 1 procs for 745 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 = -16.657049617 -16.658813976 -16.658813976 Force two-norm initial, final = 0.234302 1.83148e-08 Force max component initial, final = 0.220774 4.66273e-09 Final line search alpha, max atom move = 1 4.66273e-09 Iterations, force evaluations = 745 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2368 | 1.2368 | 1.2368 | 0.0 | 81.63 Neigh | 0.030689 | 0.030689 | 0.030689 | 0.0 | 2.03 Comm | 0.047154 | 0.047154 | 0.047154 | 0.0 | 3.11 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.02 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.06 Other | | 0.1994 | | | 13.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62978 ave 62978 max 62978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62978 Ave neighs/atom = 542.914 Neighbor list builds = 25 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277820 -16.645981 -16.645981 112.49373 -5.8051636 -1.4679053 344.75424 -16.645981 0 1277900 -16.647444 -16.647444 3.1496028 1.1297398 4.6150633 3.7040052 -16.647444 0 1278000 -16.647461 -16.647461 -0.011699317 0.10147938 -0.061667461 -0.074909869 -16.647461 0 1278100 -16.647461 -16.647461 -0.00046622137 -0.00046471372 0.0040006742 -0.0049346246 -16.647461 0 1278175 -16.647461 -16.647461 -1.7147792e-06 -1.0680635e-05 -4.1874126e-05 4.7410424e-05 -16.647461 0 Loop time of 0.708215 on 1 procs for 355 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.645981358 -16.6474614181 -16.6474614181 Force two-norm initial, final = 0.215365 4.3913e-07 Force max component initial, final = 0.20334 7.42003e-08 Final line search alpha, max atom move = 0.5 3.71002e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56296 | 0.56296 | 0.56296 | 0.0 | 79.49 Neigh | 0.02642 | 0.02642 | 0.02642 | 0.0 | 3.73 Comm | 0.040126 | 0.040126 | 0.040126 | 0.0 | 5.67 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.06 Other | | 0.07822 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 Neighbor list builds = 23 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 : 1278175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278175 -16.636404 -16.636404 100.11728 -9.0238959 0.033749342 309.34199 -16.636404 0 1278200 -16.637459 -16.637459 -4.3099872 -2.807713 -5.8025392 -4.3197095 -16.637459 0 1278300 -16.637578 -16.637578 -0.07383064 -0.024595763 -0.034421607 -0.16247455 -16.637578 0 1278400 -16.637578 -16.637578 -0.027415731 -0.051984007 -0.051544004 0.021280819 -16.637578 0 1278500 -16.637578 -16.637578 -2.2441862e-06 7.5056677e-06 -6.9079873e-06 -7.330239e-06 -16.637578 0 1278600 -16.637578 -16.637578 -2.7977792e-07 -3.4467487e-07 -2.3468454e-07 -2.5997435e-07 -16.637578 0 1278700 -16.637578 -16.637578 -1.605379e-09 -1.6726907e-09 -1.2651285e-09 -1.8783179e-09 -16.637578 0 1278712 -16.637578 -16.637578 2.3938077e-09 2.9583425e-09 3.726158e-09 4.9692254e-10 -16.637578 0 Loop time of 1.33955 on 1 procs for 537 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 = -16.6364039316 -16.6375784051 -16.6375784051 Force two-norm initial, final = 0.19288 2.86879e-12 Force max component initial, final = 0.182559 2.20005e-12 Final line search alpha, max atom move = 1 2.20005e-12 Iterations, force evaluations = 537 1073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1021 | 1.1021 | 1.1021 | 0.0 | 82.28 Neigh | 0.018438 | 0.018438 | 0.018438 | 0.0 | 1.38 Comm | 0.046384 | 0.046384 | 0.046384 | 0.0 | 3.46 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.05 Other | | 0.1718 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62842 ave 62842 max 62842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62842 Ave neighs/atom = 541.741 Neighbor list builds = 15 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 : 1278712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278712 -16.628306 -16.628306 83.533958 -13.700788 1.095035 263.20763 -16.628306 0 1278800 -16.629169 -16.629169 2.4077686 3.2779666 1.635456 2.3098831 -16.629169 0 1278900 -16.629176 -16.629176 0.33355029 0.96790965 0.19275132 -0.16001009 -16.629176 0 1279000 -16.629176 -16.629176 0.023013375 0.0091602387 0.058627188 0.0012526977 -16.629176 0 1279100 -16.629176 -16.629176 -0.00081116604 -0.025884783 0.018054964 0.0053963214 -16.629176 0 1279200 -16.629176 -16.629176 -0.026736355 -0.029880915 -0.028342528 -0.021985622 -16.629176 0 1279300 -16.629176 -16.629176 -0.00016665659 6.331433e-06 -3.4501621e-05 -0.00047179957 -16.629176 0 1279321 -16.629176 -16.629176 6.6149901e-05 0.00037097941 -0.0001887352 1.6205496e-05 -16.629176 0 Loop time of 1.0657 on 1 procs for 609 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6283062142 -16.6291761676 -16.6291761676 Force two-norm initial, final = 0.164295 2.48361e-07 Force max component initial, final = 0.155415 2.19164e-07 Final line search alpha, max atom move = 1 2.19164e-07 Iterations, force evaluations = 609 1217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87787 | 0.87787 | 0.87787 | 0.0 | 82.38 Neigh | 0.026112 | 0.026112 | 0.026112 | 0.0 | 2.45 Comm | 0.040296 | 0.040296 | 0.040296 | 0.0 | 3.78 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.07 Other | | 0.1205 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 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 : 1279321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279321 -16.621585 -16.621585 68.739944 -15.092541 1.3202128 219.99216 -16.621585 0 1279400 -16.622197 -16.622197 -0.56828326 -1.811633 4.2997552 -4.192972 -16.622197 0 1279500 -16.622199 -16.622199 0.79239765 1.5151927 0.87042143 -0.008421125 -16.622199 0 1279600 -16.622199 -16.622199 0.083077702 -0.18647421 0.18920845 0.24649886 -16.622199 0 1279700 -16.6222 -16.6222 0.0097065525 -0.029243789 -0.0096154392 0.067978886 -16.6222 0 1279800 -16.6222 -16.6222 0.00034179138 0.00021603547 -0.00015425556 0.00096359425 -16.6222 0 1279900 -16.6222 -16.6222 4.9325584e-06 8.0088686e-06 2.8279597e-06 3.9608468e-06 -16.6222 0 1280000 -16.6222 -16.6222 1.9204261e-08 1.6783228e-08 2.5423367e-08 1.5406187e-08 -16.6222 0 1280100 -16.6222 -16.6222 -3.7957844e-10 -1.5872709e-10 -3.6781816e-10 -6.1219006e-10 -16.6222 0 1280170 -16.6222 -16.6222 1.334382e-10 1.6850828e-10 2.0692929e-10 2.4877015e-11 -16.6222 0 Loop time of 1.5288 on 1 procs for 849 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6215851581 -16.622199575 -16.622199575 Force two-norm initial, final = 0.13736 2.13545e-13 Force max component initial, final = 0.129958 1.22284e-13 Final line search alpha, max atom move = 1 1.22284e-13 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2785 | 1.2785 | 1.2785 | 0.0 | 83.62 Neigh | 0.017776 | 0.017776 | 0.017776 | 0.0 | 1.16 Comm | 0.055502 | 0.055502 | 0.055502 | 0.0 | 3.63 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.06 Other | | 0.1759 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280170 -16.616177 -16.616177 55.717317 -12.785256 1.749662 178.18754 -16.616177 0 1280200 -16.616551 -16.616551 5.1784099 0.64937514 1.3038203 13.582034 -16.616551 0 1280300 -16.616584 -16.616584 0.17510638 0.38365862 -0.12364498 0.26530551 -16.616584 0 1280400 -16.616584 -16.616584 0.078579027 -0.31044976 0.29492477 0.25126207 -16.616584 0 1280500 -16.616584 -16.616584 0.06425159 0.085928198 -0.084382338 0.19120891 -16.616584 0 1280600 -16.616584 -16.616584 -0.0025617536 -0.01223699 -0.0032054109 0.00775714 -16.616584 0 1280700 -16.616584 -16.616584 0.0010652883 0.00023903691 0.001621239 0.0013355889 -16.616584 0 1280800 -16.616584 -16.616584 3.0662626e-05 0.00011082614 5.4352415e-05 -7.319068e-05 -16.616584 0 1280900 -16.616584 -16.616584 8.4343504e-06 8.6988198e-06 4.646542e-06 1.195769e-05 -16.616584 0 1280907 -16.616584 -16.616584 -1.5288886e-06 -1.5102655e-07 -3.8067722e-07 -4.0549621e-06 -16.616584 0 Loop time of 1.2779 on 1 procs for 737 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 = -16.6161769823 -16.6165844101 -16.6165844101 Force two-norm initial, final = 0.111207 2.53601e-09 Force max component initial, final = 0.105304 2.39639e-09 Final line search alpha, max atom move = 1 2.39639e-09 Iterations, force evaluations = 737 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0629 | 1.0629 | 1.0629 | 0.0 | 83.17 Neigh | 0.026272 | 0.026272 | 0.026272 | 0.0 | 2.06 Comm | 0.046747 | 0.046747 | 0.046747 | 0.0 | 3.66 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.06 Other | | 0.141 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 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 : 1280907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280907 -16.612017 -16.612017 41.567497 -12.161004 0.2207874 136.64271 -16.612017 0 1281000 -16.612261 -16.612261 -0.65825148 -0.33389498 -2.075213 0.43435348 -16.612261 0 1281100 -16.612261 -16.612261 0.38956028 0.51606468 0.46493679 0.18767937 -16.612261 0 1281200 -16.612261 -16.612261 -0.040444195 -0.069295387 0.035764538 -0.087801738 -16.612261 0 1281286 -16.612261 -16.612261 0.0076839396 0.0071911836 0.0086047398 0.0072558955 -16.612261 0 Loop time of 0.643861 on 1 procs for 379 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 = -16.6120166984 -16.6122606569 -16.6122606569 Force two-norm initial, final = 0.0853709 9.15893e-06 Force max component initial, final = 0.0807789 5.08802e-06 Final line search alpha, max atom move = 1 5.08802e-06 Iterations, force evaluations = 379 757 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53525 | 0.53525 | 0.53525 | 0.0 | 83.13 Neigh | 0.01081 | 0.01081 | 0.01081 | 0.0 | 1.68 Comm | 0.024332 | 0.024332 | 0.024332 | 0.0 | 3.78 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.07 Other | | 0.07298 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281286 -16.609039 -16.609039 29.736772 -8.6722746 0.88102566 97.001565 -16.609039 0 1281300 -16.609146 -16.609146 1.8363152 3.4048875 3.9421306 -1.8380725 -16.609146 0 1281400 -16.609165 -16.609165 0.47574931 0.73209829 0.29118813 0.40396152 -16.609165 0 1281500 -16.609165 -16.609165 -0.0089622294 0.025680713 -0.012734465 -0.039832936 -16.609165 0 1281571 -16.609165 -16.609165 0.0036161931 0.0047974849 -0.0031647985 0.009215893 -16.609165 0 Loop time of 0.481786 on 1 procs for 285 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6090390382 -16.6091649563 -16.6091649563 Force two-norm initial, final = 0.0606214 6.81641e-06 Force max component initial, final = 0.0573589 5.44956e-06 Final line search alpha, max atom move = 1 5.44956e-06 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40404 | 0.40404 | 0.40404 | 0.0 | 83.86 Neigh | 0.0050008 | 0.0050008 | 0.0050008 | 0.0 | 1.04 Comm | 0.018042 | 0.018042 | 0.018042 | 0.0 | 3.74 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.07 Other | | 0.05431 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62954 ave 62954 max 62954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62954 Ave neighs/atom = 542.707 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 : 1281571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281571 -16.607204 -16.607204 17.341167 -6.6851344 -0.10304507 58.81168 -16.607204 0 1281600 -16.607249 -16.607249 2.6942732 9.5609167 4.5930524 -6.0711495 -16.607249 0 1281700 -16.607252 -16.607252 -0.12399656 -0.18699844 -0.10967428 -0.075316977 -16.607252 0 1281800 -16.607252 -16.607252 -0.0024817953 0.00049804901 -0.0016709828 -0.0062724522 -16.607252 0 1281900 -16.607252 -16.607252 0.0010967153 0.0020208604 0.00064121585 0.00062806964 -16.607252 0 1282000 -16.607252 -16.607252 -6.8271303e-05 -5.0844268e-05 -0.00024383856 8.986892e-05 -16.607252 0 1282100 -16.607252 -16.607252 -4.842365e-05 -0.00018573146 0.00010417701 -6.37165e-05 -16.607252 0 1282200 -16.607252 -16.607252 -1.0150434e-05 2.0089163e-05 -2.2766027e-05 -2.7774438e-05 -16.607252 0 1282277 -16.607252 -16.607252 1.8063512e-08 -7.1939429e-08 1.7180463e-07 -4.5674667e-08 -16.607252 0 Loop time of 1.15193 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 = -16.6072039591 -16.607251649 -16.607251649 Force two-norm initial, final = 0.0368608 3.62533e-09 Force max component initial, final = 0.034783 8.10986e-10 Final line search alpha, max atom move = 0.5 4.05493e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97613 | 0.97613 | 0.97613 | 0.0 | 84.74 Neigh | 0.0038447 | 0.0038447 | 0.0038447 | 0.0 | 0.33 Comm | 0.04274 | 0.04274 | 0.04274 | 0.0 | 3.71 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.07 Other | | 0.1282 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282277 -16.606491 -16.606491 7.6921249 -0.98529022 0.1084507 23.953214 -16.606491 0 1282300 -16.606498 -16.606498 -0.48710004 -0.02279451 -0.7412508 -0.69725481 -16.606498 0 1282400 -16.606499 -16.606499 0.24756274 0.17322023 0.37178585 0.19768214 -16.606499 0 1282500 -16.606499 -16.606499 0.044028931 0.0088792977 0.10761102 0.01559648 -16.606499 0 1282600 -16.606499 -16.606499 0.01245478 0.019604642 0.017584848 0.00017484914 -16.606499 0 1282632 -16.606499 -16.606499 7.9721664e-06 -0.00040934834 0.00040849219 2.4772656e-05 -16.606499 0 Loop time of 0.583865 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.606491303 -16.6064990466 -16.6064990466 Force two-norm initial, final = 0.0148949 1.03717e-06 Force max component initial, final = 0.0141682 2.4214e-07 Final line search alpha, max atom move = 0.5 1.2107e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49341 | 0.49341 | 0.49341 | 0.0 | 84.51 Neigh | 0.0028391 | 0.0028391 | 0.0028391 | 0.0 | 0.49 Comm | 0.021765 | 0.021765 | 0.021765 | 0.0 | 3.73 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.07 Other | | 0.06539 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 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 : 1282632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282632 -16.606882 -16.606882 -2.4743041 2.0378558 0.94956416 -10.410332 -16.606882 0 1282700 -16.606884 -16.606884 0.40535287 0.33839299 0.37398735 0.50367828 -16.606884 0 1282800 -16.606884 -16.606884 -0.036891394 -0.049217095 -0.014945615 -0.046511473 -16.606884 0 1282900 -16.606884 -16.606884 0.027878486 0.047128805 0.0054097245 0.031096929 -16.606884 0 1283000 -16.606884 -16.606884 0.0091267107 0.0082246172 0.0093520877 0.0098034273 -16.606884 0 1283002 -16.606884 -16.606884 -4.5590322e-05 -1.2161037e-05 -7.2043212e-05 -5.2566717e-05 -16.606884 0 Loop time of 0.660384 on 1 procs for 370 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 = -16.6068819999 -16.6068838011 -16.6068838011 Force two-norm initial, final = 0.00667842 8.331e-07 Force max component initial, final = 0.00615798 1.70738e-07 Final line search alpha, max atom move = 0.5 8.5369e-08 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56464 | 0.56464 | 0.56464 | 0.0 | 85.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023441 | 0.023441 | 0.023441 | 0.0 | 3.55 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.07 Other | | 0.07174 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 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 : 1283002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283002 -16.608383 -16.608383 -13.539555 3.9055561 0.13010085 -44.654323 -16.608383 0 1283100 -16.608412 -16.608412 0.10182135 -0.69193183 -0.38810056 1.3854964 -16.608412 0 1283200 -16.608412 -16.608412 0.22448648 0.35495322 0.35305023 -0.034544008 -16.608412 0 1283300 -16.608412 -16.608412 -0.057030236 -0.045899957 -0.0023170681 -0.12287368 -16.608412 0 1283400 -16.608412 -16.608412 0.00052987037 -0.0010218433 0.00083050221 0.0017809522 -16.608412 0 1283500 -16.608412 -16.608412 9.2898055e-05 0.00027848239 -0.00012227614 0.00012248791 -16.608412 0 1283600 -16.608412 -16.608412 3.8554261e-06 -8.5580603e-05 1.4297284e-07 9.7003908e-05 -16.608412 0 1283700 -16.608412 -16.608412 2.0239728e-05 6.0009496e-05 7.7270938e-05 -7.6561249e-05 -16.608412 0 1283709 -16.608412 -16.608412 -2.1381529e-07 -4.1669957e-07 -1.506208e-08 -2.0968423e-07 -16.608412 0 Loop time of 1.19894 on 1 procs for 707 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 = -16.6083828266 -16.6084124428 -16.6084124428 Force two-norm initial, final = 0.0279531 1.50821e-08 Force max component initial, final = 0.0264136 3.08158e-09 Final line search alpha, max atom move = 0.5 1.54079e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0134 | 1.0134 | 1.0134 | 0.0 | 84.52 Neigh | 0.0078869 | 0.0078869 | 0.0078869 | 0.0 | 0.66 Comm | 0.044121 | 0.044121 | 0.044121 | 0.0 | 3.68 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.06 Other | | 0.1326 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 1283709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283709 -16.611015 -16.611015 -25.143368 6.4296378 -1.4763243 -80.383417 -16.611015 0 1283800 -16.611106 -16.611106 0.50267341 -0.2813865 3.4034243 -1.6140176 -16.611106 0 1283900 -16.611108 -16.611108 0.16636209 0.79536254 -0.070390492 -0.22588577 -16.611108 0 1284000 -16.611108 -16.611108 -0.18167844 -0.10103332 0.09703894 -0.54104092 -16.611108 0 1284100 -16.611108 -16.611108 0.18003802 0.30829989 0.044526177 0.18728799 -16.611108 0 1284200 -16.611108 -16.611108 -0.01404346 -0.012665337 -0.006711539 -0.022753503 -16.611108 0 1284300 -16.611108 -16.611108 0.00027251983 0.00031865189 -0.00032244832 0.00082135591 -16.611108 0 1284384 -16.611108 -16.611108 -0.00044947138 -0.00041083043 -0.00067659072 -0.00026099298 -16.611108 0 Loop time of 1.18793 on 1 procs for 675 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 = -16.6110153779 -16.61110843 -16.61110843 Force two-norm initial, final = 0.0501336 4.95358e-07 Force max component initial, final = 0.0475435 4.00116e-07 Final line search alpha, max atom move = 1 4.00116e-07 Iterations, force evaluations = 675 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0018 | 1.0018 | 1.0018 | 0.0 | 84.33 Neigh | 0.0090625 | 0.0090625 | 0.0090625 | 0.0 | 0.76 Comm | 0.043308 | 0.043308 | 0.043308 | 0.0 | 3.65 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.06 Other | | 0.1328 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284384 -16.614825 -16.614825 -34.438834 9.7288146 -0.71572284 -112.32959 -16.614825 0 1284400 -16.61498 -16.61498 -24.83574 -18.715871 -24.645493 -31.145855 -16.61498 0 1284500 -16.615011 -16.615011 -0.19725473 -1.0132532 3.1368573 -2.7153683 -16.615011 0 1284600 -16.615013 -16.615013 0.18668217 1.4478228 -0.78508228 -0.10269403 -16.615013 0 1284700 -16.615013 -16.615013 -0.061137254 -0.49966819 0.13602014 0.18023629 -16.615013 0 1284800 -16.615013 -16.615013 0.041370359 -0.0068364036 -0.024525795 0.15547328 -16.615013 0 1284900 -16.615013 -16.615013 0.0024958907 -0.005286511 0.00018188359 0.0125923 -16.615013 0 1284996 -16.615013 -16.615013 0.0019038293 0.0015760427 0.0039460458 0.00018939941 -16.615013 0 Loop time of 1.21638 on 1 procs for 612 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 = -16.6148250276 -16.615013274 -16.615013274 Force two-norm initial, final = 0.0701723 2.86898e-06 Force max component initial, final = 0.0664273 2.33305e-06 Final line search alpha, max atom move = 1 2.33305e-06 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99864 | 0.99864 | 0.99864 | 0.0 | 82.10 Neigh | 0.021194 | 0.021194 | 0.021194 | 0.0 | 1.74 Comm | 0.041033 | 0.041033 | 0.041033 | 0.0 | 3.37 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.06 Other | | 0.1546 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 1284996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284996 -16.619866 -16.619866 -45.365627 10.982145 -1.1447849 -145.93424 -16.619866 0 1285000 -16.620053 -16.620053 70.974717 80.337125 108.00563 24.581398 -16.620053 0 1285100 -16.620187 -16.620187 0.99855091 0.053713374 -0.08556942 3.0275088 -16.620187 0 1285200 -16.620188 -16.620188 0.29217316 0.012297553 0.1590453 0.70517663 -16.620188 0 1285300 -16.620188 -16.620188 -0.010355577 -0.15148149 0.084163206 0.036251556 -16.620188 0 1285400 -16.620188 -16.620188 0.0013846779 0.00046725118 0.00050984578 0.0031769368 -16.620188 0 1285415 -16.620188 -16.620188 -1.152369e-05 0.00021546974 -0.00024697191 -3.0688988e-06 -16.620188 0 Loop time of 0.738908 on 1 procs for 419 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6198664658 -16.6201878826 -16.6201878826 Force two-norm initial, final = 0.0910613 2.25556e-07 Force max component initial, final = 0.0862797 1.45976e-07 Final line search alpha, max atom move = 1 1.45976e-07 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59294 | 0.59294 | 0.59294 | 0.0 | 80.25 Neigh | 0.035985 | 0.035985 | 0.035985 | 0.0 | 4.87 Comm | 0.028549 | 0.028549 | 0.028549 | 0.0 | 3.86 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.07 Other | | 0.0808 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62923 ave 62923 max 62923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62923 Ave neighs/atom = 542.44 Neighbor list builds = 27 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 : 1285415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285415 -16.626207 -16.626207 -56.593204 11.395082 -2.296925 -178.87777 -16.626207 0 1285500 -16.626693 -16.626693 0.090619541 5.9629594 -0.99386746 -4.6972333 -16.626693 0 1285600 -16.626699 -16.626699 -0.23199015 -0.58390955 -0.26119192 0.14913101 -16.626699 0 1285700 -16.626699 -16.626699 0.042253941 -0.0053526508 0.03240466 0.099709814 -16.626699 0 1285800 -16.626699 -16.626699 -0.0032818483 -0.00056869899 -0.010533706 0.0012568603 -16.626699 0 1285900 -16.626699 -16.626699 0.0032348712 0.001447838 0.005395906 0.0028608696 -16.626699 0 1286000 -16.626699 -16.626699 0.00035693063 0.0017253739 -6.7987309e-06 -0.00064778325 -16.626699 0 1286088 -16.626699 -16.626699 2.8183138e-05 5.1523828e-05 -9.9098244e-06 4.293541e-05 -16.626699 0 Loop time of 1.17421 on 1 procs for 673 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 = -16.6262070351 -16.626698889 -16.626698889 Force two-norm initial, final = 0.111558 4.4063e-08 Force max component initial, final = 0.105724 3.04401e-08 Final line search alpha, max atom move = 1 3.04401e-08 Iterations, force evaluations = 673 1345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96598 | 0.96598 | 0.96598 | 0.0 | 82.27 Neigh | 0.023178 | 0.023178 | 0.023178 | 0.0 | 1.97 Comm | 0.042778 | 0.042778 | 0.042778 | 0.0 | 3.64 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.06 Other | | 0.1414 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62907 ave 62907 max 62907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62907 Ave neighs/atom = 542.302 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 : 1286088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286088 -16.633919 -16.633919 -66.27287 11.254318 -0.52684791 -209.54608 -16.633919 0 1286100 -16.634479 -16.634479 -7.6479455 8.4169744 -10.523983 -20.836828 -16.634479 0 1286200 -16.634613 -16.634613 0.40851079 0.2042733 0.24868032 0.77257873 -16.634613 0 1286300 -16.634614 -16.634614 0.073704393 0.053478057 0.17479978 -0.007164658 -16.634614 0 1286400 -16.634614 -16.634614 -9.4521582e-05 0.00048608906 0.00050616516 -0.001275819 -16.634614 0 1286443 -16.634614 -16.634614 -9.5998284e-06 -3.5297706e-05 5.6905167e-06 8.0770397e-07 -16.634614 0 Loop time of 0.626819 on 1 procs for 355 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 = -16.6339192851 -16.6346142142 -16.6346142142 Force two-norm initial, final = 0.130728 4.76626e-07 Force max component initial, final = 0.123804 1.21739e-07 Final line search alpha, max atom move = 0.5 6.08694e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50752 | 0.50752 | 0.50752 | 0.0 | 80.97 Neigh | 0.02591 | 0.02591 | 0.02591 | 0.0 | 4.13 Comm | 0.02409 | 0.02409 | 0.02409 | 0.0 | 3.84 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.06 Other | | 0.06881 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62931 ave 62931 max 62931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62931 Ave neighs/atom = 542.509 Neighbor list builds = 23 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 : 1286443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286443 -16.643061 -16.643061 -75.838198 10.445338 1.1188186 -239.07875 -16.643061 0 1286500 -16.643954 -16.643954 5.4504267 15.624885 -9.9822084 10.708603 -16.643954 0 1286600 -16.64399 -16.64399 0.10429334 1.3726225 0.25459891 -1.3143413 -16.64399 0 1286700 -16.643991 -16.643991 -0.028085084 0.13232275 0.022604587 -0.23918259 -16.643991 0 1286800 -16.643991 -16.643991 3.7808202e-05 -0.00013309864 0.00024313594 3.3873048e-06 -16.643991 0 1286900 -16.643991 -16.643991 -0.00091538819 -0.0006346248 -0.00088016135 -0.0012313784 -16.643991 0 1287000 -16.643991 -16.643991 -6.8717169e-05 -0.00012580965 -0.0001559481 7.5606245e-05 -16.643991 0 1287100 -16.643991 -16.643991 3.6239445e-05 -1.7714831e-05 1.8699667e-05 0.0001077335 -16.643991 0 1287153 -16.643991 -16.643991 -5.2385695e-09 2.1346317e-07 3.9305428e-07 -6.2223315e-07 -16.643991 0 Loop time of 1.20214 on 1 procs for 710 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 = -16.6430611266 -16.6439905219 -16.6439905219 Force two-norm initial, final = 0.14922 4.18374e-09 Force max component initial, final = 0.14119 1.01492e-09 Final line search alpha, max atom move = 0.5 5.07459e-10 Iterations, force evaluations = 710 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99032 | 0.99032 | 0.99032 | 0.0 | 82.38 Neigh | 0.032453 | 0.032453 | 0.032453 | 0.0 | 2.70 Comm | 0.04554 | 0.04554 | 0.04554 | 0.0 | 3.79 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.06 Other | | 0.1328 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62892 ave 62892 max 62892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62892 Ave neighs/atom = 542.172 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287153 -16.653653 -16.653653 -87.904462 4.9144808 0.97754043 -269.60541 -16.653653 0 1287200 -16.654805 -16.654805 -2.574473 -2.3222844 -4.9585961 -0.44253859 -16.654805 0 1287300 -16.654844 -16.654844 0.03554854 1.9616419 -2.5279534 0.67295711 -16.654844 0 1287400 -16.654846 -16.654846 0.67979212 -0.58381984 1.8670546 0.75614161 -16.654846 0 1287500 -16.654846 -16.654846 0.075334065 0.054651427 0.24936581 -0.078015038 -16.654846 0 1287600 -16.654846 -16.654846 -0.011603654 -0.02533122 -0.0040693458 -0.0054103953 -16.654846 0 1287700 -16.654846 -16.654846 -0.0022732679 -0.0040834137 0.001124357 -0.0038607468 -16.654846 0 1287800 -16.654846 -16.654846 0.00032841974 0.0065111394 -0.004583563 -0.0009423172 -16.654846 0 1287900 -16.654846 -16.654846 0.00061219303 -0.00071527785 0.00074658811 0.0018052688 -16.654846 0 1288000 -16.654846 -16.654846 0.00012319611 0.00018394599 7.7550004e-05 0.00010809235 -16.654846 0 1288100 -16.654846 -16.654846 1.0307733e-06 1.1844995e-06 1.1745607e-06 7.3325985e-07 -16.654846 0 1288200 -16.654846 -16.654846 1.9452361e-08 -4.0872676e-08 2.2101137e-07 -1.2178161e-07 -16.654846 0 1288300 -16.654846 -16.654846 3.356828e-08 3.8611004e-08 3.3513371e-08 2.8580467e-08 -16.654846 0 1288342 -16.654846 -16.654846 -5.0190369e-09 -1.2001837e-09 1.2201632e-09 -1.507709e-08 -16.654846 0 Loop time of 1.96627 on 1 procs for 1189 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6536527087 -16.6548458501 -16.6548458501 Force two-norm initial, final = 0.168112 9.55289e-12 Force max component initial, final = 0.159137 8.8996e-12 Final line search alpha, max atom move = 1 8.8996e-12 Iterations, force evaluations = 1189 2375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6361 | 1.6361 | 1.6361 | 0.0 | 83.21 Neigh | 0.030809 | 0.030809 | 0.030809 | 0.0 | 1.57 Comm | 0.074746 | 0.074746 | 0.074746 | 0.0 | 3.80 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.02 Modify | 0.0013664 | 0.0013664 | 0.0013664 | 0.0 | 0.07 Other | | 0.2229 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8635 ave 8635 max 8635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62994 ave 62994 max 62994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62994 Ave neighs/atom = 543.052 Neighbor list builds = 23 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 : 1288342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288342 -16.665639 -16.665639 -96.114164 0.098294944 2.3795594 -290.82035 -16.665639 0 1288400 -16.667042 -16.667042 2.2890431 1.7429804 -0.6366916 5.7608405 -16.667042 0 1288500 -16.667069 -16.667069 2.2051252 3.8420075 2.9733549 -0.19998677 -16.667069 0 1288600 -16.66707 -16.66707 -0.33093215 -2.1469573 0.1467272 1.0074336 -16.66707 0 1288700 -16.66707 -16.66707 0.027553458 0.087027472 -0.0083321341 0.0039650361 -16.66707 0 1288800 -16.66707 -16.66707 -0.0094783707 0.012060313 -0.015747359 -0.024748066 -16.66707 0 1288900 -16.66707 -16.66707 -0.00046945555 -0.0005787845 -2.0007101e-05 -0.00080957505 -16.66707 0 1289000 -16.66707 -16.66707 -0.00012635795 -0.00088067231 0.00024598554 0.00025561292 -16.66707 0 1289100 -16.66707 -16.66707 -6.7357986e-06 -1.250822e-05 8.7809882e-08 -7.7869861e-06 -16.66707 0 1289115 -16.66707 -16.66707 9.4877674e-05 0.00010940459 0.00015348257 2.174586e-05 -16.66707 0 Loop time of 1.27722 on 1 procs for 773 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6656393426 -16.667070455 -16.667070455 Force two-norm initial, final = 0.181601 1.13679e-07 Force max component initial, final = 0.171563 9.04947e-08 Final line search alpha, max atom move = 1 9.04947e-08 Iterations, force evaluations = 773 1545 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0474 | 1.0474 | 1.0474 | 0.0 | 82.01 Neigh | 0.036349 | 0.036349 | 0.036349 | 0.0 | 2.85 Comm | 0.04922 | 0.04922 | 0.04922 | 0.0 | 3.85 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.02 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.07 Other | | 0.1431 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 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 : 1289115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289115 -16.678738 -16.678738 -102.96798 -9.1864918 5.4891194 -305.20656 -16.678738 0 1289200 -16.680351 -16.680351 -0.2981473 -0.85345985 0.2455616 -0.28654366 -16.680351 0 1289300 -16.680358 -16.680358 0.05972232 -0.29564819 0.16143621 0.31337895 -16.680358 0 1289400 -16.680358 -16.680358 -0.23912624 -0.12386577 0.11538677 -0.70889973 -16.680358 0 1289500 -16.680358 -16.680358 0.21692842 0.27608066 0.21702177 0.15768284 -16.680358 0 1289600 -16.680358 -16.680358 0.0008088569 0.00034553377 0.00012507921 0.0019559577 -16.680358 0 1289608 -16.680358 -16.680358 9.6345723e-05 0.00036657046 -0.00023891272 0.00016137944 -16.680358 0 Loop time of 0.836584 on 1 procs for 493 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6787384726 -16.6803583251 -16.6803583251 Force two-norm initial, final = 0.190891 3.15409e-07 Force max component initial, final = 0.179941 2.15959e-07 Final line search alpha, max atom move = 1 2.15959e-07 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6775 | 0.6775 | 0.6775 | 0.0 | 80.98 Neigh | 0.033464 | 0.033464 | 0.033464 | 0.0 | 4.00 Comm | 0.032488 | 0.032488 | 0.032488 | 0.0 | 3.88 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.06 Other | | 0.09248 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 Neighbor list builds = 31 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 : 1289608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289608 -16.692428 -16.692428 -104.57962 -20.237497 11.705399 -305.20675 -16.692428 0 1289700 -16.69407 -16.69407 0.93562488 1.5676275 0.7600396 0.47920758 -16.69407 0 1289800 -16.694074 -16.694074 -0.81273731 0.32255325 -0.88032231 -1.8804429 -16.694074 0 1289900 -16.694074 -16.694074 -0.0042059113 -0.011394923 0.004045696 -0.005268507 -16.694074 0 1289981 -16.694074 -16.694074 -7.8748708e-05 -0.00010690826 -0.00020654414 7.7206274e-05 -16.694074 0 Loop time of 0.644794 on 1 procs for 373 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 = -16.6924276168 -16.6940743798 -16.6940743798 Force two-norm initial, final = 0.19155 8.72301e-07 Force max component initial, final = 0.179828 1.86511e-07 Final line search alpha, max atom move = 0.5 9.32554e-08 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52559 | 0.52559 | 0.52559 | 0.0 | 81.51 Neigh | 0.020713 | 0.020713 | 0.020713 | 0.0 | 3.21 Comm | 0.024922 | 0.024922 | 0.024922 | 0.0 | 3.87 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.06 Other | | 0.07307 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 1289981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289981 -16.705666 -16.705666 -99.940208 -35.111394 20.094069 -284.8033 -16.705666 0 1290000 -16.70693 -16.70693 9.9586736 1.4315356 13.51541 14.929076 -16.70693 0 1290100 -16.707111 -16.707111 2.3999294 4.1442467 6.3667636 -3.311222 -16.707111 0 1290200 -16.707117 -16.707117 0.36293399 0.98754907 -0.43042353 0.53167643 -16.707117 0 1290300 -16.707117 -16.707117 0.17820475 0.13046181 0.024679352 0.3794731 -16.707117 0 1290400 -16.707117 -16.707117 0.00021512046 -6.5476529e-05 -7.0104038e-05 0.00078094196 -16.707117 0 1290500 -16.707117 -16.707117 0.00055757722 0.00053770546 0.00064438325 0.00049064294 -16.707117 0 1290559 -16.707117 -16.707117 -9.6621394e-05 9.0399465e-05 -0.00027506372 -0.00010519992 -16.707117 0 Loop time of 0.995788 on 1 procs for 578 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 = -16.705666092 -16.7071168018 -16.7071168018 Force two-norm initial, final = 0.180064 1.82495e-07 Force max component initial, final = 0.167705 1.61877e-07 Final line search alpha, max atom move = 1 1.61877e-07 Iterations, force evaluations = 578 1155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83555 | 0.83555 | 0.83555 | 0.0 | 83.91 Neigh | 0.019897 | 0.019897 | 0.019897 | 0.0 | 2.00 Comm | 0.035901 | 0.035901 | 0.035901 | 0.0 | 3.61 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.06 Other | | 0.1036 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 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 : 1290559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290559 -16.716992 -16.716992 -83.946715 -50.483865 33.087645 -234.44393 -16.716992 0 1290600 -16.71794 -16.71794 -20.5736 -25.483776 -9.1462726 -27.090752 -16.71794 0 1290700 -16.717982 -16.717982 2.0988898 1.3875014 0.8743732 4.0347948 -16.717982 0 1290800 -16.717983 -16.717983 -0.34189134 0.0024627158 -0.73969765 -0.28843908 -16.717983 0 1290900 -16.717983 -16.717983 -0.16692499 -0.42942247 -0.39490151 0.323549 -16.717983 0 1291000 -16.717983 -16.717983 0.0037416144 0.0041781892 0.017292423 -0.010245769 -16.717983 0 1291100 -16.717983 -16.717983 -7.2697427e-06 -1.3142029e-05 -1.2193656e-05 3.5264568e-06 -16.717983 0 1291200 -16.717983 -16.717983 -3.5863156e-07 1.8196355e-06 1.0803044e-06 -3.9758346e-06 -16.717983 0 1291265 -16.717983 -16.717983 -6.0300462e-10 2.3677201e-08 -1.5350898e-08 -1.0135317e-08 -16.717983 0 Loop time of 1.35277 on 1 procs for 706 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 = -16.7169920669 -16.7179829045 -16.7179829045 Force two-norm initial, final = 0.151414 3.08834e-11 Force max component initial, final = 0.137976 1.39285e-11 Final line search alpha, max atom move = 0.5 6.96423e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1533 | 1.1533 | 1.1533 | 0.0 | 85.25 Neigh | 0.017758 | 0.017758 | 0.017758 | 0.0 | 1.31 Comm | 0.045483 | 0.045483 | 0.045483 | 0.0 | 3.36 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.06 Other | | 0.1353 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 1291265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291265 -16.724705 -16.724705 -58.749642 -66.004777 48.422615 -158.66676 -16.724705 0 1291300 -16.725107 -16.725107 -5.0910563 -0.016390438 -15.140968 -0.11581042 -16.725107 0 1291400 -16.725142 -16.725142 -0.29444812 -0.78534769 0.83987086 -0.93786752 -16.725142 0 1291500 -16.725142 -16.725142 0.013919544 0.039478355 0.00091019726 0.0013700796 -16.725142 0 1291600 -16.725142 -16.725142 -0.020786625 -0.015117575 -0.031024798 -0.016217502 -16.725142 0 1291700 -16.725142 -16.725142 -0.0032746802 -0.0058276202 -0.0013393301 -0.0026570904 -16.725142 0 1291800 -16.725142 -16.725142 6.0885982e-05 3.9568671e-05 8.7277956e-05 5.5811318e-05 -16.725142 0 1291900 -16.725142 -16.725142 -3.0998073e-05 -3.8354064e-05 -2.4920635e-05 -2.9719521e-05 -16.725142 0 1291971 -16.725142 -16.725142 3.7785302e-09 4.2994437e-09 1.2776537e-08 -5.7403897e-09 -16.725142 0 Loop time of 1.59404 on 1 procs for 706 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7247050453 -16.7251416794 -16.7251416794 Force two-norm initial, final = 0.110541 4.16704e-10 Force max component initial, final = 0.0933385 1.0217e-10 Final line search alpha, max atom move = 0.5 5.10852e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3759 | 1.3759 | 1.3759 | 0.0 | 86.31 Neigh | 0.0057294 | 0.0057294 | 0.0057294 | 0.0 | 0.36 Comm | 0.045135 | 0.045135 | 0.045135 | 0.0 | 2.83 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.05 Other | | 0.1663 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 1291971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291971 -16.727713 -16.727713 -23.834094 -73.707781 61.911361 -59.705863 -16.727713 0 1292000 -16.727777 -16.727777 -1.7414178 -1.3230939 -2.1971051 -1.7040545 -16.727777 0 1292100 -16.72778 -16.72778 -0.016438295 0.13176052 -0.36661226 0.18553686 -16.72778 0 1292200 -16.72778 -16.72778 -0.20514066 0.1445874 0.11103101 -0.87104039 -16.72778 0 1292300 -16.72778 -16.72778 0.10537957 0.068292558 0.058632314 0.18921385 -16.72778 0 1292400 -16.72778 -16.72778 7.547437e-05 0.00043403402 -0.00095327044 0.00074565953 -16.72778 0 1292442 -16.72778 -16.72778 1.7349147e-05 0.00014931602 2.5865228e-05 -0.0001231338 -16.72778 0 Loop time of 0.778204 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 = energy tolerance Energy initial, next-to-last, final = -16.7277133132 -16.7277800735 -16.7277800735 Force two-norm initial, final = 0.067858 1.2658e-07 Force max component initial, final = 0.0433476 8.78222e-08 Final line search alpha, max atom move = 1 8.78222e-08 Iterations, force evaluations = 471 941 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65576 | 0.65576 | 0.65576 | 0.0 | 84.27 Neigh | 0.0028641 | 0.0028641 | 0.0028641 | 0.0 | 0.37 Comm | 0.029526 | 0.029526 | 0.029526 | 0.0 | 3.79 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.07 Other | | 0.08939 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 1292442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292442 -16.726211 -16.726211 12.543636 -72.247248 73.554653 36.323503 -16.726211 0 1292500 -16.726243 -16.726243 1.4907127 0.058984709 2.501737 1.9114163 -16.726243 0 1292600 -16.726243 -16.726243 0.0074727879 0.025253077 0.011773571 -0.014608285 -16.726243 0 1292700 -16.726243 -16.726243 0.00048651513 0.00022637754 0.0010276162 0.00020555164 -16.726243 0 1292797 -16.726243 -16.726243 1.0580035e-08 -4.1119365e-07 -9.1248122e-08 5.3418188e-07 -16.726243 0 Loop time of 0.591727 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7262110796 -16.7262433579 -16.7262433579 Force two-norm initial, final = 0.0647936 1.64959e-09 Force max component initial, final = 0.0432529 3.30073e-10 Final line search alpha, max atom move = 0.5 1.65037e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50161 | 0.50161 | 0.50161 | 0.0 | 84.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022083 | 0.022083 | 0.022083 | 0.0 | 3.73 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.07 Other | | 0.06756 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63226 ave 63226 max 63226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63226 Ave neighs/atom = 545.052 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 : 1292797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292797 -16.729697 -16.729697 -29.535801 -5.3378214 -4.8990343 -78.370547 -16.729697 0 1292800 -16.729722 -16.729722 4.7934665 -50.402936 -54.044398 118.82773 -16.729722 0 1292900 -16.729802 -16.729802 0.60621659 0.70732044 -1.3328385 2.4441679 -16.729802 0 1293000 -16.729803 -16.729803 0.20913717 0.24508494 -0.047837066 0.43016363 -16.729803 0 1293100 -16.729803 -16.729803 0.021412595 0.071366188 0.053600177 -0.060728578 -16.729803 0 1293200 -16.729803 -16.729803 -0.00028201055 0.0020949693 -0.0022041853 -0.00073681564 -16.729803 0 1293215 -16.729803 -16.729803 -0.0011727821 -0.0010060334 -0.0019852495 -0.00052706338 -16.729803 0 Loop time of 0.69351 on 1 procs for 418 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7296969326 -16.7298025181 -16.7298025181 Force two-norm initial, final = 0.0494761 1.42124e-06 Force max component initial, final = 0.0460875 1.16728e-06 Final line search alpha, max atom move = 1 1.16728e-06 Iterations, force evaluations = 418 835 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57694 | 0.57694 | 0.57694 | 0.0 | 83.19 Neigh | 0.011189 | 0.011189 | 0.011189 | 0.0 | 1.61 Comm | 0.026443 | 0.026443 | 0.026443 | 0.0 | 3.81 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.07 Other | | 0.07832 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293215 -16.72581 -16.72581 33.969435 -70.16729 82.303714 89.77188 -16.72581 0 1293300 -16.725949 -16.725949 1.801362 0.69023687 2.3272795 2.3865697 -16.725949 0 1293400 -16.725949 -16.725949 0.11387948 0.19122573 0.10324597 0.04716675 -16.725949 0 1293500 -16.725949 -16.725949 0.00073548226 -0.0003529301 0.0010278123 0.0015315646 -16.725949 0 1293600 -16.725949 -16.725949 -0.00012881931 -0.00015648672 -0.00012267133 -0.00010729987 -16.725949 0 1293626 -16.725949 -16.725949 -0.00044660117 -0.0006396592 -0.00088761375 0.00018746944 -16.725949 0 Loop time of 0.692678 on 1 procs for 411 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7258103628 -16.7259488065 -16.7259488065 Force two-norm initial, final = 0.0850613 6.54564e-07 Force max component initial, final = 0.0527852 5.21875e-07 Final line search alpha, max atom move = 1 5.21875e-07 Iterations, force evaluations = 411 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57823 | 0.57823 | 0.57823 | 0.0 | 83.48 Neigh | 0.008194 | 0.008194 | 0.008194 | 0.0 | 1.18 Comm | 0.026395 | 0.026395 | 0.026395 | 0.0 | 3.81 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.06 Other | | 0.07932 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63226 ave 63226 max 63226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63226 Ave neighs/atom = 545.052 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293626 -16.720185 -16.720185 51.304778 -58.197785 79.230316 132.8818 -16.720185 0 1293700 -16.720456 -16.720456 2.8323944 1.222969 4.4234454 2.8507688 -16.720456 0 1293800 -16.720458 -16.720458 -0.82277703 -0.33200499 -1.2064691 -0.92985703 -16.720458 0 1293900 -16.720459 -16.720459 0.0040880325 -0.14679384 0.53602619 -0.37696825 -16.720459 0 1294000 -16.720459 -16.720459 0.083809995 0.056147465 0.083433944 0.11184858 -16.720459 0 1294100 -16.720459 -16.720459 -0.0090580241 -0.029619357 0.0053848669 -0.0029395818 -16.720459 0 1294200 -16.720459 -16.720459 0.0019255464 0.00071199485 0.0019035943 0.0031610501 -16.720459 0 1294300 -16.720459 -16.720459 -6.6658618e-05 -0.00012546773 -4.6524424e-05 -2.7983698e-05 -16.720459 0 1294400 -16.720459 -16.720459 3.1384488e-05 3.6409417e-05 3.733636e-05 2.0407688e-05 -16.720459 0 1294500 -16.720459 -16.720459 -2.82567e-08 -8.4659252e-08 -4.4112289e-08 4.400144e-08 -16.720459 0 1294556 -16.720459 -16.720459 1.8096596e-08 1.0298708e-08 1.4922464e-08 2.9068615e-08 -16.720459 0 Loop time of 1.5881 on 1 procs for 930 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7201849735 -16.7204585626 -16.7204585626 Force two-norm initial, final = 0.101476 2.11004e-11 Force max component initial, final = 0.0781448 1.70938e-11 Final line search alpha, max atom move = 1 1.70938e-11 Iterations, force evaluations = 930 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3226 | 1.3226 | 1.3226 | 0.0 | 83.28 Neigh | 0.020495 | 0.020495 | 0.020495 | 0.0 | 1.29 Comm | 0.061048 | 0.061048 | 0.061048 | 0.0 | 3.84 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.02 Modify | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 0.07 Other | | 0.1827 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63218 ave 63218 max 63218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63218 Ave neighs/atom = 544.983 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 : 1294556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294556 -16.71429 -16.71429 53.427774 -50.03844 67.888521 142.43324 -16.71429 0 1294600 -16.714587 -16.714587 1.2803763 -2.302396 6.4774976 -0.33397267 -16.714587 0 1294700 -16.7146 -16.7146 0.43183853 -0.053826479 -0.015225727 1.3645678 -16.7146 0 1294800 -16.7146 -16.7146 0.023400136 -0.053373121 -0.16675428 0.29032781 -16.7146 0 1294900 -16.7146 -16.7146 0.014902663 0.010364864 0.0036541144 0.03068901 -16.7146 0 1294938 -16.7146 -16.7146 -1.2089535e-05 0.00012233918 0.00012561682 -0.0002842246 -16.7146 0 Loop time of 0.632226 on 1 procs for 382 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 = -16.7142898881 -16.714599652 -16.714599652 Force two-norm initial, final = 0.102247 7.35167e-07 Force max component initial, final = 0.0837805 1.67174e-07 Final line search alpha, max atom move = 0.5 8.35871e-08 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52338 | 0.52338 | 0.52338 | 0.0 | 82.78 Neigh | 0.012696 | 0.012696 | 0.012696 | 0.0 | 2.01 Comm | 0.024272 | 0.024272 | 0.024272 | 0.0 | 3.84 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.01 Modify | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.07 Other | | 0.07135 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63226 ave 63226 max 63226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63226 Ave neighs/atom = 545.052 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 : 1294938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294938 -16.708964 -16.708964 49.610815 -38.407697 56.54884 130.6913 -16.708964 0 1295000 -16.70922 -16.70922 4.1569153 3.5798724 4.3334997 4.5573739 -16.70922 0 1295100 -16.709223 -16.709223 -0.10292953 -0.020053901 -0.45738682 0.16865214 -16.709223 0 1295200 -16.709223 -16.709223 -0.24678678 -0.18619681 -0.23175088 -0.32241264 -16.709223 0 1295300 -16.709223 -16.709223 -0.0016451106 -0.019114987 -0.0084016563 0.022581311 -16.709223 0 1295400 -16.709223 -16.709223 2.5315958e-05 1.6284188e-05 4.5229281e-05 1.4434405e-05 -16.709223 0 1295500 -16.709223 -16.709223 9.837591e-06 -8.5988494e-07 1.6109693e-05 1.4262966e-05 -16.709223 0 1295566 -16.709223 -16.709223 1.0324197e-07 1.3132157e-07 4.9352241e-08 1.290521e-07 -16.709223 0 Loop time of 1.06155 on 1 procs for 628 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7089635294 -16.7092227767 -16.7092227767 Force two-norm initial, final = 0.0913826 1.19276e-10 Force max component initial, final = 0.0768921 7.72883e-11 Final line search alpha, max atom move = 1 7.72883e-11 Iterations, force evaluations = 628 1255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8873 | 0.8873 | 0.8873 | 0.0 | 83.59 Neigh | 0.010013 | 0.010013 | 0.010013 | 0.0 | 0.94 Comm | 0.04043 | 0.04043 | 0.04043 | 0.0 | 3.81 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.07 Other | | 0.1229 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 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 : 1295566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295566 -16.70466 -16.70466 39.561884 -28.91632 41.809152 105.79282 -16.70466 0 1295600 -16.704824 -16.704824 4.3233183 10.965451 1.6742664 0.33023771 -16.704824 0 1295700 -16.704831 -16.704831 0.064858587 -0.12032895 -0.43861083 0.75351555 -16.704831 0 1295800 -16.704831 -16.704831 -0.28956387 -0.33977074 -0.26557932 -0.26334154 -16.704831 0 1295900 -16.704831 -16.704831 -0.0071211626 0.056115633 0.015647476 -0.093126598 -16.704831 0 1296000 -16.704831 -16.704831 -0.017368764 -0.02633155 -0.021396665 -0.0043780775 -16.704831 0 1296028 -16.704831 -16.704831 0.00057424263 0.0048790945 0.0019462731 -0.0051026397 -16.704831 0 Loop time of 0.755638 on 1 procs for 462 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 = -16.7046597729 -16.704831394 -16.704831394 Force two-norm initial, final = 0.0728744 6.20392e-06 Force max component initial, final = 0.0622569 3.0027e-06 Final line search alpha, max atom move = 1 3.0027e-06 Iterations, force evaluations = 462 923 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63225 | 0.63225 | 0.63225 | 0.0 | 83.67 Neigh | 0.0078011 | 0.0078011 | 0.0078011 | 0.0 | 1.03 Comm | 0.028733 | 0.028733 | 0.028733 | 0.0 | 3.80 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.06 Other | | 0.08626 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63226 ave 63226 max 63226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63226 Ave neighs/atom = 545.052 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296028 -16.701627 -16.701627 28.459403 -19.241586 29.188709 75.431085 -16.701627 0 1296100 -16.701714 -16.701714 0.092114819 0.32919615 -0.80791489 0.75506319 -16.701714 0 1296200 -16.701714 -16.701714 0.5778745 0.92361781 0.39738859 0.41261711 -16.701714 0 1296300 -16.701714 -16.701714 -0.015121904 -0.017325431 -0.0099571568 -0.018083124 -16.701714 0 1296400 -16.701714 -16.701714 -0.0065204433 -0.0061634622 -0.012174664 -0.001223204 -16.701714 0 1296500 -16.701714 -16.701714 -0.00015606226 -0.00021111428 -0.00010601933 -0.00015105318 -16.701714 0 1296600 -16.701714 -16.701714 -3.2731044e-07 -1.7788266e-06 9.5883172e-07 -1.6193643e-07 -16.701714 0 1296700 -16.701714 -16.701714 3.4533857e-08 1.0200021e-08 5.757012e-08 3.5831429e-08 -16.701714 0 1296778 -16.701714 -16.701714 1.3031196e-08 9.5918791e-09 1.0931697e-08 1.8570013e-08 -16.701714 0 Loop time of 1.29744 on 1 procs for 750 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7016271228 -16.7017142712 -16.7017142712 Force two-norm initial, final = 0.0516091 1.39806e-11 Force max component initial, final = 0.0443977 1.09299e-11 Final line search alpha, max atom move = 1 1.09299e-11 Iterations, force evaluations = 750 1499 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0842 | 1.0842 | 1.0842 | 0.0 | 83.57 Neigh | 0.011526 | 0.011526 | 0.011526 | 0.0 | 0.89 Comm | 0.049472 | 0.049472 | 0.049472 | 0.0 | 3.81 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.07 Other | | 0.151 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 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 : 1296778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296778 -16.700004 -16.700004 15.603888 -9.7862318 15.350875 41.24702 -16.700004 0 1296800 -16.700028 -16.700028 1.0629117 0.48199382 1.0364122 1.6703292 -16.700028 0 1296900 -16.70003 -16.70003 0.029217122 0.030381014 0.030442419 0.026827932 -16.70003 0 1297000 -16.70003 -16.70003 0.01866568 0.014374412 0.020871544 0.020751084 -16.70003 0 1297025 -16.70003 -16.70003 -0.0051661699 -0.0065584003 -0.0042382342 -0.0047018752 -16.70003 0 Loop time of 0.43775 on 1 procs for 247 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.700004023 -16.7000301021 -16.7000301021 Force two-norm initial, final = 0.0279916 5.76076e-06 Force max component initial, final = 0.0242807 3.86107e-06 Final line search alpha, max atom move = 1 3.86107e-06 Iterations, force evaluations = 247 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36499 | 0.36499 | 0.36499 | 0.0 | 83.38 Neigh | 0.0044971 | 0.0044971 | 0.0044971 | 0.0 | 1.03 Comm | 0.016699 | 0.016699 | 0.016699 | 0.0 | 3.81 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.03 Modify | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.06 Other | | 0.05118 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 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 : 1297025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297025 -16.699824 -16.699824 1.5237762 -2.1595402 1.714905 5.0159639 -16.699824 0 1297100 -16.699824 -16.699824 -0.018120457 -0.022563512 -0.063722603 0.031924743 -16.699824 0 1297130 -16.699824 -16.699824 -0.011001386 0.00016776127 -0.017178481 -0.015993438 -16.699824 0 Loop time of 0.160684 on 1 procs for 105 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6998236148 -16.6998240596 -16.6998240596 Force two-norm initial, final = 0.00357195 1.41434e-05 Force max component initial, final = 0.00295294 1.01132e-05 Final line search alpha, max atom move = 1 1.01132e-05 Iterations, force evaluations = 105 210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13693 | 0.13693 | 0.13693 | 0.0 | 85.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0059602 | 0.0059602 | 0.0059602 | 0.0 | 3.71 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.08 Other | | 0.01763 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 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 : 1297130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297130 -16.701091 -16.701091 -11.642065 6.3740995 -10.917254 -30.383042 -16.701091 0 1297200 -16.701105 -16.701105 0.021934286 0.028355193 0.046105318 -0.0086576543 -16.701105 0 1297300 -16.701105 -16.701105 -0.00012496734 -2.767364e-05 -0.00081210709 0.00046487872 -16.701105 0 1297400 -16.701105 -16.701105 -2.97795e-05 -2.0193187e-05 -0.00023392331 0.000164778 -16.701105 0 1297485 -16.701105 -16.701105 6.727044e-09 4.1135019e-09 1.3043062e-08 3.0245678e-09 -16.701105 0 Loop time of 0.646055 on 1 procs for 355 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 = -16.7010906758 -16.7011046801 -16.7011046801 Force two-norm initial, final = 0.0203878 3.30019e-10 Force max component initial, final = 0.0178869 7.68305e-11 Final line search alpha, max atom move = 0.5 3.84152e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54376 | 0.54376 | 0.54376 | 0.0 | 84.17 Neigh | 0.0073631 | 0.0073631 | 0.0073631 | 0.0 | 1.14 Comm | 0.02076 | 0.02076 | 0.02076 | 0.0 | 3.21 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.06 Other | | 0.07372 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297485 -16.703771 -16.703771 -22.701684 16.832155 -22.824828 -62.112379 -16.703771 0 1297500 -16.703825 -16.703825 -2.2288042 -1.9040642 -6.1160614 1.3337129 -16.703825 0 1297600 -16.703833 -16.703833 -0.32988073 0.15477354 -0.28210217 -0.86231358 -16.703833 0 1297700 -16.703834 -16.703834 -0.052499399 0.13044823 -0.042282115 -0.24566431 -16.703834 0 1297800 -16.703834 -16.703834 -0.2323898 -0.24575268 -0.30427703 -0.14713969 -16.703834 0 1297880 -16.703834 -16.703834 1.8688991e-05 0.00024826082 0.00011080494 -0.00030299879 -16.703834 0 Loop time of 0.600197 on 1 procs for 395 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 = -16.7037713961 -16.703833875 -16.703833875 Force two-norm initial, final = 0.0423794 1.45549e-06 Force max component initial, final = 0.0365643 3.32194e-07 Final line search alpha, max atom move = 0.5 1.66097e-07 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50823 | 0.50823 | 0.50823 | 0.0 | 84.68 Neigh | 0.0029831 | 0.0029831 | 0.0029831 | 0.0 | 0.50 Comm | 0.022584 | 0.022584 | 0.022584 | 0.0 | 3.76 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.06 Other | | 0.06592 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297880 -16.707765 -16.707765 -34.277544 24.389633 -35.277553 -91.944713 -16.707765 0 1297900 -16.707887 -16.707887 5.5253299 -8.0449939 9.1083547 15.512629 -16.707887 0 1298000 -16.707902 -16.707902 -1.0540654 -0.94440654 -2.507019 0.28922934 -16.707902 0 1298100 -16.707903 -16.707903 -0.36269847 0.65356459 -1.4284393 -0.31322067 -16.707903 0 1298200 -16.707903 -16.707903 0.30836142 0.31304974 0.53812307 0.073911468 -16.707903 0 1298300 -16.707903 -16.707903 0.030696791 0.028435852 0.05041215 0.01324237 -16.707903 0 1298390 -16.707903 -16.707903 6.5844718e-05 9.402193e-05 4.5653186e-05 5.7859038e-05 -16.707903 0 Loop time of 0.987231 on 1 procs for 510 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 = -16.7077650617 -16.7079034001 -16.7079034001 Force two-norm initial, final = 0.0629245 1.19783e-07 Force max component initial, final = 0.05412 5.53299e-08 Final line search alpha, max atom move = 1 5.53299e-08 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85295 | 0.85295 | 0.85295 | 0.0 | 86.40 Neigh | 0.012303 | 0.012303 | 0.012303 | 0.0 | 1.25 Comm | 0.030712 | 0.030712 | 0.030712 | 0.0 | 3.11 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.05 Other | | 0.09061 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 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 : 1298390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298390 -16.71285 -16.71285 -42.645386 33.000627 -46.692721 -114.24406 -16.71285 0 1298400 -16.713026 -16.713026 21.43539 19.936074 -13.119304 57.4894 -16.713026 0 1298500 -16.713068 -16.713068 0.57699418 -2.5432305 1.3947641 2.8794489 -16.713068 0 1298600 -16.71307 -16.71307 -0.27910499 -1.0217676 -0.9431297 1.1275824 -16.71307 0 1298700 -16.713071 -16.713071 0.21389045 -0.042865934 0.43877264 0.24576464 -16.713071 0 1298800 -16.713071 -16.713071 -0.0050310559 -0.0050973443 -0.003941189 -0.0060546344 -16.713071 0 1298900 -16.713071 -16.713071 -0.00080553434 -0.000898623 -0.00071927131 -0.00079870871 -16.713071 0 1299000 -16.713071 -16.713071 -1.0736236e-05 -1.9781081e-06 -1.8102018e-05 -1.2128581e-05 -16.713071 0 1299096 -16.713071 -16.713071 -1.2655282e-09 -8.5964026e-09 -3.0599304e-08 3.5399123e-08 -16.713071 0 Loop time of 1.26671 on 1 procs for 706 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 = -16.7128504205 -16.7130709118 -16.7130709118 Force two-norm initial, final = 0.0792166 2.00836e-10 Force max component initial, final = 0.0672343 3.98514e-11 Final line search alpha, max atom move = 0.5 1.99257e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0538 | 1.0538 | 1.0538 | 0.0 | 83.19 Neigh | 0.01454 | 0.01454 | 0.01454 | 0.0 | 1.15 Comm | 0.058696 | 0.058696 | 0.058696 | 0.0 | 4.63 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.06 Other | | 0.1388 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 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 : 1299096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299096 -16.718621 -16.718621 -48.435847 42.063525 -57.899293 -129.47177 -16.718621 0 1299100 -16.718779 -16.718779 -9.7438791 61.742077 36.397667 -127.37138 -16.718779 0 1299200 -16.718903 -16.718903 -3.3498645 -0.39713028 -7.1414934 -2.51097 -16.718903 0 1299300 -16.718903 -16.718903 0.010293732 -0.0053686606 0.010586896 0.025662961 -16.718903 0 1299400 -16.718903 -16.718903 2.7681333e-06 -2.031206e-05 3.7038216e-05 -8.4217556e-06 -16.718903 0 1299452 -16.718903 -16.718903 -2.7366921e-08 -3.3262296e-09 -4.9104694e-08 -2.966984e-08 -16.718903 0 Loop time of 0.556767 on 1 procs for 356 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7186212617 -16.7189032524 -16.7189032524 Force two-norm initial, final = 0.0914388 1.34178e-09 Force max component initial, final = 0.0761802 2.28688e-10 Final line search alpha, max atom move = 0.5 1.14344e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45768 | 0.45768 | 0.45768 | 0.0 | 82.20 Neigh | 0.018325 | 0.018325 | 0.018325 | 0.0 | 3.29 Comm | 0.021142 | 0.021142 | 0.021142 | 0.0 | 3.80 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.07 Other | | 0.05911 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 1299452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299452 -16.724392 -16.724392 -47.678476 51.779955 -67.864132 -126.95125 -16.724392 0 1299500 -16.724655 -16.724655 -0.21143818 8.2886516 -8.9609183 0.037952181 -16.724655 0 1299600 -16.724668 -16.724668 -0.31181261 1.0092108 -1.3726092 -0.57203948 -16.724668 0 1299700 -16.724668 -16.724668 -0.20678048 -0.22701276 -0.43271525 0.039386572 -16.724668 0 1299800 -16.724669 -16.724669 -0.081997837 -0.18901762 0.017091953 -0.074067847 -16.724669 0 1299900 -16.724669 -16.724669 -3.0428395e-06 -3.5195202e-05 0.00011426814 -8.8201456e-05 -16.724669 0 1300000 -16.724669 -16.724669 5.7226395e-06 7.0345612e-06 9.2613223e-06 8.7203506e-07 -16.724669 0 1300054 -16.724669 -16.724669 7.0630483e-09 -5.5301455e-08 4.9040722e-08 2.7449878e-08 -16.724669 0 Loop time of 1.03031 on 1 procs for 602 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 = -16.7243921098 -16.7246685338 -16.7246685338 Force two-norm initial, final = 0.0941412 4.68093e-11 Force max component initial, final = 0.0746797 3.25178e-11 Final line search alpha, max atom move = 1 3.25178e-11 Iterations, force evaluations = 602 1203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85527 | 0.85527 | 0.85527 | 0.0 | 83.01 Neigh | 0.011313 | 0.011313 | 0.011313 | 0.0 | 1.10 Comm | 0.050521 | 0.050521 | 0.050521 | 0.0 | 4.90 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.06 Other | | 0.1124 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 1300054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300054 -16.729037 -16.729037 -36.887664 62.897099 -74.931716 -98.628374 -16.729037 0 1300100 -16.729211 -16.729211 -4.6218205 -3.1746988 -7.1494939 -3.541269 -16.729211 0 1300200 -16.729214 -16.729214 -0.052001537 -0.066246797 0.0095018121 -0.099259626 -16.729214 0 1300300 -16.729214 -16.729214 -0.011504512 -0.012460319 -0.006544664 -0.015508553 -16.729214 0 1300400 -16.729214 -16.729214 -0.0011067752 -0.0013990251 -0.001496169 -0.00042513157 -16.729214 0 1300430 -16.729214 -16.729214 1.635245e-06 -7.9669239e-06 1.0461081e-05 2.4115782e-06 -16.729214 0 Loop time of 0.577064 on 1 procs for 376 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 = -16.7290374571 -16.7292143552 -16.7292143552 Force two-norm initial, final = 0.0846089 7.55169e-08 Force max component initial, final = 0.0580056 1.62756e-08 Final line search alpha, max atom move = 0.5 8.1378e-09 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48308 | 0.48308 | 0.48308 | 0.0 | 83.71 Neigh | 0.0099077 | 0.0099077 | 0.0099077 | 0.0 | 1.72 Comm | 0.021554 | 0.021554 | 0.021554 | 0.0 | 3.74 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.07 Other | | 0.06201 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300430 -16.731034 -16.731034 -15.044118 73.215855 -77.182312 -41.165896 -16.731034 0 1300500 -16.731074 -16.731074 0.35463962 0.077391558 0.21210282 0.77442448 -16.731074 0 1300600 -16.731074 -16.731074 0.10014129 -0.18687098 0.2404729 0.24682194 -16.731074 0 1300700 -16.731074 -16.731074 0.036091638 -0.037403816 0.032508376 0.11317036 -16.731074 0 1300800 -16.731074 -16.731074 -0.042317888 -0.041614077 -0.048718554 -0.036621033 -16.731074 0 1300900 -16.731074 -16.731074 -1.4864296e-06 -3.0224709e-05 1.6739963e-07 2.559802e-05 -16.731074 0 1301000 -16.731074 -16.731074 -1.9598916e-09 -2.5507985e-07 -2.1712751e-08 2.7091293e-07 -16.731074 0 1301006 -16.731074 -16.731074 5.889859e-11 1.1723411e-08 -2.0351491e-09 -9.5115665e-09 -16.731074 0 Loop time of 0.9351 on 1 procs for 576 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 = -16.7310335158 -16.7310739026 -16.7310739026 Force two-norm initial, final = 0.0677092 5.1059e-11 Force max component initial, final = 0.045385 1.16827e-11 Final line search alpha, max atom move = 0.5 5.84136e-12 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80042 | 0.80042 | 0.80042 | 0.0 | 85.60 Neigh | 0.00544 | 0.00544 | 0.00544 | 0.0 | 0.58 Comm | 0.032751 | 0.032751 | 0.032751 | 0.0 | 3.50 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.06 Other | | 0.09576 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 1301006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301006 -16.728833 -16.728833 18.773493 79.587336 -72.969651 49.702796 -16.728833 0 1301100 -16.728884 -16.728884 -0.0089694575 -0.013591476 -0.14507869 0.13176179 -16.728884 0 1301200 -16.728884 -16.728884 -0.23786893 -0.19250638 -0.1264585 -0.39464192 -16.728884 0 1301300 -16.728884 -16.728884 0.0064257742 0.016646843 0.011355884 -0.0087254046 -16.728884 0 1301400 -16.728884 -16.728884 -0.00086253875 -0.0033465736 0.001286306 -0.00052734856 -16.728884 0 1301500 -16.728884 -16.728884 -0.00017152684 -0.00082154177 -0.0003679763 0.00067493756 -16.728884 0 Loop time of 0.813612 on 1 procs for 494 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 = -16.7288326726 -16.728883816 -16.728883816 Force two-norm initial, final = 0.070778 6.76616e-07 Force max component initial, final = 0.046796 4.82978e-07 Final line search alpha, max atom move = 1 4.82978e-07 Iterations, force evaluations = 494 987 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70089 | 0.70089 | 0.70089 | 0.0 | 86.15 Neigh | 0.0019462 | 0.0019462 | 0.0019462 | 0.0 | 0.24 Comm | 0.02793 | 0.02793 | 0.02793 | 0.0 | 3.43 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.06 Other | | 0.08224 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 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 : 1301500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301500 -16.721679 -16.721679 60.094144 79.435154 -61.792162 162.63944 -16.721679 0 1301600 -16.722094 -16.722094 0.050279641 0.43707817 -0.34837138 0.062132129 -16.722094 0 1301700 -16.722094 -16.722094 0.10933942 1.0126883 -0.031914583 -0.65275545 -16.722094 0 1301800 -16.722094 -16.722094 0.0053950287 0.032909238 -0.017644207 0.00092005497 -16.722094 0 1301900 -16.722094 -16.722094 -0.0015480409 -0.0025106605 -0.0004505598 -0.0016829024 -16.722094 0 1302000 -16.722094 -16.722094 -4.4025119e-06 -6.7277741e-06 -1.6887252e-06 -4.7910363e-06 -16.722094 0 1302100 -16.722094 -16.722094 -1.5331048e-08 -2.5904531e-08 -5.8172966e-09 -1.4271315e-08 -16.722094 0 1302179 -16.722094 -16.722094 2.2623522e-10 9.6251338e-10 -1.2459557e-09 9.6214803e-10 -16.722094 0 Loop time of 1.06066 on 1 procs for 679 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 = -16.7216794036 -16.7220939825 -16.7220939825 Force two-norm initial, final = 0.118228 1.44344e-12 Force max component initial, final = 0.095637 7.33008e-13 Final line search alpha, max atom move = 1 7.33008e-13 Iterations, force evaluations = 679 1357 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89048 | 0.89048 | 0.89048 | 0.0 | 83.96 Neigh | 0.013436 | 0.013436 | 0.013436 | 0.0 | 1.27 Comm | 0.040551 | 0.040551 | 0.040551 | 0.0 | 3.82 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.07 Other | | 0.1153 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 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 : 1302179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302179 -16.710286 -16.710286 99.334132 70.250164 -46.485995 274.23823 -16.710286 0 1302200 -16.711266 -16.711266 16.821703 61.010266 -23.356615 12.811458 -16.711266 0 1302300 -16.711362 -16.711362 -0.024565152 0.35156772 -0.50115535 0.075892171 -16.711362 0 1302400 -16.711363 -16.711363 0.68344941 0.23810694 1.2479621 0.5642792 -16.711363 0 1302500 -16.711363 -16.711363 -0.067113402 0.11388934 -0.10139721 -0.21383234 -16.711363 0 1302600 -16.711363 -16.711363 -0.078271477 -0.14449664 -0.04820489 -0.042112904 -16.711363 0 1302700 -16.711363 -16.711363 -0.0057197677 -0.010507145 -0.0044268316 -0.0022253267 -16.711363 0 1302800 -16.711363 -16.711363 -0.00049444226 -0.00086719408 -0.00045740936 -0.00015872333 -16.711363 0 1302824 -16.711363 -16.711363 7.1336604e-05 5.3821772e-05 6.551162e-05 9.4676422e-05 -16.711363 0 Loop time of 1.19924 on 1 procs for 645 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 = -16.7102864552 -16.7113626712 -16.7113626712 Force two-norm initial, final = 0.179261 8.65823e-08 Force max component initial, final = 0.161301 5.56802e-08 Final line search alpha, max atom move = 1 5.56802e-08 Iterations, force evaluations = 645 1289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99423 | 0.99423 | 0.99423 | 0.0 | 82.91 Neigh | 0.025053 | 0.025053 | 0.025053 | 0.0 | 2.09 Comm | 0.039839 | 0.039839 | 0.039839 | 0.0 | 3.32 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.06 Other | | 0.1392 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63098 ave 63098 max 63098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63098 Ave neighs/atom = 543.948 Neighbor list builds = 21 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 : 1302824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302824 -16.696487 -16.696487 125.33411 53.236214 -31.58303 354.34913 -16.696487 0 1302900 -16.698169 -16.698169 6.6409052 -5.7797282 9.5861998 16.116244 -16.698169 0 1303000 -16.698186 -16.698186 -0.40962906 -0.43582581 -0.62503459 -0.16802679 -16.698186 0 1303100 -16.698186 -16.698186 -0.01153517 -0.22905143 0.010411287 0.18403463 -16.698186 0 1303200 -16.698186 -16.698186 -0.0059777724 0.11430822 -0.030695695 -0.10154585 -16.698186 0 1303222 -16.698186 -16.698186 0.00026401829 9.1819023e-05 -0.00058553443 0.0012857703 -16.698186 0 Loop time of 0.648555 on 1 procs for 398 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6964870196 -16.6981863945 -16.6981863945 Force two-norm initial, final = 0.225338 2.07183e-06 Force max component initial, final = 0.208508 7.56491e-07 Final line search alpha, max atom move = 1 7.56491e-07 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52313 | 0.52313 | 0.52313 | 0.0 | 80.66 Neigh | 0.031111 | 0.031111 | 0.031111 | 0.0 | 4.80 Comm | 0.025148 | 0.025148 | 0.025148 | 0.0 | 3.88 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.06 Other | | 0.06865 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63090 ave 63090 max 63090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63090 Ave neighs/atom = 543.879 Neighbor list builds = 25 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303222 -16.682122 -16.682122 136.31825 34.911246 -19.363718 393.40723 -16.682122 0 1303300 -16.684128 -16.684128 -3.3339013 13.250351 -9.8974078 -13.354647 -16.684128 0 1303400 -16.684134 -16.684134 -0.22962096 0.028851407 0.16085386 -0.87856814 -16.684134 0 1303500 -16.684135 -16.684135 -0.36523978 -0.47581275 -0.48582294 -0.13408365 -16.684135 0 1303600 -16.684135 -16.684135 0.039502094 0.0090046568 0.047723289 0.061778335 -16.684135 0 1303700 -16.684135 -16.684135 -0.0055947512 0.0044902692 0.0044522269 -0.02572675 -16.684135 0 1303800 -16.684135 -16.684135 -1.597513e-05 -6.3817519e-06 -4.9346981e-05 7.8033419e-06 -16.684135 0 1303900 -16.684135 -16.684135 5.5361617e-06 3.8778407e-06 5.9851997e-06 6.7454448e-06 -16.684135 0 1303928 -16.684135 -16.684135 -5.8538502e-10 8.931061e-08 4.539233e-07 -5.4499006e-07 -16.684135 0 Loop time of 1.21983 on 1 procs for 706 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6821221833 -16.6841346447 -16.6841346447 Force two-norm initial, final = 0.247755 1.23869e-09 Force max component initial, final = 0.231618 3.2083e-10 Final line search alpha, max atom move = 0.5 1.60415e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99241 | 0.99241 | 0.99241 | 0.0 | 81.36 Neigh | 0.030658 | 0.030658 | 0.030658 | 0.0 | 2.51 Comm | 0.058663 | 0.058663 | 0.058663 | 0.0 | 4.81 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.06 Other | | 0.1372 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 Neighbor list builds = 29 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 : 1303928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303928 -16.668378 -16.668378 134.17242 15.607557 -10.814297 397.72401 -16.668378 0 1304000 -16.670364 -16.670364 -5.567642 -4.2951233 0.9781035 -13.385906 -16.670364 0 1304100 -16.670393 -16.670393 -0.099372406 -0.96538374 -1.1425032 1.8097697 -16.670393 0 1304200 -16.670394 -16.670394 0.26031594 -0.098873086 0.29524949 0.58457142 -16.670394 0 1304300 -16.670394 -16.670394 0.037171574 0.17518257 0.097616841 -0.16128469 -16.670394 0 1304400 -16.670394 -16.670394 0.0067854712 0.0079888711 0.0099437189 0.0024238238 -16.670394 0 1304500 -16.670394 -16.670394 0.00040800759 0.00046166498 0.00063361418 0.0001287436 -16.670394 0 1304600 -16.670394 -16.670394 4.4373441e-06 4.6021744e-06 5.3262093e-06 3.3836486e-06 -16.670394 0 1304647 -16.670394 -16.670394 7.1129926e-09 -1.0337377e-07 9.3171436e-08 3.1541313e-08 -16.670394 0 Loop time of 1.14587 on 1 procs for 719 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 = -16.6683784504 -16.6703937741 -16.6703937741 Force two-norm initial, final = 0.249304 5.36261e-10 Force max component initial, final = 0.234302 1.03281e-10 Final line search alpha, max atom move = 0.5 5.16406e-11 Iterations, force evaluations = 719 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94753 | 0.94753 | 0.94753 | 0.0 | 82.69 Neigh | 0.036101 | 0.036101 | 0.036101 | 0.0 | 3.15 Comm | 0.042268 | 0.042268 | 0.042268 | 0.0 | 3.69 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.07 Other | | 0.1191 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 29 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304647 -16.655874 -16.655874 124.59166 1.4003189 -5.4741943 377.84886 -16.655874 0 1304700 -16.657618 -16.657618 3.6251281 7.4387955 0.84564515 2.5909436 -16.657618 0 1304800 -16.657666 -16.657666 -0.073387535 -0.11286824 -0.33118453 0.22389017 -16.657666 0 1304900 -16.657666 -16.657666 0.083325375 0.071513619 0.080093673 0.098368832 -16.657666 0 1305000 -16.657666 -16.657666 0.0029334514 0.0017074166 0.0059986708 0.0010942669 -16.657666 0 1305010 -16.657666 -16.657666 -1.3451399e-05 -1.629206e-05 -1.4903858e-05 -9.1582792e-06 -16.657666 0 Loop time of 0.704685 on 1 procs for 363 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6558744365 -16.6576661488 -16.6576661488 Force two-norm initial, final = 0.236367 5.56757e-07 Force max component initial, final = 0.222736 1.37342e-07 Final line search alpha, max atom move = 0.5 6.86711e-08 Iterations, force evaluations = 363 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5658 | 0.5658 | 0.5658 | 0.0 | 80.29 Neigh | 0.038702 | 0.038702 | 0.038702 | 0.0 | 5.49 Comm | 0.035797 | 0.035797 | 0.035797 | 0.0 | 5.08 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.06 Other | | 0.06388 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 29 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 : 1305010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305010 -16.644811 -16.644811 112.86958 -5.4980601 -2.2183424 346.32514 -16.644811 0 1305100 -16.646296 -16.646296 -0.087720678 -0.18787362 -0.62485274 0.54956433 -16.646296 0 1305200 -16.646303 -16.646303 -0.27368125 -0.31401699 -0.080746782 -0.42627998 -16.646303 0 1305300 -16.646303 -16.646303 -0.14869933 -0.16612038 -0.17028115 -0.10969645 -16.646303 0 1305400 -16.646303 -16.646303 -0.21110265 -0.10174332 -0.34122333 -0.19034132 -16.646303 0 1305500 -16.646303 -16.646303 0.00048521306 8.4313472e-05 0.00066472204 0.00070660366 -16.646303 0 1305544 -16.646303 -16.646303 5.1429558e-06 1.5032081e-05 2.1071027e-06 -1.7103157e-06 -16.646303 0 Loop time of 0.916922 on 1 procs for 534 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6448114736 -16.6463026981 -16.6463026981 Force two-norm initial, final = 0.216322 1.84842e-08 Force max component initial, final = 0.204278 8.87255e-09 Final line search alpha, max atom move = 0.5 4.43627e-09 Iterations, force evaluations = 534 1067 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75759 | 0.75759 | 0.75759 | 0.0 | 82.62 Neigh | 0.016589 | 0.016589 | 0.016589 | 0.0 | 1.81 Comm | 0.050109 | 0.050109 | 0.050109 | 0.0 | 5.46 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.06 Other | | 0.09195 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 Neighbor list builds = 15 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 : 1305544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305544 -16.635269 -16.635269 99.399509 -9.6289787 -0.39408562 308.22159 -16.635269 0 1305600 -16.636418 -16.636418 -15.888798 -10.801839 -17.811238 -19.053317 -16.636418 0 1305700 -16.63644 -16.63644 1.0490052 1.7352129 0.43359963 0.97820289 -16.63644 0 1305800 -16.63644 -16.63644 -0.079159333 0.06141547 -0.16658966 -0.13230381 -16.63644 0 1305900 -16.63644 -16.63644 0.0075232216 0.0070569258 0.010525462 0.0049872767 -16.63644 0 1306000 -16.63644 -16.63644 0.0022219724 0.0025878041 0.00089006118 0.0031880518 -16.63644 0 1306100 -16.63644 -16.63644 0.00060246952 0.0015205941 0.00020451357 8.2300859e-05 -16.63644 0 1306200 -16.63644 -16.63644 -0.00010255342 0.00059039854 -0.00022057028 -0.0006774885 -16.63644 0 1306300 -16.63644 -16.63644 -1.2878599e-05 4.1054397e-06 -4.8941678e-06 -3.7847068e-05 -16.63644 0 1306400 -16.63644 -16.63644 7.2946065e-07 5.5095834e-07 1.7294187e-06 -9.19951e-08 -16.63644 0 1306500 -16.63644 -16.63644 4.4585503e-09 2.3704558e-09 4.0413778e-09 6.9638172e-09 -16.63644 0 1306538 -16.63644 -16.63644 1.5472862e-09 1.5291768e-09 2.0645163e-09 1.0481654e-09 -16.63644 0 Loop time of 1.72842 on 1 procs for 994 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 = -16.6352687251 -16.6364404633 -16.6364404633 Force two-norm initial, final = 0.192263 1.91166e-12 Force max component initial, final = 0.181909 1.21903e-12 Final line search alpha, max atom move = 1 1.21903e-12 Iterations, force evaluations = 994 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4544 | 1.4544 | 1.4544 | 0.0 | 84.15 Neigh | 0.033068 | 0.033068 | 0.033068 | 0.0 | 1.91 Comm | 0.058712 | 0.058712 | 0.058712 | 0.0 | 3.40 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.0010345 | 0.0010345 | 0.0010345 | 0.0 | 0.06 Other | | 0.1809 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62890 ave 62890 max 62890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62890 Ave neighs/atom = 542.155 Neighbor list builds = 31 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 : 1306538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306538 -16.627202 -16.627202 83.137422 -13.661008 0.10300429 262.97027 -16.627202 0 1306600 -16.628053 -16.628053 -3.6562852 0.14642862 -1.33293 -9.7823542 -16.628053 0 1306700 -16.628069 -16.628069 -0.38141899 -1.0973085 1.32119 -1.3681385 -16.628069 0 1306800 -16.628069 -16.628069 -0.064243221 0.039919334 -0.098547543 -0.13410145 -16.628069 0 1306900 -16.628069 -16.628069 0.012867078 0.013309163 0.011369091 0.013922979 -16.628069 0 1307000 -16.628069 -16.628069 0.00065383059 -3.4368907e-06 0.0008699131 0.0010950156 -16.628069 0 1307100 -16.628069 -16.628069 6.3256371e-06 2.0560589e-05 -3.1779478e-05 3.01958e-05 -16.628069 0 1307200 -16.628069 -16.628069 -3.6397547e-08 -6.4177928e-07 4.485045e-08 4.8773619e-07 -16.628069 0 1307239 -16.628069 -16.628069 -1.1563103e-07 -9.0941878e-08 -1.2246136e-07 -1.3348986e-07 -16.628069 0 Loop time of 1.15133 on 1 procs for 701 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 = -16.6272020782 -16.6280693839 -16.6280693839 Force two-norm initial, final = 0.164128 1.2171e-10 Force max component initial, final = 0.155285 7.8826e-11 Final line search alpha, max atom move = 1 7.8826e-11 Iterations, force evaluations = 701 1401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95545 | 0.95545 | 0.95545 | 0.0 | 82.99 Neigh | 0.031105 | 0.031105 | 0.031105 | 0.0 | 2.70 Comm | 0.042643 | 0.042643 | 0.042643 | 0.0 | 3.70 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.06 Other | | 0.1212 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 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 : 1307239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307239 -16.620518 -16.620518 68.267414 -15.068537 0.40808845 219.46269 -16.620518 0 1307300 -16.621125 -16.621125 1.6911748 1.6999288 1.4902529 1.8833427 -16.621125 0 1307400 -16.621129 -16.621129 0.31456718 -0.54591665 0.9976754 0.4919428 -16.621129 0 1307500 -16.621129 -16.621129 0.0080641032 0.0004148116 0.026688331 -0.0029108335 -16.621129 0 1307600 -16.621129 -16.621129 1.0516188e-05 0.00012617228 -2.0958279e-05 -7.366544e-05 -16.621129 0 1307626 -16.621129 -16.621129 -6.1575348e-06 -1.7622241e-05 -2.5431225e-05 2.4580862e-05 -16.621129 0 Loop time of 0.646549 on 1 procs for 387 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 = -16.6205177599 -16.6211293133 -16.6211293133 Force two-norm initial, final = 0.137015 2.26107e-07 Force max component initial, final = 0.129654 5.00054e-08 Final line search alpha, max atom move = 0.5 2.50027e-08 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53295 | 0.53295 | 0.53295 | 0.0 | 82.43 Neigh | 0.0223 | 0.0223 | 0.0223 | 0.0 | 3.45 Comm | 0.023726 | 0.023726 | 0.023726 | 0.0 | 3.67 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.06 Other | | 0.06706 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1307626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307626 -16.615147 -16.615147 54.303512 -14.816635 0.84288968 176.88428 -16.615147 0 1307700 -16.615547 -16.615547 0.5696306 -0.17692321 1.7454131 0.14040194 -16.615547 0 1307800 -16.615549 -16.615549 -0.0050964422 -0.0037849613 0.010634498 -0.022138863 -16.615549 0 1307900 -16.615549 -16.615549 -6.8889544e-05 0.00011815698 -0.00064544786 0.00032062224 -16.615549 0 1307945 -16.615549 -16.615549 0.00013529784 -0.00037410441 -6.1574466e-05 0.00084157239 -16.615549 0 Loop time of 0.541751 on 1 procs for 319 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 = -16.6151465599 -16.6155491039 -16.6155491039 Force two-norm initial, final = 0.110501 1.47108e-06 Force max component initial, final = 0.104541 4.9738e-07 Final line search alpha, max atom move = 1 4.9738e-07 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43632 | 0.43632 | 0.43632 | 0.0 | 80.54 Neigh | 0.025669 | 0.025669 | 0.025669 | 0.0 | 4.74 Comm | 0.020156 | 0.020156 | 0.020156 | 0.0 | 3.72 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.06 Other | | 0.05918 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 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 : 1307945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307945 -16.611014 -16.611014 42.703145 -10.577062 1.8965898 136.78991 -16.611014 0 1308000 -16.611252 -16.611252 4.5299641 7.9688676 1.6010112 4.0200134 -16.611252 0 1308100 -16.611257 -16.611257 -0.7776037 -1.1552924 -0.59547981 -0.58203894 -16.611257 0 1308200 -16.611257 -16.611257 0.020113214 0.26923061 0.12784728 -0.33673824 -16.611257 0 1308300 -16.611257 -16.611257 0.5671052 0.462622 0.51944853 0.71924506 -16.611257 0 1308400 -16.611257 -16.611257 6.3193732e-05 0.00073196952 5.702933e-05 -0.00059941765 -16.611257 0 1308500 -16.611257 -16.611257 2.8860584e-05 4.6847491e-05 3.2406838e-05 7.3274233e-06 -16.611257 0 1308553 -16.611257 -16.611257 -2.1703488e-07 5.9755044e-07 1.5566896e-07 -1.404324e-06 -16.611257 0 Loop time of 0.932092 on 1 procs for 608 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 = -16.6110139821 -16.6112572595 -16.6112572595 Force two-norm initial, final = 0.0853601 1.97801e-09 Force max component initial, final = 0.0808707 8.30248e-10 Final line search alpha, max atom move = 1 8.30248e-10 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78185 | 0.78185 | 0.78185 | 0.0 | 83.88 Neigh | 0.013524 | 0.013524 | 0.013524 | 0.0 | 1.45 Comm | 0.034901 | 0.034901 | 0.034901 | 0.0 | 3.74 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.06 Other | | 0.1011 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308553 -16.608061 -16.608061 29.289278 -8.7114189 0.20897787 96.370274 -16.608061 0 1308600 -16.608181 -16.608181 1.2310319 0.13021404 2.6061226 0.95675901 -16.608181 0 1308700 -16.608185 -16.608185 0.02056565 0.74842582 -0.24930681 -0.43742207 -16.608185 0 1308800 -16.608185 -16.608185 0.45895716 0.096032123 0.73844656 0.5423928 -16.608185 0 1308900 -16.608185 -16.608185 0.14818094 0.062016525 0.30820505 0.074321231 -16.608185 0 1309000 -16.608185 -16.608185 0.00029468188 0.00041860342 0.00014529001 0.00032015222 -16.608185 0 1309010 -16.608185 -16.608185 -1.5879427e-05 -2.3235761e-05 1.6160145e-05 -4.0562666e-05 -16.608185 0 Loop time of 0.726022 on 1 procs for 457 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 = -16.6080609125 -16.6081852571 -16.6081852571 Force two-norm initial, final = 0.0602252 8.2714e-08 Force max component initial, final = 0.0569893 2.39871e-08 Final line search alpha, max atom move = 0.5 1.19936e-08 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61059 | 0.61059 | 0.61059 | 0.0 | 84.10 Neigh | 0.006907 | 0.006907 | 0.006907 | 0.0 | 0.95 Comm | 0.027132 | 0.027132 | 0.027132 | 0.0 | 3.74 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.07 Other | | 0.08079 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309010 -16.606251 -16.606251 17.135611 -6.1687757 -0.68478355 58.260391 -16.606251 0 1309100 -16.606298 -16.606298 -0.37176533 -0.6809915 -0.63389664 0.19959214 -16.606298 0 1309200 -16.606298 -16.606298 0.3783659 0.254397 0.37084144 0.50985926 -16.606298 0 1309300 -16.606298 -16.606298 -0.016674527 0.05120807 -0.0050995806 -0.096132071 -16.606298 0 1309400 -16.606298 -16.606298 -0.0027117834 0.0056899847 0.00088043131 -0.014705766 -16.606298 0 1309459 -16.606298 -16.606298 4.8231222e-06 9.1456311e-06 6.4824928e-06 -1.1587574e-06 -16.606298 0 Loop time of 0.875774 on 1 procs for 449 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.606251462 -16.6062982527 -16.6062982527 Force two-norm initial, final = 0.0364883 7.76234e-08 Force max component initial, final = 0.0344591 2.21231e-08 Final line search alpha, max atom move = 0.5 1.10616e-08 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75563 | 0.75563 | 0.75563 | 0.0 | 86.28 Neigh | 0.0038998 | 0.0038998 | 0.0038998 | 0.0 | 0.45 Comm | 0.02537 | 0.02537 | 0.02537 | 0.0 | 2.90 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.05 Other | | 0.09034 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309459 -16.605554 -16.605554 7.5469485 -0.50395055 -0.35739881 23.502195 -16.605554 0 1309500 -16.605561 -16.605561 -0.13202705 -0.53159278 -0.064563692 0.20007533 -16.605561 0 1309600 -16.605561 -16.605561 -0.0074682126 -0.02479479 -0.001158812 0.0035489641 -16.605561 0 1309700 -16.605561 -16.605561 -0.011868091 -0.029551363 0.0095140445 -0.015566954 -16.605561 0 1309733 -16.605561 -16.605561 0.0006999618 0.0012353617 0.00019816565 0.00066635804 -16.605561 0 Loop time of 0.427426 on 1 procs for 274 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 = -16.6055535221 -16.6055609703 -16.6055609703 Force two-norm initial, final = 0.0146061 1.55403e-06 Force max component initial, final = 0.0139023 7.30791e-07 Final line search alpha, max atom move = 1 7.30791e-07 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36157 | 0.36157 | 0.36157 | 0.0 | 84.59 Neigh | 0.001929 | 0.001929 | 0.001929 | 0.0 | 0.45 Comm | 0.016072 | 0.016072 | 0.016072 | 0.0 | 3.76 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.07 Other | | 0.0475 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309733 -16.605955 -16.605955 -3.7287736 1.0218476 -0.053181037 -12.154987 -16.605955 0 1309800 -16.605957 -16.605957 0.18411682 -0.11875556 0.1197691 0.55133693 -16.605957 0 1309900 -16.605957 -16.605957 0.04109983 -0.049168697 0.11799647 0.054471713 -16.605957 0 1310000 -16.605957 -16.605957 0.016233674 0.015225739 0.04873495 -0.015259667 -16.605957 0 1310100 -16.605957 -16.605957 -0.00025849981 -0.001352423 -0.00047476244 0.0010516861 -16.605957 0 1310200 -16.605957 -16.605957 -4.0152737e-05 1.4062631e-05 4.9002403e-05 -0.00018352325 -16.605957 0 1310300 -16.605957 -16.605957 -6.6871334e-05 -6.3505716e-05 -6.5868326e-05 -7.123996e-05 -16.605957 0 1310400 -16.605957 -16.605957 -3.7841823e-06 -2.9946949e-06 -4.9918738e-06 -3.3659781e-06 -16.605957 0 1310500 -16.605957 -16.605957 -5.1815928e-08 -5.7026074e-09 -1.3106055e-07 -1.8684622e-08 -16.605957 0 1310566 -16.605957 -16.605957 -2.6126526e-08 2.6102087e-08 1.3390855e-08 -1.1787252e-07 -16.605957 0 Loop time of 1.37409 on 1 procs for 833 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6059546961 -16.605956748 -16.605956748 Force two-norm initial, final = 0.00758213 7.26358e-11 Force max component initial, final = 0.00719042 6.97288e-11 Final line search alpha, max atom move = 1 6.97288e-11 Iterations, force evaluations = 833 1663 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1729 | 1.1729 | 1.1729 | 0.0 | 85.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046653 | 0.046653 | 0.046653 | 0.0 | 3.40 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.06 Other | | 0.1535 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 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 : 1310566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310566 -16.607454 -16.607454 -14.051882 3.7873948 -0.30093269 -45.642109 -16.607454 0 1310600 -16.607481 -16.607481 2.7669116 5.3854582 1.7735561 1.1417206 -16.607481 0 1310700 -16.607484 -16.607484 0.27422983 0.70650134 -0.38908009 0.50526824 -16.607484 0 1310800 -16.607484 -16.607484 0.20063394 0.1471453 0.15535672 0.29939978 -16.607484 0 1310900 -16.607484 -16.607484 0.0030080344 0.0028332476 0.0040203706 0.0021704849 -16.607484 0 1310941 -16.607484 -16.607484 -4.7125221e-06 6.8335052e-07 6.9650688e-07 -1.5517424e-05 -16.607484 0 Loop time of 0.762852 on 1 procs for 375 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 = -16.607453883 -16.6074842311 -16.6074842311 Force two-norm initial, final = 0.0285254 2.43338e-07 Force max component initial, final = 0.0269994 6.40663e-08 Final line search alpha, max atom move = 0.5 3.20332e-08 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61531 | 0.61531 | 0.61531 | 0.0 | 80.66 Neigh | 0.0068655 | 0.0068655 | 0.0068655 | 0.0 | 0.90 Comm | 0.034456 | 0.034456 | 0.034456 | 0.0 | 4.52 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.05 Other | | 0.1057 | | | 13.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310941 -16.61009 -16.61009 -24.976962 6.5343746 -0.83563245 -80.629629 -16.61009 0 1311000 -16.610178 -16.610178 -1.746559 2.8419043 -2.4605817 -5.6209997 -16.610178 0 1311100 -16.610183 -16.610183 0.44083425 1.8548666 0.072141611 -0.60450551 -16.610183 0 1311200 -16.610183 -16.610183 -0.48274865 -0.61480679 0.10139921 -0.93483836 -16.610183 0 1311300 -16.610184 -16.610184 -0.31014689 -0.075247722 -0.2904847 -0.56470824 -16.610184 0 1311400 -16.610184 -16.610184 -0.00039156449 -0.00036480545 -0.00035715224 -0.0004527358 -16.610184 0 1311437 -16.610184 -16.610184 -6.9083529e-05 3.1100328e-05 -0.00023396396 -4.3869564e-06 -16.610184 0 Loop time of 1.52212 on 1 procs for 496 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6100899933 -16.6101835515 -16.6101835515 Force two-norm initial, final = 0.0502824 2.23674e-07 Force max component initial, final = 0.0476917 1.38367e-07 Final line search alpha, max atom move = 0.5 6.91834e-08 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2551 | 1.2551 | 1.2551 | 0.0 | 82.46 Neigh | 0.0099812 | 0.0099812 | 0.0099812 | 0.0 | 0.66 Comm | 0.063385 | 0.063385 | 0.063385 | 0.0 | 4.16 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.03 Other | | 0.1929 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 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 : 1311437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311437 -16.613899 -16.613899 -34.710529 9.6087619 -1.0866223 -112.65373 -16.613899 0 1311500 -16.614085 -16.614085 -5.3264202 -4.4152123 -0.84867483 -10.715373 -16.614085 0 1311600 -16.614088 -16.614088 -0.19719891 -0.59011095 0.1992434 -0.20072919 -16.614088 0 1311700 -16.614088 -16.614088 0.017986087 0.014794966 0.015843968 0.023319328 -16.614088 0 1311792 -16.614088 -16.614088 -3.5338514e-06 8.9737126e-06 -7.3052907e-05 5.347764e-05 -16.614088 0 Loop time of 0.749276 on 1 procs for 355 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6138990198 -16.6140883819 -16.6140883819 Force two-norm initial, final = 0.0703635 9.67618e-07 Force max component initial, final = 0.0666226 1.86773e-07 Final line search alpha, max atom move = 0.5 9.33865e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59037 | 0.59037 | 0.59037 | 0.0 | 78.79 Neigh | 0.025595 | 0.025595 | 0.025595 | 0.0 | 3.42 Comm | 0.037641 | 0.037641 | 0.037641 | 0.0 | 5.02 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.01 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.05 Other | | 0.09518 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 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 : 1311792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311792 -16.618938 -16.618938 -45.181323 11.186675 -0.54335261 -146.18729 -16.618938 0 1311800 -16.619155 -16.619155 0.61128444 0.84672351 10.539976 -9.5528462 -16.619155 0 1311900 -16.619259 -16.619259 -0.80684224 -2.0063404 1.4349815 -1.8491678 -16.619259 0 1312000 -16.61926 -16.61926 -0.32360447 -1.2376835 0.63886069 -0.37199061 -16.61926 0 1312100 -16.61926 -16.61926 0.10341027 -0.12455846 0.38032078 0.05446848 -16.61926 0 1312200 -16.61926 -16.61926 0.00062229845 -0.042388446 0.024421302 0.019834039 -16.61926 0 1312300 -16.61926 -16.61926 0.0024858862 0.0043492922 0.0014807884 0.0016275779 -16.61926 0 1312400 -16.61926 -16.61926 3.2350434e-06 3.5028764e-06 4.5210312e-06 1.6812225e-06 -16.61926 0 1312463 -16.61926 -16.61926 8.2997992e-08 -5.699237e-09 4.2186782e-07 -1.6717461e-07 -16.61926 0 Loop time of 1.9389 on 1 procs for 671 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6189378174 -16.619260103 -16.619260103 Force two-norm initial, final = 0.091219 1.01784e-09 Force max component initial, final = 0.0864336 2.49362e-10 Final line search alpha, max atom move = 0.5 1.24681e-10 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6387 | 1.6387 | 1.6387 | 0.0 | 84.52 Neigh | 0.034534 | 0.034534 | 0.034534 | 0.0 | 1.78 Comm | 0.09464 | 0.09464 | 0.09464 | 0.0 | 4.88 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.04 Other | | 0.1701 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62923 ave 62923 max 62923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62923 Ave neighs/atom = 542.44 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 : 1312463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312463 -16.625274 -16.625274 -56.189336 11.332186 -0.97613239 -178.92406 -16.625274 0 1312500 -16.625732 -16.625732 -8.4893505 -10.282943 -12.792951 -2.3921572 -16.625732 0 1312600 -16.625766 -16.625766 -0.070688135 -0.41836034 0.10044711 0.10584882 -16.625766 0 1312700 -16.625767 -16.625767 -0.054737833 0.031734896 0.14022271 -0.3361711 -16.625767 0 1312800 -16.625767 -16.625767 -0.0018534119 0.0014778913 0.0067153492 -0.013753476 -16.625767 0 1312900 -16.625767 -16.625767 0.0036797248 0.005478693 -0.0025434514 0.0081039328 -16.625767 0 1312944 -16.625767 -16.625767 0.005523057 0.0078045731 0.001062122 0.0077024758 -16.625767 0 Loop time of 1.00494 on 1 procs for 481 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 = -16.6252744253 -16.6257669475 -16.6257669475 Force two-norm initial, final = 0.111584 6.54139e-06 Force max component initial, final = 0.105757 4.61116e-06 Final line search alpha, max atom move = 1 4.61116e-06 Iterations, force evaluations = 481 961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78364 | 0.78364 | 0.78364 | 0.0 | 77.98 Neigh | 0.066928 | 0.066928 | 0.066928 | 0.0 | 6.66 Comm | 0.0349 | 0.0349 | 0.0349 | 0.0 | 3.47 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.06 Other | | 0.1187 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62931 ave 62931 max 62931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62931 Ave neighs/atom = 542.509 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 : 1312944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312944 -16.632984 -16.632984 -66.120802 11.874936 0.072260214 -210.3096 -16.632984 0 1313000 -16.633665 -16.633665 1.1316478 1.2362161 1.5289041 0.62982315 -16.633665 0 1313100 -16.633682 -16.633682 -0.17955639 0.021370085 -0.42657311 -0.13346616 -16.633682 0 1313200 -16.633682 -16.633682 -0.0098095038 0.024713903 -0.019527643 -0.034614772 -16.633682 0 1313300 -16.633682 -16.633682 -0.00023379285 -0.0043420728 -0.0042939807 0.007934675 -16.633682 0 1313400 -16.633682 -16.633682 -0.00067828674 0.0016978362 0.0019237196 -0.005656416 -16.633682 0 1313500 -16.633682 -16.633682 2.743172e-05 -0.00018020428 -0.00024713003 0.00050962947 -16.633682 0 1313600 -16.633682 -16.633682 -7.619599e-05 8.6539575e-05 9.4904823e-05 -0.00041003237 -16.633682 0 1313658 -16.633682 -16.633682 -1.0173652e-05 -1.040044e-05 -9.0848521e-06 -1.1035664e-05 -16.633682 0 Loop time of 1.40113 on 1 procs for 714 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 = -16.6329840655 -16.6336820769 -16.6336820769 Force two-norm initial, final = 0.131193 7.19632e-08 Force max component initial, final = 0.124261 1.68471e-08 Final line search alpha, max atom move = 0.5 8.42357e-09 Iterations, force evaluations = 714 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1456 | 1.1456 | 1.1456 | 0.0 | 81.76 Neigh | 0.03075 | 0.03075 | 0.03075 | 0.0 | 2.19 Comm | 0.051298 | 0.051298 | 0.051298 | 0.0 | 3.66 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.02 Modify | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 0.06 Other | | 0.1724 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62892 ave 62892 max 62892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62892 Ave neighs/atom = 542.172 Neighbor list builds = 25 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 : 1313658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313658 -16.642135 -16.642135 -76.927833 9.899192 0.17785579 -240.86055 -16.642135 0 1313700 -16.643032 -16.643032 -0.079354291 -1.7547644 -0.9423194 2.459021 -16.643032 0 1313800 -16.64307 -16.64307 1.1295153 -0.59146587 0.41714397 3.5628679 -16.64307 0 1313900 -16.643071 -16.643071 -0.15960861 0.28653401 -0.84075922 0.075399371 -16.643071 0 1314000 -16.643071 -16.643071 0.19786278 0.27697143 0.34572822 -0.02911131 -16.643071 0 1314100 -16.643071 -16.643071 -0.0028596102 -0.0025222796 -0.0034092099 -0.002647341 -16.643071 0 1314106 -16.643071 -16.643071 -9.9756699e-05 -7.9626543e-05 -0.00013236415 -8.7279408e-05 -16.643071 0 Loop time of 0.838788 on 1 procs for 448 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 = -16.6421348353 -16.6430710109 -16.6430710109 Force two-norm initial, final = 0.150247 7.65635e-07 Force max component initial, final = 0.142249 1.60396e-07 Final line search alpha, max atom move = 0.5 8.01982e-08 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68239 | 0.68239 | 0.68239 | 0.0 | 81.35 Neigh | 0.026021 | 0.026021 | 0.026021 | 0.0 | 3.10 Comm | 0.031992 | 0.031992 | 0.031992 | 0.0 | 3.81 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.06 Other | | 0.09771 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62948 ave 62948 max 62948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62948 Ave neighs/atom = 542.655 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 : 1314106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314106 -16.652754 -16.652754 -88.4766 5.1890336 0.94152007 -271.56035 -16.652754 0 1314200 -16.653949 -16.653949 -6.1876905 -3.6503364 -3.9872605 -10.925475 -16.653949 0 1314300 -16.653957 -16.653957 -0.0086974142 0.26461334 0.71279016 -1.0034957 -16.653957 0 1314400 -16.653957 -16.653957 0.00316732 -0.5973355 0.41385292 0.19298455 -16.653957 0 1314500 -16.653957 -16.653957 -0.02738504 0.012505399 -0.052015944 -0.042644575 -16.653957 0 1314600 -16.653957 -16.653957 -2.0595015e-05 -1.7378448e-05 -1.6877281e-05 -2.7529316e-05 -16.653957 0 1314700 -16.653957 -16.653957 5.4105769e-06 5.5703501e-06 2.4964173e-06 8.1649634e-06 -16.653957 0 1314800 -16.653957 -16.653957 -3.5769795e-07 -2.8757876e-07 -9.2424631e-07 1.3873123e-07 -16.653957 0 1314812 -16.653957 -16.653957 -1.8461547e-09 3.3800471e-09 -1.0074027e-08 1.1555159e-09 -16.653957 0 Loop time of 1.47285 on 1 procs for 706 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 = -16.6527542621 -16.6539570401 -16.6539570401 Force two-norm initial, final = 0.169278 2.71585e-10 Force max component initial, final = 0.160299 5.45706e-11 Final line search alpha, max atom move = 0.5 2.72853e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1819 | 1.1819 | 1.1819 | 0.0 | 80.25 Neigh | 0.036934 | 0.036934 | 0.036934 | 0.0 | 2.51 Comm | 0.078969 | 0.078969 | 0.078969 | 0.0 | 5.36 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.06 Other | | 0.174 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 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 : 1314812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314812 -16.664807 -16.664807 -97.227805 -1.041217 2.6362609 -293.27846 -16.664807 0 1314900 -16.666257 -16.666257 12.018383 17.868153 16.080893 2.1061034 -16.666257 0 1315000 -16.66626 -16.66626 -0.58672596 -1.2723847 -0.039409947 -0.44838325 -16.66626 0 1315100 -16.666261 -16.666261 -0.39434231 -0.25881546 -0.80153288 -0.12267859 -16.666261 0 1315200 -16.666261 -16.666261 -0.034664038 -0.043024937 -0.039973268 -0.02099391 -16.666261 0 1315300 -16.666261 -16.666261 0.0033472255 0.011369956 0.014294208 -0.015622488 -16.666261 0 1315400 -16.666261 -16.666261 -0.01322506 -0.018055441 -0.020564692 -0.0010550482 -16.666261 0 1315454 -16.666261 -16.666261 -0.00020786708 -0.00094209197 -0.00088077641 0.0011992671 -16.666261 0 Loop time of 1.3199 on 1 procs for 642 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 = -16.6648069758 -16.666261049 -16.666261049 Force two-norm initial, final = 0.183108 1.38991e-06 Force max component initial, final = 0.173021 7.07538e-07 Final line search alpha, max atom move = 1 7.07538e-07 Iterations, force evaluations = 642 1283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0666 | 1.0666 | 1.0666 | 0.0 | 80.81 Neigh | 0.037489 | 0.037489 | 0.037489 | 0.0 | 2.84 Comm | 0.046875 | 0.046875 | 0.046875 | 0.0 | 3.55 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.06 Other | | 0.168 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63018 ave 63018 max 63018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63018 Ave neighs/atom = 543.259 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 : 1315454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315454 -16.678053 -16.678053 -104.18567 -9.817785 6.195025 -308.93426 -16.678053 0 1315500 -16.679629 -16.679629 -3.8244894 -30.422872 6.2631171 12.686287 -16.679629 0 1315600 -16.679706 -16.679706 0.0030692982 0.04189218 0.072510652 -0.10519494 -16.679706 0 1315700 -16.679706 -16.679706 -0.091456923 -0.051527031 -0.00660591 -0.21623783 -16.679706 0 1315800 -16.679706 -16.679706 0.005846685 0.0061292933 0.004661567 0.0067491946 -16.679706 0 1315853 -16.679706 -16.679706 -1.0207758e-05 0.00029537591 0.00016084578 -0.00048684497 -16.679706 0 Loop time of 0.787189 on 1 procs for 399 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 = -16.6780528549 -16.6797063422 -16.6797063422 Force two-norm initial, final = 0.193222 7.07917e-07 Force max component initial, final = 0.182146 2.87059e-07 Final line search alpha, max atom move = 0.5 1.43529e-07 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61633 | 0.61633 | 0.61633 | 0.0 | 78.29 Neigh | 0.035756 | 0.035756 | 0.035756 | 0.0 | 4.54 Comm | 0.030954 | 0.030954 | 0.030954 | 0.0 | 3.93 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.06 Other | | 0.1036 | | | 13.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63090 ave 63090 max 63090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63090 Ave neighs/atom = 543.879 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1315853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315853 -16.691995 -16.691995 -107.75592 -21.284305 11.31908 -313.30255 -16.691995 0 1315900 -16.693645 -16.693645 -7.7250702 -23.291122 20.826904 -20.710993 -16.693645 0 1316000 -16.693716 -16.693716 -1.7572701 0.310326 -3.3689008 -2.2132354 -16.693716 0 1316100 -16.693718 -16.693718 0.23926474 0.51472202 0.076220927 0.12685128 -16.693718 0 1316200 -16.693718 -16.693718 -0.067526873 -0.23576163 -0.06174702 0.094928026 -16.693718 0 1316300 -16.693718 -16.693718 6.1164897e-05 0.00010918813 -2.4520601e-05 9.8827166e-05 -16.693718 0 1316400 -16.693718 -16.693718 2.3699769e-07 1.7655448e-07 1.3674809e-07 3.9769049e-07 -16.693718 0 1316436 -16.693718 -16.693718 -5.385493e-08 6.5712577e-08 -6.1416977e-08 -1.6586039e-07 -16.693718 0 Loop time of 1.1621 on 1 procs for 583 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 = -16.6919947805 -16.6937176406 -16.6937176406 Force two-norm initial, final = 0.196481 1.1201e-10 Force max component initial, final = 0.184605 9.77373e-11 Final line search alpha, max atom move = 1 9.77373e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93194 | 0.93194 | 0.93194 | 0.0 | 80.19 Neigh | 0.052887 | 0.052887 | 0.052887 | 0.0 | 4.55 Comm | 0.044619 | 0.044619 | 0.044619 | 0.0 | 3.84 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.07 Other | | 0.1317 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 Neighbor list builds = 39 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 : 1316436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316436 -16.705697 -16.705697 -102.85676 -35.869756 20.852847 -293.55336 -16.705697 0 1316500 -16.707204 -16.707204 3.936084 -12.099052 12.405823 11.501481 -16.707204 0 1316600 -16.70725 -16.70725 -0.17475838 0.69536455 -0.47585441 -0.74378529 -16.70725 0 1316700 -16.70725 -16.70725 0.29649206 0.4974777 0.60320266 -0.21120419 -16.70725 0 1316800 -16.70725 -16.70725 0.11334944 -0.22399918 0.084674499 0.47937301 -16.70725 0 1316900 -16.70725 -16.70725 -0.097424307 0.07776389 -0.0039955837 -0.36604123 -16.70725 0 1317000 -16.70725 -16.70725 -0.019609481 -0.035791094 0.012404691 -0.035442042 -16.70725 0 1317100 -16.70725 -16.70725 0.034152017 0.080936145 -0.011296321 0.032816228 -16.70725 0 1317165 -16.70725 -16.70725 -6.5130906e-06 -2.6791034e-05 -1.4133183e-05 2.1384946e-05 -16.70725 0 Loop time of 1.39875 on 1 procs for 729 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 = -16.7056966592 -16.7072504594 -16.7072504594 Force two-norm initial, final = 0.185636 4.79229e-07 Force max component initial, final = 0.17286 1.35234e-07 Final line search alpha, max atom move = 0.5 6.76168e-08 Iterations, force evaluations = 729 1457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.102 | 1.102 | 1.102 | 0.0 | 78.78 Neigh | 0.068385 | 0.068385 | 0.068385 | 0.0 | 4.89 Comm | 0.053789 | 0.053789 | 0.053789 | 0.0 | 3.85 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.02 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.06 Other | | 0.1735 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 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 : 1317165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317165 -16.717729 -16.717729 -89.018092 -52.458051 34.088318 -248.68454 -16.717729 0 1317200 -16.718785 -16.718785 2.0282956 2.6662729 1.1926187 2.2259952 -16.718785 0 1317300 -16.718847 -16.718847 0.38240979 0.62702895 0.21328623 0.3069142 -16.718847 0 1317400 -16.718847 -16.718847 0.014082809 -0.00039614003 0.029056198 0.013588369 -16.718847 0 1317500 -16.718847 -16.718847 7.2668389e-05 0.00017018872 -0.00019809264 0.00024590909 -16.718847 0 1317600 -16.718847 -16.718847 -8.8697601e-07 -7.5402161e-07 -9.9115637e-07 -9.1575004e-07 -16.718847 0 1317700 -16.718847 -16.718847 -6.616886e-07 -9.5820561e-07 -4.2763272e-07 -5.9922748e-07 -16.718847 0 1317800 -16.718847 -16.718847 5.7720353e-09 6.6714042e-09 4.1272896e-09 6.5174121e-09 -16.718847 0 1317900 -16.718847 -16.718847 6.2625095e-09 3.9051347e-09 8.0175503e-10 1.4080639e-08 -16.718847 0 1317945 -16.718847 -16.718847 1.4484797e-09 3.5835647e-09 -7.1815212e-10 1.4800266e-09 -16.718847 0 Loop time of 1.53862 on 1 procs for 780 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 = -16.7177286119 -16.7188474542 -16.7188474542 Force two-norm initial, final = 0.16041 2.3853e-12 Force max component initial, final = 0.146355 2.10799e-12 Final line search alpha, max atom move = 1 2.10799e-12 Iterations, force evaluations = 780 1559 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2702 | 1.2702 | 1.2702 | 0.0 | 82.56 Neigh | 0.020526 | 0.020526 | 0.020526 | 0.0 | 1.33 Comm | 0.056602 | 0.056602 | 0.056602 | 0.0 | 3.68 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.00097299 | 0.00097299 | 0.00097299 | 0.0 | 0.06 Other | | 0.1901 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63202 ave 63202 max 63202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63202 Ave neighs/atom = 544.845 Neighbor list builds = 15 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 : 1317945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317945 -16.726378 -16.726378 -66.542539 -70.343202 48.425059 -177.70947 -16.726378 0 1318000 -16.726912 -16.726912 -3.4979671 -4.8188687 -3.2770491 -2.3979836 -16.726912 0 1318100 -16.726927 -16.726927 0.33490935 0.54568781 1.1286476 -0.66960739 -16.726927 0 1318200 -16.726929 -16.726929 -0.37167803 -0.03250709 0.22355112 -1.3060781 -16.726929 0 1318300 -16.726929 -16.726929 0.018635883 0.016724375 0.020168973 0.019014302 -16.726929 0 1318400 -16.726929 -16.726929 -9.6508439e-05 2.215971e-05 0.00036907836 -0.00068076339 -16.726929 0 1318500 -16.726929 -16.726929 -3.3753341e-06 -9.2604315e-07 -8.1962977e-07 -8.3803294e-06 -16.726929 0 1318600 -16.726929 -16.726929 -1.269792e-06 -4.6332586e-09 -2.9313065e-06 -8.7343631e-07 -16.726929 0 1318691 -16.726929 -16.726929 -1.4545103e-09 -8.8271386e-09 1.2108853e-08 -7.645245e-09 -16.726929 0 Loop time of 1.4437 on 1 procs for 746 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 = -16.7263777129 -16.7269290725 -16.7269290725 Force two-norm initial, final = 0.122244 3.23968e-11 Force max component initial, final = 0.104537 7.11927e-12 Final line search alpha, max atom move = 0.5 3.55963e-12 Iterations, force evaluations = 746 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1745 | 1.1745 | 1.1745 | 0.0 | 81.35 Neigh | 0.025151 | 0.025151 | 0.025151 | 0.0 | 1.74 Comm | 0.0649 | 0.0649 | 0.0649 | 0.0 | 4.50 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.06 Other | | 0.1781 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 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 : 1318691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318691 -16.730401 -16.730401 -29.317615 -75.969789 66.004633 -77.987689 -16.730401 0 1318700 -16.730483 -16.730483 -12.99026 -17.632526 -10.287786 -11.050469 -16.730483 0 1318800 -16.730516 -16.730516 -1.4994768 -2.0316979 -1.1434502 -1.3232823 -16.730516 0 1318900 -16.730516 -16.730516 -0.012001923 -0.0079981797 -0.016098921 -0.011908667 -16.730516 0 1319000 -16.730516 -16.730516 -0.00051040314 -0.00040095497 -0.00059381294 -0.00053644151 -16.730516 0 1319046 -16.730516 -16.730516 3.1499853e-08 -3.4149627e-07 2.9040987e-07 1.4558596e-07 -16.730516 0 Loop time of 0.671522 on 1 procs for 355 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 = -16.7304011545 -16.730515752 -16.730515752 Force two-norm initial, final = 0.0768797 1.16212e-08 Force max component initial, final = 0.0458611 2.53315e-09 Final line search alpha, max atom move = 0.5 1.26657e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55749 | 0.55749 | 0.55749 | 0.0 | 83.02 Neigh | 0.0059392 | 0.0059392 | 0.0059392 | 0.0 | 0.88 Comm | 0.025787 | 0.025787 | 0.025787 | 0.0 | 3.84 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.07 Other | | 0.08171 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319046 -16.729756 -16.729756 6.1872492 -76.681247 77.776569 17.466425 -16.729756 0 1319100 -16.729773 -16.729773 -0.36999615 1.072351 -0.63329599 -1.5490435 -16.729773 0 1319200 -16.729773 -16.729773 0.0040602243 -0.037148362 -0.04082575 0.090154785 -16.729773 0 1319300 -16.729773 -16.729773 -0.049726862 -0.002954269 -0.037581665 -0.10864465 -16.729773 0 1319400 -16.729773 -16.729773 1.5714123e-05 0.00015164908 -7.4646605e-05 -2.9860106e-05 -16.729773 0 1319406 -16.729773 -16.729773 -1.549114e-05 0.00043001606 -0.0012607075 0.00078421799 -16.729773 0 Loop time of 0.695026 on 1 procs for 360 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 = -16.7297564097 -16.7297732646 -16.7297732646 Force two-norm initial, final = 0.065154 2.248e-06 Force max component initial, final = 0.0457309 7.41098e-07 Final line search alpha, max atom move = 0.5 3.70549e-07 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58726 | 0.58726 | 0.58726 | 0.0 | 84.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025674 | 0.025674 | 0.025674 | 0.0 | 3.69 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.06 Other | | 0.08154 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 1319406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319406 -16.731973 -16.731973 -18.324489 -3.2760948 -2.357024 -49.340348 -16.731973 0 1319500 -16.732015 -16.732015 0.093263258 -0.53378231 0.043751212 0.76982088 -16.732015 0 1319600 -16.732015 -16.732015 -0.0032901353 -0.023922881 -0.00043552252 0.014487998 -16.732015 0 1319607 -16.732015 -16.732015 0.004544312 0.0016064885 0.01215595 -0.00012950266 -16.732015 0 Loop time of 0.426913 on 1 procs for 201 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7319732969 -16.7320151071 -16.7320151071 Force two-norm initial, final = 0.0311481 7.32082e-06 Force max component initial, final = 0.0290118 7.14688e-06 Final line search alpha, max atom move = 1 7.14688e-06 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34412 | 0.34412 | 0.34412 | 0.0 | 80.61 Neigh | 0.0049107 | 0.0049107 | 0.0049107 | 0.0 | 1.15 Comm | 0.014648 | 0.014648 | 0.014648 | 0.0 | 3.43 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.07 Other | | 0.06289 | | | 14.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319607 -16.728409 -16.728409 30.155013 -73.953679 84.461524 79.957195 -16.728409 0 1319700 -16.728523 -16.728523 0.1315072 -0.15429402 2.4302223 -1.8814067 -16.728523 0 1319800 -16.728523 -16.728523 -0.27260499 -0.003791965 -0.48962051 -0.32440249 -16.728523 0 1319900 -16.728523 -16.728523 -0.00022145596 -0.0034917458 -0.0026446268 0.0054720047 -16.728523 0 1319977 -16.728523 -16.728523 2.5030317e-05 0.00025733648 -0.00026666109 8.4415556e-05 -16.728523 0 Loop time of 0.841009 on 1 procs for 370 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7284085116 -16.7285227621 -16.7285227621 Force two-norm initial, final = 0.0830126 4.65708e-07 Force max component initial, final = 0.0496588 1.56767e-07 Final line search alpha, max atom move = 0.5 7.83834e-08 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68504 | 0.68504 | 0.68504 | 0.0 | 81.45 Neigh | 0.043455 | 0.043455 | 0.043455 | 0.0 | 5.17 Comm | 0.039428 | 0.039428 | 0.039428 | 0.0 | 4.69 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.05 Other | | 0.07259 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 Neighbor list builds = 7 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 : 1319977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319977 -16.722997 -16.722997 48.865218 -60.305835 81.657491 125.244 -16.722997 0 1320000 -16.723223 -16.723223 2.8711635 3.4513736 3.1531323 2.0089846 -16.723223 0 1320100 -16.723246 -16.723246 0.19121149 -0.12950742 0.80929772 -0.10615583 -16.723246 0 1320200 -16.723246 -16.723246 0.010654932 -0.031142093 0.074312265 -0.011205376 -16.723246 0 1320300 -16.723246 -16.723246 0.0094464943 0.015350657 0.001128905 0.011859921 -16.723246 0 1320340 -16.723246 -16.723246 -2.4875686e-06 -5.1623339e-06 -7.9577674e-06 5.6573956e-06 -16.723246 0 Loop time of 0.747531 on 1 procs for 363 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7229966173 -16.7232457475 -16.7232457475 Force two-norm initial, final = 0.0987592 4.45509e-07 Force max component initial, final = 0.0736461 9.76374e-08 Final line search alpha, max atom move = 0.5 4.88187e-08 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5772 | 0.5772 | 0.5772 | 0.0 | 77.21 Neigh | 0.014948 | 0.014948 | 0.014948 | 0.0 | 2.00 Comm | 0.036795 | 0.036795 | 0.036795 | 0.0 | 4.92 Output | 0.024523 | 0.024523 | 0.024523 | 0.0 | 3.28 Modify | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.05 Other | | 0.09368 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 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 : 1320340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320340 -16.717207 -16.717207 53.25646 -51.34443 72.532584 138.58123 -16.717207 0 1320400 -16.717497 -16.717497 -9.5530955 -12.232336 -9.4872181 -6.9397328 -16.717497 0 1320500 -16.717502 -16.717502 -0.38091679 -1.825277 0.9808923 -0.29836573 -16.717502 0 1320600 -16.717503 -16.717503 -0.059578379 0.046755653 -0.0079827127 -0.21750808 -16.717503 0 1320700 -16.717503 -16.717503 0.0077226094 0.12025336 0.13613211 -0.23321764 -16.717503 0 1320800 -16.717503 -16.717503 -0.0051591047 -0.0046473662 -0.0053141077 -0.0055158401 -16.717503 0 1320900 -16.717503 -16.717503 -0.00021213648 -0.0002081348 3.5767221e-05 -0.00046404188 -16.717503 0 1321000 -16.717503 -16.717503 1.2391845e-05 6.6351605e-05 4.3092263e-05 -7.2268332e-05 -16.717503 0 1321047 -16.717503 -16.717503 8.5355291e-09 5.4238394e-08 -2.0557257e-08 -8.0745495e-09 -16.717503 0 Loop time of 1.20119 on 1 procs for 707 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 = -16.7172065081 -16.7175027589 -16.7175027589 Force two-norm initial, final = 0.101475 1.03834e-08 Force max component initial, final = 0.0815058 2.18948e-09 Final line search alpha, max atom move = 0.5 1.09474e-09 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0076 | 1.0076 | 1.0076 | 0.0 | 83.88 Neigh | 0.010533 | 0.010533 | 0.010533 | 0.0 | 0.88 Comm | 0.045458 | 0.045458 | 0.045458 | 0.0 | 3.78 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.06 Other | | 0.1367 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321047 -16.711939 -16.711939 48.567083 -40.666304 58.861647 127.50591 -16.711939 0 1321100 -16.712183 -16.712183 -0.5521666 -1.5836899 1.1928319 -1.2656418 -16.712183 0 1321200 -16.712189 -16.712189 -0.41321335 -0.21737546 0.53031744 -1.552582 -16.712189 0 1321300 -16.712189 -16.712189 0.001760906 0.017053891 -0.0075686154 -0.0042025577 -16.712189 0 1321400 -16.712189 -16.712189 0.00063199575 -0.0023863388 0.0025148612 0.0017674649 -16.712189 0 1321402 -16.712189 -16.712189 -1.1015547e-06 1.2271276e-05 -1.0427229e-05 -5.1487109e-06 -16.712189 0 Loop time of 0.636759 on 1 procs for 355 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 = -16.7119392565 -16.7121892246 -16.7121892246 Force two-norm initial, final = 0.0904851 2.71027e-07 Force max component initial, final = 0.0750097 5.89342e-08 Final line search alpha, max atom move = 0.5 2.94671e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52689 | 0.52689 | 0.52689 | 0.0 | 82.75 Neigh | 0.01504 | 0.01504 | 0.01504 | 0.0 | 2.36 Comm | 0.023724 | 0.023724 | 0.023724 | 0.0 | 3.73 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.06 Other | | 0.0706 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63210 ave 63210 max 63210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63210 Ave neighs/atom = 544.914 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321402 -16.707659 -16.707659 39.748326 -29.676993 44.682124 104.23985 -16.707659 0 1321500 -16.707827 -16.707827 -0.034965884 -0.052270526 0.12354373 -0.17617086 -16.707827 0 1321600 -16.707827 -16.707827 -0.086478416 -0.034719955 -0.079295289 -0.14542 -16.707827 0 1321700 -16.707827 -16.707827 -0.0038586074 0.0058265954 0.013805834 -0.031208252 -16.707827 0 1321800 -16.707827 -16.707827 0.01262374 0.0074302884 0.008647998 0.021792933 -16.707827 0 1321900 -16.707827 -16.707827 0.00033969139 0.00047118477 0.00043028162 0.00011760778 -16.707827 0 1322000 -16.707827 -16.707827 2.1469685e-06 1.1363438e-05 8.9901187e-06 -1.3912651e-05 -16.707827 0 1322100 -16.707827 -16.707827 -1.9813969e-07 1.9377819e-07 1.4278713e-07 -9.309844e-07 -16.707827 0 1322200 -16.707827 -16.707827 5.5687403e-09 1.2872759e-07 -9.8451467e-08 -1.3569904e-08 -16.707827 0 1322300 -16.707827 -16.707827 3.1174586e-09 -1.83083e-08 1.9048768e-08 8.6119078e-09 -16.707827 0 1322336 -16.707827 -16.707827 -8.0261432e-10 -1.3391854e-09 5.0679787e-11 -1.1193374e-09 -16.707827 0 Loop time of 1.59397 on 1 procs for 934 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 = -16.7076594561 -16.7078272923 -16.7078272923 Force two-norm initial, final = 0.0726932 1.22432e-12 Force max component initial, final = 0.0613358 7.88191e-13 Final line search alpha, max atom move = 1 7.88191e-13 Iterations, force evaluations = 934 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.331 | 1.331 | 1.331 | 0.0 | 83.50 Neigh | 0.019624 | 0.019624 | 0.019624 | 0.0 | 1.23 Comm | 0.05947 | 0.05947 | 0.05947 | 0.0 | 3.73 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.02 Modify | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 0.06 Other | | 0.1826 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322336 -16.704645 -16.704645 28.523882 -19.807004 30.492603 74.886047 -16.704645 0 1322400 -16.704727 -16.704727 -2.967966 -6.333854 -1.3649446 -1.2050993 -16.704727 0 1322500 -16.70473 -16.70473 0.17208776 -0.79038141 1.2134384 0.09320628 -16.70473 0 1322600 -16.70473 -16.70473 0.34802597 0.096008625 0.098772364 0.84929692 -16.70473 0 1322700 -16.704731 -16.704731 0.089778052 0.028041401 -0.036692841 0.2779856 -16.704731 0 1322800 -16.704731 -16.704731 0.0040014723 0.0034547153 0.0036628793 0.0048868222 -16.704731 0 1322900 -16.704731 -16.704731 -0.00041280167 -1.1169489e-06 0.00048201088 -0.0017192989 -16.704731 0 1323000 -16.704731 -16.704731 -3.6732708e-07 -9.1349328e-06 -3.4668313e-06 1.1499783e-05 -16.704731 0 1323072 -16.704731 -16.704731 9.1046253e-09 1.4386585e-09 1.1738071e-08 1.4137147e-08 -16.704731 0 Loop time of 1.3611 on 1 procs for 736 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 = -16.7046448991 -16.7047305168 -16.7047305168 Force two-norm initial, final = 0.051604 4.05648e-10 Force max component initial, final = 0.0440717 8.10463e-11 Final line search alpha, max atom move = 0.5 4.05232e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1222 | 1.1222 | 1.1222 | 0.0 | 82.45 Neigh | 0.0079675 | 0.0079675 | 0.0079675 | 0.0 | 0.59 Comm | 0.045058 | 0.045058 | 0.045058 | 0.0 | 3.31 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.06 Other | | 0.1849 | | | 13.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63202 ave 63202 max 63202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63202 Ave neighs/atom = 544.845 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 : 1323072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323072 -16.703035 -16.703035 15.017496 -10.141412 15.349912 39.843988 -16.703035 0 1323100 -16.703058 -16.703058 0.54012181 0.11385488 0.78538953 0.72112103 -16.703058 0 1323200 -16.70306 -16.70306 -0.014220601 0.022409615 -0.02645467 -0.038616748 -16.70306 0 1323300 -16.70306 -16.70306 -0.00022010494 -0.001295463 0.00098662995 -0.0003514818 -16.70306 0 1323400 -16.70306 -16.70306 -1.1460494e-05 -1.4747662e-05 -2.8146986e-05 8.5131664e-06 -16.70306 0 1323500 -16.70306 -16.70306 1.4591114e-08 -1.380087e-07 -2.8835371e-08 2.1061741e-07 -16.70306 0 1323600 -16.70306 -16.70306 -9.6723208e-08 -8.0984742e-08 -9.1698368e-08 -1.1748651e-07 -16.70306 0 1323639 -16.70306 -16.70306 1.4595746e-09 1.3543881e-09 4.0482089e-10 2.6195147e-09 -16.70306 0 Loop time of 0.866199 on 1 procs for 567 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 = -16.7030347111 -16.7030597674 -16.7030597674 Force two-norm initial, final = 0.0272696 2.72595e-12 Force max component initial, final = 0.0234519 1.54182e-12 Final line search alpha, max atom move = 1 1.54182e-12 Iterations, force evaluations = 567 1133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73053 | 0.73053 | 0.73053 | 0.0 | 84.34 Neigh | 0.0061591 | 0.0061591 | 0.0061591 | 0.0 | 0.71 Comm | 0.033339 | 0.033339 | 0.033339 | 0.0 | 3.85 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.07 Other | | 0.09542 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 1323639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323639 -16.702873 -16.702873 1.3728358 -2.1123019 1.673266 4.5575434 -16.702873 0 1323700 -16.702873 -16.702873 -0.016842596 0.020809066 0.042214534 -0.11355139 -16.702873 0 1323800 -16.702873 -16.702873 -0.00021806399 0.001440086 8.8701999e-05 -0.0021829799 -16.702873 0 1323900 -16.702873 -16.702873 -3.6759757e-05 -2.0219439e-05 -6.1131157e-05 -2.8928674e-05 -16.702873 0 1324000 -16.702873 -16.702873 1.0397301e-09 4.2547826e-09 3.3609615e-10 -1.4716883e-09 -16.702873 0 1324032 -16.702873 -16.702873 -7.1179727e-09 -1.6347877e-08 8.255953e-09 -1.3261994e-08 -16.702873 0 Loop time of 0.595349 on 1 procs for 393 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 = -16.702872686 -16.7028730619 -16.7028730619 Force two-norm initial, final = 0.00330179 2.69129e-11 Force max component initial, final = 0.00268273 9.62306e-12 Final line search alpha, max atom move = 1 9.62306e-12 Iterations, force evaluations = 393 785 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50765 | 0.50765 | 0.50765 | 0.0 | 85.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022431 | 0.022431 | 0.022431 | 0.0 | 3.77 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.07 Other | | 0.06474 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 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 : 1324032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324032 -16.70416 -16.70416 -11.113899 7.5121218 -11.275427 -29.578391 -16.70416 0 1324100 -16.704173 -16.704173 1.0315549 0.90688311 0.95965446 1.2281271 -16.704173 0 1324200 -16.704173 -16.704173 0.043793962 0.016791228 0.16170081 -0.047110149 -16.704173 0 1324300 -16.704173 -16.704173 0.083461484 0.052927295 0.077003306 0.12045385 -16.704173 0 1324400 -16.704173 -16.704173 -0.0048263746 0.0039995111 0.0029485503 -0.021427185 -16.704173 0 1324500 -16.704173 -16.704173 0.0012013199 -0.0037033077 -0.0036845945 0.010991862 -16.704173 0 1324581 -16.704173 -16.704173 -0.00037492409 0.00063829594 0.00023731327 -0.0020003815 -16.704173 0 Loop time of 0.845876 on 1 procs for 549 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 = -16.7041595369 -16.7041734955 -16.7041734955 Force two-norm initial, final = 0.0201872 1.2744e-06 Force max component initial, final = 0.017411 1.17751e-06 Final line search alpha, max atom move = 1 1.17751e-06 Iterations, force evaluations = 549 1097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71656 | 0.71656 | 0.71656 | 0.0 | 84.71 Neigh | 0.0048532 | 0.0048532 | 0.0048532 | 0.0 | 0.57 Comm | 0.031689 | 0.031689 | 0.031689 | 0.0 | 3.75 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.07 Other | | 0.09203 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324581 -16.706858 -16.706858 -24.2339 15.945505 -24.859653 -63.787551 -16.706858 0 1324600 -16.706912 -16.706912 -4.3321183 -5.1896004 -11.35021 3.5434556 -16.706912 0 1324700 -16.706921 -16.706921 -0.52052907 -0.29019826 0.50591818 -1.7773071 -16.706921 0 1324800 -16.706922 -16.706922 -0.067564762 -0.27653647 -0.12088947 0.19473166 -16.706922 0 1324900 -16.706922 -16.706922 -0.088751405 -0.13806308 -0.01343596 -0.11475518 -16.706922 0 1325000 -16.706922 -16.706922 0.0033667065 -0.0051433554 0.0054502398 0.009793235 -16.706922 0 1325039 -16.706922 -16.706922 -0.017447606 -0.017130026 -0.016586587 -0.018626205 -16.706922 0 Loop time of 0.740813 on 1 procs for 458 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 = -16.7068576897 -16.7069215745 -16.7069215745 Force two-norm initial, final = 0.0435155 1.79708e-05 Force max component initial, final = 0.0375459 1.09637e-05 Final line search alpha, max atom move = 1 1.09637e-05 Iterations, force evaluations = 458 915 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62101 | 0.62101 | 0.62101 | 0.0 | 83.83 Neigh | 0.0089931 | 0.0089931 | 0.0089931 | 0.0 | 1.21 Comm | 0.026441 | 0.026441 | 0.026441 | 0.0 | 3.57 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.06 Other | | 0.08377 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63170 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 544.569 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325039 -16.710864 -16.710864 -33.683166 26.146641 -36.91438 -90.28176 -16.710864 0 1325100 -16.710997 -16.710997 -0.72743439 -1.587516 -1.0795849 0.48479764 -16.710997 0 1325200 -16.711 -16.711 -0.032965689 -0.35931989 0.0036428397 0.25677999 -16.711 0 1325300 -16.711 -16.711 0.00061814736 0.0012655405 0.00065844187 -6.9540313e-05 -16.711 0 1325400 -16.711 -16.711 -8.1739876e-05 -8.6067855e-05 -7.7387616e-05 -8.1764156e-05 -16.711 0 1325402 -16.711 -16.711 3.3870671e-07 4.1330097e-07 2.8280003e-07 3.2001913e-07 -16.711 0 Loop time of 1.08764 on 1 procs for 363 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 = -16.7108638857 -16.7110000975 -16.7110000975 Force two-norm initial, final = 0.0626177 6.63005e-09 Force max component initial, final = 0.0531344 1.75902e-09 Final line search alpha, max atom move = 0.5 8.79511e-10 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92668 | 0.92668 | 0.92668 | 0.0 | 85.20 Neigh | 0.033209 | 0.033209 | 0.033209 | 0.0 | 3.05 Comm | 0.057106 | 0.057106 | 0.057106 | 0.0 | 5.25 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.04 Other | | 0.07015 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325402 -16.715926 -16.715926 -42.458937 34.441339 -49.245923 -112.57223 -16.715926 0 1325500 -16.716141 -16.716141 0.16593541 0.14886122 -0.41151253 0.76045753 -16.716141 0 1325600 -16.716142 -16.716142 -0.17354899 -0.24619142 -0.064918785 -0.20953676 -16.716142 0 1325700 -16.716142 -16.716142 -0.0017127505 -0.014154762 -0.030170513 0.039187023 -16.716142 0 1325800 -16.716142 -16.716142 0.0046110278 0.0043506415 0.0027250698 0.006757372 -16.716142 0 1325878 -16.716142 -16.716142 0.00013909093 0.00019758879 8.876047e-05 0.00013092352 -16.716142 0 Loop time of 0.803934 on 1 procs for 476 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7159260435 -16.7161418794 -16.7161418794 Force two-norm initial, final = 0.0790419 1.50382e-07 Force max component initial, final = 0.0662423 1.16234e-07 Final line search alpha, max atom move = 1 1.16234e-07 Iterations, force evaluations = 476 951 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6707 | 0.6707 | 0.6707 | 0.0 | 83.43 Neigh | 0.010018 | 0.010018 | 0.010018 | 0.0 | 1.25 Comm | 0.030706 | 0.030706 | 0.030706 | 0.0 | 3.82 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.07 Other | | 0.09189 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63114 ave 63114 max 63114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63114 Ave neighs/atom = 544.086 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325878 -16.721613 -16.721613 -47.758709 44.022063 -60.954237 -126.34395 -16.721613 0 1325900 -16.721858 -16.721858 -28.702929 -5.3335227 -50.901341 -29.873924 -16.721858 0 1326000 -16.721885 -16.721885 0.14849156 0.12363127 -0.055449962 0.37729339 -16.721885 0 1326100 -16.721885 -16.721885 -0.21471514 -0.3986256 -0.26149309 0.015973277 -16.721885 0 1326200 -16.721885 -16.721885 -0.017205211 0.009822289 -0.014032593 -0.047405328 -16.721885 0 1326300 -16.721885 -16.721885 -0.0082191849 -0.021941771 0.00024856869 -0.0029643524 -16.721885 0 1326323 -16.721885 -16.721885 0.0041630668 0.0040687844 0.0089489531 -0.00052853722 -16.721885 0 Loop time of 0.763884 on 1 procs for 445 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 = -16.7216128968 -16.7218853722 -16.7218853722 Force two-norm initial, final = 0.0907415 8.33891e-06 Force max component initial, final = 0.074331 5.26414e-06 Final line search alpha, max atom move = 1 5.26414e-06 Iterations, force evaluations = 445 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63319 | 0.63319 | 0.63319 | 0.0 | 82.89 Neigh | 0.013817 | 0.013817 | 0.013817 | 0.0 | 1.81 Comm | 0.029248 | 0.029248 | 0.029248 | 0.0 | 3.83 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.07 Other | | 0.08693 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326323 -16.727195 -16.727195 -45.253102 54.870014 -71.214247 -119.41507 -16.727195 0 1326400 -16.727444 -16.727444 -1.4605896 8.4814583 -8.9125598 -3.9506674 -16.727444 0 1326500 -16.727448 -16.727448 -0.26484395 -0.40262518 -0.26210315 -0.12980351 -16.727448 0 1326600 -16.727448 -16.727448 -0.050235078 0.022508124 -0.11679298 -0.056420377 -16.727448 0 1326700 -16.727448 -16.727448 -0.00019824215 5.7060348e-05 -0.00027821752 -0.00037356926 -16.727448 0 1326800 -16.727448 -16.727448 2.6898808e-05 -4.3285253e-05 0.00011902774 4.9539356e-06 -16.727448 0 1326900 -16.727448 -16.727448 2.163272e-06 7.0227204e-06 -2.2435835e-06 1.7106791e-06 -16.727448 0 1326934 -16.727448 -16.727448 4.2575944e-07 1.8775537e-07 6.9955631e-07 3.8996663e-07 -16.727448 0 Loop time of 1.03399 on 1 procs for 611 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.727194911 -16.7274481321 -16.7274481321 Force two-norm initial, final = 0.0918323 6.05606e-10 Force max component initial, final = 0.0702383 4.11443e-10 Final line search alpha, max atom move = 1 4.11443e-10 Iterations, force evaluations = 611 1221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86502 | 0.86502 | 0.86502 | 0.0 | 83.66 Neigh | 0.011359 | 0.011359 | 0.011359 | 0.0 | 1.10 Comm | 0.039162 | 0.039162 | 0.039162 | 0.0 | 3.79 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.06 Other | | 0.1176 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326934 -16.731481 -16.731481 -34.109873 66.074717 -78.360844 -90.043491 -16.731481 0 1327000 -16.731629 -16.731629 -1.9331149 -1.3430887 -2.5461533 -1.9101025 -16.731629 0 1327100 -16.731631 -16.731631 -0.14042149 -0.068104963 -0.36006435 0.0069048535 -16.731631 0 1327200 -16.731631 -16.731631 -0.049981508 -0.0061165668 0.074806767 -0.21863472 -16.731631 0 1327300 -16.731631 -16.731631 0.00167081 0.013713591 0.010249957 -0.018951117 -16.731631 0 1327359 -16.731631 -16.731631 0.0025322872 0.0097680972 0.0093470845 -0.01151832 -16.731631 0 Loop time of 1.03018 on 1 procs for 425 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 = -16.7314809023 -16.7316311551 -16.7316311551 Force two-norm initial, final = 0.0827217 1.23138e-05 Force max component initial, final = 0.0529512 6.77382e-06 Final line search alpha, max atom move = 1 6.77382e-06 Iterations, force evaluations = 425 849 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87885 | 0.87885 | 0.87885 | 0.0 | 85.31 Neigh | 0.0090604 | 0.0090604 | 0.0090604 | 0.0 | 0.88 Comm | 0.027558 | 0.027558 | 0.027558 | 0.0 | 2.68 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.05 Other | | 0.1141 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 1327359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327359 -16.732918 -16.732918 -10.69695 76.86815 -80.248179 -28.710822 -16.732918 0 1327400 -16.732944 -16.732944 0.20832422 -1.1357028 1.4254184 0.3352571 -16.732944 0 1327500 -16.732945 -16.732945 -0.10705148 -0.61357827 0.27040009 0.022023731 -16.732945 0 1327600 -16.732945 -16.732945 -0.036028959 -0.045630534 -0.0051795686 -0.057276775 -16.732945 0 1327700 -16.732945 -16.732945 0.0036019771 2.9828415e-05 -0.0041106693 0.014886772 -16.732945 0 1327800 -16.732945 -16.732945 -8.9037753e-07 -3.7061094e-05 -2.9001609e-05 6.3391571e-05 -16.732945 0 1327900 -16.732945 -16.732945 2.6847448e-07 3.9333992e-07 2.5193083e-07 1.601527e-07 -16.732945 0 1328000 -16.732945 -16.732945 3.1923032e-09 8.1307784e-10 7.1076319e-09 1.6561998e-09 -16.732945 0 1328079 -16.732945 -16.732945 2.8906792e-10 2.296525e-10 3.1328416e-10 3.2426711e-10 -16.732945 0 Loop time of 1.11818 on 1 procs for 720 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 = -16.732918143 -16.7329446817 -16.7329446817 Force two-norm initial, final = 0.0677913 4.19944e-13 Force max component initial, final = 0.0471836 1.90663e-13 Final line search alpha, max atom move = 1 1.90663e-13 Iterations, force evaluations = 720 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95386 | 0.95386 | 0.95386 | 0.0 | 85.31 Neigh | 0.0019751 | 0.0019751 | 0.0019751 | 0.0 | 0.18 Comm | 0.040656 | 0.040656 | 0.040656 | 0.0 | 3.64 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.07 Other | | 0.1208 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 Neighbor list builds = 2 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 : 1328079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328079 -16.729998 -16.729998 24.499737 83.231933 -75.315552 65.582831 -16.729998 0 1328100 -16.730073 -16.730073 -1.4222592 -0.78397151 -1.9481793 -1.5346267 -16.730073 0 1328200 -16.730079 -16.730079 -0.07676791 -0.062368988 -0.73757089 0.56963615 -16.730079 0 1328300 -16.73008 -16.73008 -0.0194308 -0.049288469 -0.014179057 0.0051751254 -16.73008 0 1328400 -16.73008 -16.73008 -0.010875779 -0.0088907365 -0.0083316336 -0.015404968 -16.73008 0 1328500 -16.73008 -16.73008 0.003397635 0.0022521378 0.0044378367 0.0035029305 -16.73008 0 1328600 -16.73008 -16.73008 -7.7280452e-06 1.9149258e-05 -8.2991847e-06 -3.4034209e-05 -16.73008 0 1328637 -16.73008 -16.73008 2.7385895e-06 3.2316894e-07 8.6737189e-07 7.0252278e-06 -16.73008 0 Loop time of 0.90994 on 1 procs for 558 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 = -16.7299980115 -16.7300795298 -16.7300795298 Force two-norm initial, final = 0.0778501 4.33706e-09 Force max component initial, final = 0.0489357 4.13029e-09 Final line search alpha, max atom move = 1 4.13029e-09 Iterations, force evaluations = 558 1115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73205 | 0.73205 | 0.73205 | 0.0 | 80.45 Neigh | 0.0019729 | 0.0019729 | 0.0019729 | 0.0 | 0.22 Comm | 0.067253 | 0.067253 | 0.067253 | 0.0 | 7.39 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.06 Other | | 0.1079 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 1328637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328637 -16.722111 -16.722111 66.293215 82.479066 -63.292104 179.69268 -16.722111 0 1328700 -16.722608 -16.722608 0.50919199 -0.01312689 1.1216388 0.41906406 -16.722608 0 1328800 -16.722613 -16.722613 0.31275111 -0.35630384 0.13164112 1.1629161 -16.722613 0 1328900 -16.722613 -16.722613 -0.00017787696 -0.00034066241 -0.00024821553 5.5247065e-05 -16.722613 0 1329000 -16.722613 -16.722613 -8.2280971e-06 -8.3319302e-06 -8.3087656e-06 -8.0435957e-06 -16.722613 0 1329100 -16.722613 -16.722613 -2.1999868e-07 -8.018337e-07 1.3906016e-07 2.7775065e-09 -16.722613 0 1329200 -16.722613 -16.722613 6.6278363e-10 -3.744463e-09 2.1388728e-09 3.5939411e-09 -16.722613 0 1329202 -16.722613 -16.722613 -4.2466419e-09 -3.7609896e-09 -7.9805313e-09 -9.9840483e-10 -16.722613 0 Loop time of 1.81207 on 1 procs for 565 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 = -16.7221111469 -16.7226134813 -16.7226134813 Force two-norm initial, final = 0.128565 5.32543e-12 Force max component initial, final = 0.10566 4.69495e-12 Final line search alpha, max atom move = 1 4.69495e-12 Iterations, force evaluations = 565 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5005 | 1.5005 | 1.5005 | 0.0 | 82.80 Neigh | 0.041508 | 0.041508 | 0.041508 | 0.0 | 2.29 Comm | 0.055254 | 0.055254 | 0.055254 | 0.0 | 3.05 Output | 0.0036278 | 0.0036278 | 0.0036278 | 0.0 | 0.20 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.03 Other | | 0.2106 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 1329202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329202 -16.710144 -16.710144 103.84062 71.950314 -47.587178 287.15872 -16.710144 0 1329300 -16.711329 -16.711329 0.73944701 0.78649743 0.71256878 0.71927481 -16.711329 0 1329400 -16.711333 -16.711333 0.68651318 1.3056718 0.60145963 0.15240813 -16.711333 0 1329500 -16.711333 -16.711333 0.73938513 0.32622922 1.3368269 0.55509928 -16.711333 0 1329600 -16.711334 -16.711334 0.047827347 0.3581024 0.15751762 -0.37213798 -16.711334 0 1329700 -16.711334 -16.711334 0.00054456356 0.0014856433 -0.003670425 0.0038184724 -16.711334 0 1329734 -16.711334 -16.711334 0.00087503574 0.0013390232 0.00052505385 0.00076103014 -16.711334 0 Loop time of 1.00599 on 1 procs for 532 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 = -16.7101439965 -16.7113336615 -16.7113336615 Force two-norm initial, final = 0.187568 9.66996e-07 Force max component initial, final = 0.168897 7.87905e-07 Final line search alpha, max atom move = 1 7.87905e-07 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85731 | 0.85731 | 0.85731 | 0.0 | 85.22 Neigh | 0.018531 | 0.018531 | 0.018531 | 0.0 | 1.84 Comm | 0.043201 | 0.043201 | 0.043201 | 0.0 | 4.29 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.05 Other | | 0.08628 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63058 ave 63058 max 63058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63058 Ave neighs/atom = 543.603 Neighbor list builds = 17 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 : 1329734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329734 -16.695992 -16.695992 129.24178 54.365219 -32.164311 365.52443 -16.695992 0 1329800 -16.697761 -16.697761 -4.8211169 -4.1462964 -17.543911 7.2268563 -16.697761 0 1329900 -16.697788 -16.697788 0.7077303 0.61775879 1.2112294 0.29420268 -16.697788 0 1330000 -16.697788 -16.697788 -0.024364076 -0.026402969 -0.0074487577 -0.039240501 -16.697788 0 1330100 -16.697788 -16.697788 -0.029272561 -0.038197029 -0.055259591 0.0056389372 -16.697788 0 1330115 -16.697788 -16.697788 -6.9780761e-05 -0.0017127554 0.00076295791 0.00074045523 -16.697788 0 Loop time of 0.655776 on 1 procs for 381 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 = -16.6959919707 -16.6977877348 -16.6977877348 Force two-norm initial, final = 0.232385 1.91649e-06 Force max component initial, final = 0.215084 1.00847e-06 Final line search alpha, max atom move = 0.5 5.04234e-07 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52587 | 0.52587 | 0.52587 | 0.0 | 80.19 Neigh | 0.040246 | 0.040246 | 0.040246 | 0.0 | 6.14 Comm | 0.024447 | 0.024447 | 0.024447 | 0.0 | 3.73 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.06 Other | | 0.0647 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63066 ave 63066 max 63066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63066 Ave neighs/atom = 543.672 Neighbor list builds = 33 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 : 1330115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330115 -16.681441 -16.681441 139.21499 35.505985 -19.634221 401.7732 -16.681441 0 1330200 -16.683517 -16.683517 -2.1494714 -2.3642011 -1.829772 -2.2544411 -16.683517 0 1330300 -16.683525 -16.683525 -0.41267722 -0.21151946 -0.61581752 -0.41069469 -16.683525 0 1330400 -16.683525 -16.683525 -0.00076953761 -0.00082950066 -0.00024114214 -0.00123797 -16.683525 0 1330483 -16.683525 -16.683525 9.8556888e-08 -5.7237971e-07 1.162493e-06 -2.9444261e-07 -16.683525 0 Loop time of 0.770687 on 1 procs for 368 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6814405504 -16.6835245771 -16.6835245771 Force two-norm initial, final = 0.252929 1.19769e-07 Force max component initial, final = 0.236546 2.35326e-08 Final line search alpha, max atom move = 0.5 1.17663e-08 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65146 | 0.65146 | 0.65146 | 0.0 | 84.53 Neigh | 0.025809 | 0.025809 | 0.025809 | 0.0 | 3.35 Comm | 0.022152 | 0.022152 | 0.022152 | 0.0 | 2.87 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.05 Other | | 0.07079 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63026 ave 63026 max 63026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63026 Ave neighs/atom = 543.328 Neighbor list builds = 25 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330483 -16.667646 -16.667646 134.65336 14.919589 -11.433902 400.47439 -16.667646 0 1330500 -16.6694 -16.6694 4.2386368 -10.99553 31.349754 -7.6383133 -16.6694 0 1330600 -16.669684 -16.669684 -0.21463572 -3.2283876 -1.3583011 3.9427815 -16.669684 0 1330700 -16.669685 -16.669685 0.039447861 -0.010096966 0.04220365 0.086236897 -16.669685 0 1330800 -16.669685 -16.669685 0.0020162832 0.026715572 -0.0021159973 -0.018550725 -16.669685 0 1330846 -16.669685 -16.669685 -1.0933987e-05 2.0177167e-05 -1.8103576e-05 -3.4875551e-05 -16.669685 0 Loop time of 0.949786 on 1 procs for 363 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 = -16.6676456268 -16.6696846551 -16.6696846551 Force two-norm initial, final = 0.251067 9.92722e-07 Force max component initial, final = 0.23593 1.8077e-07 Final line search alpha, max atom move = 0.5 9.0385e-08 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76211 | 0.76211 | 0.76211 | 0.0 | 80.24 Neigh | 0.04457 | 0.04457 | 0.04457 | 0.0 | 4.69 Comm | 0.023062 | 0.023062 | 0.023062 | 0.0 | 2.43 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.04 Other | | 0.1195 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 Neighbor list builds = 27 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 : 1330846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330846 -16.655115 -16.655115 125.37553 1.5913523 -5.306399 379.84162 -16.655115 0 1330900 -16.656876 -16.656876 7.1290033 6.2925838 21.523095 -6.4286692 -16.656876 0 1331000 -16.656916 -16.656916 1.126087 1.588512 0.13764569 1.6521035 -16.656916 0 1331100 -16.656919 -16.656919 0.744519 1.2068655 0.11135507 0.91533649 -16.656919 0 1331200 -16.656921 -16.656921 -0.3237895 -0.28500997 -0.32814559 -0.35821293 -16.656921 0 1331300 -16.656921 -16.656921 -0.00014649803 0.0033371735 0.0011030936 -0.0048797612 -16.656921 0 1331362 -16.656921 -16.656921 -0.0016397555 -0.0021245676 -0.0012566637 -0.0015380351 -16.656921 0 Loop time of 1.55488 on 1 procs for 516 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 = -16.6551147224 -16.6569207361 -16.6569207361 Force two-norm initial, final = 0.237595 1.86126e-06 Force max component initial, final = 0.223917 1.25335e-06 Final line search alpha, max atom move = 1 1.25335e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2923 | 1.2923 | 1.2923 | 0.0 | 83.11 Neigh | 0.028629 | 0.028629 | 0.028629 | 0.0 | 1.84 Comm | 0.061584 | 0.061584 | 0.061584 | 0.0 | 3.96 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.04 Other | | 0.1717 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 25 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331362 -16.644063 -16.644063 113.93548 -3.6760381 -2.193171 347.67565 -16.644063 0 1331400 -16.645485 -16.645485 13.979378 30.897452 2.7081876 8.3324948 -16.645485 0 1331500 -16.64556 -16.64556 0.36662018 0.63447005 0.31256614 0.15282436 -16.64556 0 1331600 -16.64556 -16.64556 0.16614909 0.33339426 0.50453287 -0.33947985 -16.64556 0 1331700 -16.64556 -16.64556 0.045180077 -0.017221449 0.093219307 0.059542374 -16.64556 0 1331800 -16.64556 -16.64556 0.0085015581 0.0086984152 0.008289696 0.0085165631 -16.64556 0 1331810 -16.64556 -16.64556 0.0013669365 0.001058818 0.0014429707 0.0015990208 -16.64556 0 Loop time of 1.12266 on 1 procs for 448 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 = -16.6440627615 -16.6455600479 -16.6455600479 Force two-norm initial, final = 0.217107 1.42273e-06 Force max component initial, final = 0.205082 9.43187e-07 Final line search alpha, max atom move = 1 9.43187e-07 Iterations, force evaluations = 448 895 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88956 | 0.88956 | 0.88956 | 0.0 | 79.24 Neigh | 0.060577 | 0.060577 | 0.060577 | 0.0 | 5.40 Comm | 0.052714 | 0.052714 | 0.052714 | 0.0 | 4.70 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.04 Other | | 0.1192 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62898 ave 62898 max 62898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62898 Ave neighs/atom = 542.224 Neighbor list builds = 23 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331810 -16.634547 -16.634547 99.324139 -9.4943574 -0.77529534 308.24207 -16.634547 0 1331900 -16.635714 -16.635714 1.1175211 1.101254 0.63486514 1.6164442 -16.635714 0 1332000 -16.635717 -16.635717 -0.29138874 0.44612827 -0.51968677 -0.80060772 -16.635717 0 1332100 -16.635717 -16.635717 0.49630103 0.32170773 0.33471361 0.83248175 -16.635717 0 1332200 -16.635718 -16.635718 0.09540461 0.098761227 0.10113715 0.086315453 -16.635718 0 1332300 -16.635718 -16.635718 0.00068182619 0.0063692822 -0.0055768795 0.0012530759 -16.635718 0 1332400 -16.635718 -16.635718 0.00039944032 0.00021067149 0.0015606498 -0.00057300037 -16.635718 0 1332500 -16.635718 -16.635718 -3.233287e-05 -9.8921163e-05 1.1809312e-05 -9.8867588e-06 -16.635718 0 1332516 -16.635718 -16.635718 -1.9227464e-07 -2.5326664e-06 3.8746136e-06 -1.9187711e-06 -16.635718 0 Loop time of 1.19874 on 1 procs for 706 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 = -16.6345470415 -16.6357177879 -16.6357177879 Force two-norm initial, final = 0.192261 4.42347e-08 Force max component initial, final = 0.181928 8.13992e-09 Final line search alpha, max atom move = 0.5 4.06996e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0034 | 1.0034 | 1.0034 | 0.0 | 83.70 Neigh | 0.016814 | 0.016814 | 0.016814 | 0.0 | 1.40 Comm | 0.04476 | 0.04476 | 0.04476 | 0.0 | 3.73 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.06 Other | | 0.1328 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 17 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332516 -16.626509 -16.626509 83.1903 -13.335237 0.22682321 262.67931 -16.626509 0 1332600 -16.627371 -16.627371 0.25946023 -0.091718938 1.3195617 -0.44946205 -16.627371 0 1332700 -16.627374 -16.627374 0.21547379 -0.003452702 0.43915407 0.21072001 -16.627374 0 1332800 -16.627374 -16.627374 0.011740943 0.22037971 -0.13763613 -0.047520754 -16.627374 0 1332900 -16.627374 -16.627374 0.020360286 -0.0027062696 0.032559363 0.031227766 -16.627374 0 1333000 -16.627374 -16.627374 -0.013511949 -0.025595399 -0.0077606283 -0.0071798194 -16.627374 0 1333100 -16.627374 -16.627374 -0.00073224238 -0.0039929958 -0.0028861136 0.0046823823 -16.627374 0 1333200 -16.627374 -16.627374 0.00031039865 -0.00046493902 0.00094268179 0.00045345318 -16.627374 0 1333221 -16.627374 -16.627374 -1.2818417e-06 2.5751143e-05 -1.4852946e-05 -1.4743722e-05 -16.627374 0 Loop time of 1.23945 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6265090908 -16.627373888 -16.627373888 Force two-norm initial, final = 0.163928 2.86036e-07 Force max component initial, final = 0.155119 7.38855e-08 Final line search alpha, max atom move = 1 7.38855e-08 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0232 | 1.0232 | 1.0232 | 0.0 | 82.55 Neigh | 0.023517 | 0.023517 | 0.023517 | 0.0 | 1.90 Comm | 0.047673 | 0.047673 | 0.047673 | 0.0 | 3.85 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.07 Other | | 0.144 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62922 ave 62922 max 62922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62922 Ave neighs/atom = 542.431 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333221 -16.619853 -16.619853 68.744543 -13.94909 0.8577335 219.32499 -16.619853 0 1333300 -16.620455 -16.620455 0.11262342 -1.8010936 1.336529 0.80243486 -16.620455 0 1333400 -16.620461 -16.620461 -0.073160853 -0.32492566 1.509207 -1.4037639 -16.620461 0 1333500 -16.620461 -16.620461 -0.019770651 0.37173836 -0.032959283 -0.39809103 -16.620461 0 1333600 -16.620462 -16.620462 0.21163727 0.023726394 0.36491785 0.24626758 -16.620462 0 1333700 -16.620462 -16.620462 -0.0026215669 -0.0021465187 -0.0027982036 -0.0029199783 -16.620462 0 1333800 -16.620462 -16.620462 4.4958297e-05 -0.00016433633 0.00026897905 3.0232163e-05 -16.620462 0 1333824 -16.620462 -16.620462 -4.4328039e-05 -3.6669109e-05 -5.9499174e-05 -3.6815834e-05 -16.620462 0 Loop time of 1.2343 on 1 procs for 603 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 = -16.6198525593 -16.6204616206 -16.6204616206 Force two-norm initial, final = 0.136866 4.71561e-08 Force max component initial, final = 0.129577 3.51646e-08 Final line search alpha, max atom move = 1 3.51646e-08 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99169 | 0.99169 | 0.99169 | 0.0 | 80.34 Neigh | 0.037419 | 0.037419 | 0.037419 | 0.0 | 3.03 Comm | 0.063949 | 0.063949 | 0.063949 | 0.0 | 5.18 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.05 Other | | 0.1404 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62906 ave 62906 max 62906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62906 Ave neighs/atom = 542.293 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333824 -16.614511 -16.614511 53.847027 -14.887857 0.16437392 176.26456 -16.614511 0 1333900 -16.614906 -16.614906 0.50429435 -0.038197047 1.4048761 0.146204 -16.614906 0 1334000 -16.61491 -16.61491 -0.076045898 -0.13659296 -0.097761572 0.0062168386 -16.61491 0 1334100 -16.61491 -16.61491 -0.082364575 0.059783184 -0.066745487 -0.24013142 -16.61491 0 1334200 -16.61491 -16.61491 0.00052246067 0.001153441 0.00024501638 0.00016892466 -16.61491 0 1334300 -16.61491 -16.61491 2.418715e-05 3.3798044e-05 2.2110997e-05 1.665241e-05 -16.61491 0 1334400 -16.61491 -16.61491 7.5664526e-08 -2.967549e-07 2.1525971e-07 3.0848876e-07 -16.61491 0 1334496 -16.61491 -16.61491 2.6666967e-08 4.5642183e-08 3.3707056e-08 6.5166104e-10 -16.61491 0 Loop time of 1.38139 on 1 procs for 672 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.61451061 -16.6149102095 -16.6149102095 Force two-norm initial, final = 0.110113 3.65845e-11 Force max component initial, final = 0.104179 2.69858e-11 Final line search alpha, max atom move = 1 2.69858e-11 Iterations, force evaluations = 672 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1284 | 1.1284 | 1.1284 | 0.0 | 81.69 Neigh | 0.017021 | 0.017021 | 0.017021 | 0.0 | 1.23 Comm | 0.044598 | 0.044598 | 0.044598 | 0.0 | 3.23 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.06 Other | | 0.1904 | | | 13.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 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 : 1334496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334496 -16.610402 -16.610402 42.037239 -10.669425 0.64988739 136.13125 -16.610402 0 1334500 -16.610505 -16.610505 -149.53785 -202.53623 -206.3109 -39.766403 -16.610505 0 1334600 -16.610642 -16.610642 1.190055 -0.56088468 2.1751417 1.9559078 -16.610642 0 1334700 -16.610643 -16.610643 0.086273952 0.14935908 -0.05086447 0.16032725 -16.610643 0 1334800 -16.610643 -16.610643 0.047884482 0.012954411 0.10378988 0.02690915 -16.610643 0 1334900 -16.610643 -16.610643 0.069066923 0.096803058 0.082692883 0.027704828 -16.610643 0 1335000 -16.610643 -16.610643 0.004196339 -0.017251851 0.001696004 0.028144864 -16.610643 0 1335100 -16.610643 -16.610643 -0.0060525073 -0.0054631375 -0.0072948384 -0.0053995458 -16.610643 0 1335200 -16.610643 -16.610643 -0.00012016261 -0.0030778913 0.0050742847 -0.0023568813 -16.610643 0 1335202 -16.610643 -16.610643 -2.3222514e-06 3.7056493e-05 -6.2808581e-05 1.8785334e-05 -16.610643 0 Loop time of 1.22261 on 1 procs for 706 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 = -16.6104018668 -16.6106427873 -16.6106427873 Force two-norm initial, final = 0.0849445 5.53288e-07 Force max component initial, final = 0.0804844 1.28346e-07 Final line search alpha, max atom move = 0.5 6.41728e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0292 | 1.0292 | 1.0292 | 0.0 | 84.18 Neigh | 0.010569 | 0.010569 | 0.010569 | 0.0 | 0.86 Comm | 0.045146 | 0.045146 | 0.045146 | 0.0 | 3.69 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.06 Other | | 0.1367 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 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 : 1335202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335202 -16.607469 -16.607469 29.102631 -8.6168251 0.074675012 95.850042 -16.607469 0 1335300 -16.607592 -16.607592 -1.699042 -0.99273257 -1.8548995 -2.249494 -16.607592 0 1335400 -16.607592 -16.607592 -0.0080451171 0.081363387 -0.40199058 0.29649184 -16.607592 0 1335500 -16.607592 -16.607592 -0.11248363 0.090203409 -0.17197258 -0.25568172 -16.607592 0 1335600 -16.607592 -16.607592 -0.0034785595 0.045402698 -0.037689241 -0.018149136 -16.607592 0 1335700 -16.607592 -16.607592 -0.00021516721 -0.0052919642 0.0022504388 0.0023960237 -16.607592 0 1335800 -16.607592 -16.607592 -6.0776019e-06 2.7280647e-05 -8.6044083e-06 -3.6909045e-05 -16.607592 0 1335900 -16.607592 -16.607592 -5.9815421e-07 -9.0883948e-07 -6.9259165e-07 -1.9303151e-07 -16.607592 0 1335984 -16.607592 -16.607592 3.4934654e-09 8.8940005e-09 -1.1881396e-08 1.3467792e-08 -16.607592 0 Loop time of 1.46457 on 1 procs for 782 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 = -16.607469323 -16.6075922746 -16.6075922746 Force two-norm initial, final = 0.0598942 1.22786e-11 Force max component initial, final = 0.0566838 7.96462e-12 Final line search alpha, max atom move = 1 7.96462e-12 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2019 | 1.2019 | 1.2019 | 0.0 | 82.06 Neigh | 0.0074346 | 0.0074346 | 0.0074346 | 0.0 | 0.51 Comm | 0.080853 | 0.080853 | 0.080853 | 0.0 | 5.52 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.06 Other | | 0.1734 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 1335984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335984 -16.60568 -16.60568 17.421459 -6.1387947 0.31450403 58.088667 -16.60568 0 1336000 -16.605719 -16.605719 -1.2744487 -1.4084011 -0.27606091 -2.138884 -16.605719 0 1336100 -16.605725 -16.605725 0.38728502 0.46514816 -0.57782202 1.2745289 -16.605725 0 1336200 -16.605726 -16.605726 0.69452612 0.34336402 0.49563736 1.244577 -16.605726 0 1336300 -16.605726 -16.605726 0.12396419 -0.050940092 0.018934966 0.40389769 -16.605726 0 1336400 -16.605726 -16.605726 -0.0084611156 -0.014694641 -0.0096663114 -0.0010223941 -16.605726 0 1336413 -16.605726 -16.605726 0.00012715819 -0.00045037011 -0.00014409304 0.00097593772 -16.605726 0 Loop time of 0.823628 on 1 procs for 429 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 = -16.6056799198 -16.6057262113 -16.6057262113 Force two-norm initial, final = 0.0363628 2.37707e-06 Force max component initial, final = 0.0343588 5.77257e-07 Final line search alpha, max atom move = 1 5.77257e-07 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70474 | 0.70474 | 0.70474 | 0.0 | 85.57 Neigh | 0.0049629 | 0.0049629 | 0.0049629 | 0.0 | 0.60 Comm | 0.027893 | 0.027893 | 0.027893 | 0.0 | 3.39 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.06 Other | | 0.0854 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336413 -16.604993 -16.604993 7.4208011 -0.16968834 -0.64154917 23.073641 -16.604993 0 1336500 -16.605 -16.605 0.0092428197 -0.037237323 0.025525461 0.039440321 -16.605 0 1336600 -16.605 -16.605 0.064282666 0.041826902 0.038576211 0.11244489 -16.605 0 1336700 -16.605 -16.605 0.00042223299 -0.0017118045 0.011943342 -0.0089648389 -16.605 0 1336800 -16.605 -16.605 5.4654196e-05 0.00016669587 -0.00021422811 0.00021149483 -16.605 0 1336900 -16.605 -16.605 9.7655005e-06 -3.6378138e-05 4.3513706e-06 6.1323269e-05 -16.605 0 1337000 -16.605 -16.605 1.031676e-08 -3.995101e-08 5.8073152e-08 1.2828139e-08 -16.605 0 1337021 -16.605 -16.605 -1.4413765e-08 -7.5275726e-09 5.6640444e-08 -9.2354168e-08 -16.605 0 Loop time of 0.963813 on 1 procs for 608 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.604992532 -16.6049997012 -16.6049997012 Force two-norm initial, final = 0.0143392 6.57233e-11 Force max component initial, final = 0.0136493 5.46328e-11 Final line search alpha, max atom move = 1 5.46328e-11 Iterations, force evaluations = 608 1215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81486 | 0.81486 | 0.81486 | 0.0 | 84.55 Neigh | 0.0019059 | 0.0019059 | 0.0019059 | 0.0 | 0.20 Comm | 0.036665 | 0.036665 | 0.036665 | 0.0 | 3.80 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.07 Other | | 0.1096 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 1337021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337021 -16.605405 -16.605405 -4.3017512 0.63361303 -0.66636967 -12.872497 -16.605405 0 1337100 -16.605407 -16.605407 -0.023838889 -0.045285097 -0.047186378 0.020954807 -16.605407 0 1337200 -16.605407 -16.605407 -0.013693078 -0.010966474 -0.010330578 -0.019782181 -16.605407 0 1337300 -16.605407 -16.605407 -0.0089571013 -0.01495776 -0.010003335 -0.0019102091 -16.605407 0 1337383 -16.605407 -16.605407 -1.9160745e-05 -1.4844461e-05 -2.1805983e-05 -2.0831792e-05 -16.605407 0 Loop time of 0.560366 on 1 procs for 362 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6054045235 -16.6054067742 -16.6054067742 Force two-norm initial, final = 0.00800842 2.98156e-07 Force max component initial, final = 0.00761515 5.51759e-08 Final line search alpha, max atom move = 0.5 2.7588e-08 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47539 | 0.47539 | 0.47539 | 0.0 | 84.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021257 | 0.021257 | 0.021257 | 0.0 | 3.79 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.06 Other | | 0.06328 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 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 : 1337383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337383 -16.606911 -16.606911 -14.143139 4.3369942 -0.55432523 -46.212085 -16.606911 0 1337400 -16.606937 -16.606937 3.7007533 2.9226213 1.1257129 7.0539258 -16.606937 0 1337500 -16.606941 -16.606941 0.87394155 0.30050902 1.5774204 0.7438952 -16.606941 0 1337600 -16.606942 -16.606942 -0.068048331 0.20628804 -0.17581579 -0.23461724 -16.606942 0 1337700 -16.606942 -16.606942 0.053812342 0.077799801 0.0061966216 0.077440604 -16.606942 0 1337800 -16.606942 -16.606942 0.0026290974 0.027179666 -0.020343712 0.001051338 -16.606942 0 1337900 -16.606942 -16.606942 0.00019024245 0.00044347167 -0.00013333671 0.00026059239 -16.606942 0 1338000 -16.606942 -16.606942 4.8222493e-06 1.1683074e-05 -5.1522152e-06 7.9358887e-06 -16.606942 0 1338089 -16.606942 -16.606942 3.9475482e-09 7.5009814e-08 -1.5046283e-09 -6.1662541e-08 -16.606942 0 Loop time of 1.17275 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6069107348 -16.6069416499 -16.6069416499 Force two-norm initial, final = 0.0288924 3.50663e-10 Force max component initial, final = 0.0273375 7.19988e-11 Final line search alpha, max atom move = 0.5 3.59994e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98445 | 0.98445 | 0.98445 | 0.0 | 83.94 Neigh | 0.006623 | 0.006623 | 0.006623 | 0.0 | 0.56 Comm | 0.044878 | 0.044878 | 0.044878 | 0.0 | 3.83 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.07 Other | | 0.1358 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62938 ave 62938 max 62938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62938 Ave neighs/atom = 542.569 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 : 1338089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338089 -16.609554 -16.609554 -25.061828 6.3946742 -1.5091915 -80.070967 -16.609554 0 1338100 -16.60963 -16.60963 7.577383 14.817082 9.9117162 -1.9966495 -16.60963 0 1338200 -16.609646 -16.609646 4.5345611 4.3943309 2.4766239 6.7327285 -16.609646 0 1338300 -16.609648 -16.609648 0.01780904 0.29044449 -0.74168139 0.50466402 -16.609648 0 1338400 -16.609648 -16.609648 -0.035926349 -0.010593509 -0.094420887 -0.0027646511 -16.609648 0 1338500 -16.609648 -16.609648 0.039090893 0.026828318 0.042746715 0.047697646 -16.609648 0 1338600 -16.609648 -16.609648 -0.030708666 -0.025667609 -0.041304344 -0.025154046 -16.609648 0 1338700 -16.609648 -16.609648 0.0042806095 0.0044954881 0.0068330636 0.0015132768 -16.609648 0 1338795 -16.609648 -16.609648 -6.9594764e-07 -2.169693e-05 0.00010796261 -8.8353525e-05 -16.609648 0 Loop time of 1.44755 on 1 procs for 706 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6095542888 -16.6096480223 -16.6096480223 Force two-norm initial, final = 0.0499864 4.11247e-07 Force max component initial, final = 0.0473629 7.40478e-08 Final line search alpha, max atom move = 0.5 3.70239e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2227 | 1.2227 | 1.2227 | 0.0 | 84.47 Neigh | 0.010316 | 0.010316 | 0.010316 | 0.0 | 0.71 Comm | 0.043683 | 0.043683 | 0.043683 | 0.0 | 3.02 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.05 Other | | 0.1698 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 1338795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338795 -16.613372 -16.613372 -35.249485 8.7580789 -0.55824658 -113.94829 -16.613372 0 1338800 -16.613493 -16.613493 -28.281814 -10.285438 -8.4302053 -66.129798 -16.613493 0 1338900 -16.613561 -16.613561 1.9669545 1.3436038 -2.8724363 7.4296961 -16.613561 0 1339000 -16.613563 -16.613563 -0.51392707 -0.31340247 -1.2461119 0.017733128 -16.613563 0 1339100 -16.613563 -16.613563 -0.14833031 -0.004978147 -0.11449362 -0.32551917 -16.613563 0 1339200 -16.613563 -16.613563 0.057933082 0.10732721 -0.060298384 0.12677042 -16.613563 0 1339300 -16.613563 -16.613563 0.011339283 0.039105095 -0.046419859 0.041332612 -16.613563 0 1339400 -16.613563 -16.613563 -1.8465269e-05 0.0002272822 -0.0004859993 0.00020332129 -16.613563 0 1339500 -16.613563 -16.613563 -3.9486306e-07 1.3705384e-06 -1.1534578e-07 -2.4397818e-06 -16.613563 0 1339600 -16.613563 -16.613563 1.0527426e-05 6.1649374e-06 1.4415487e-05 1.1001854e-05 -16.613563 0 1339700 -16.613563 -16.613563 9.417149e-08 -3.4854121e-07 2.880436e-07 3.4301208e-07 -16.613563 0 1339800 -16.613563 -16.613563 6.0116382e-07 5.1444747e-07 6.949763e-07 5.940677e-07 -16.613563 0 1339900 -16.613563 -16.613563 3.491348e-08 2.7471734e-08 4.5031621e-08 3.2237085e-08 -16.613563 0 1339958 -16.613563 -16.613563 -1.7380591e-09 -7.0512705e-09 -2.3583994e-09 4.1954925e-09 -16.613563 0 Loop time of 2.36853 on 1 procs for 1163 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6133716094 -16.6135628911 -16.6135628911 Force two-norm initial, final = 0.0710673 5.18941e-12 Force max component initial, final = 0.0673904 4.16914e-12 Final line search alpha, max atom move = 1 4.16914e-12 Iterations, force evaluations = 1163 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9648 | 1.9648 | 1.9648 | 0.0 | 82.96 Neigh | 0.018943 | 0.018943 | 0.018943 | 0.0 | 0.80 Comm | 0.11064 | 0.11064 | 0.11064 | 0.0 | 4.67 Output | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.01 Modify | 0.0012259 | 0.0012259 | 0.0012259 | 0.0 | 0.05 Other | | 0.2726 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 542.845 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 : 1339958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339958 -16.618412 -16.618412 -45.69451 10.498325 -0.78433927 -146.79752 -16.618412 0 1340000 -16.61872 -16.61872 -0.68330208 0.15971178 -1.0079607 -1.2016573 -16.61872 0 1340100 -16.618736 -16.618736 -0.14687166 0.57554567 -0.68922592 -0.32693473 -16.618736 0 1340200 -16.618736 -16.618736 0.34274454 0.40343363 0.085918821 0.53888118 -16.618736 0 1340300 -16.618736 -16.618736 -0.029351726 -0.12736738 0.085783112 -0.046470914 -16.618736 0 1340400 -16.618736 -16.618736 -0.002855255 -0.012276212 -0.00043811176 0.004148559 -16.618736 0 1340500 -16.618736 -16.618736 -0.0014920826 -0.0013216228 -0.0019155016 -0.0012391236 -16.618736 0 1340600 -16.618736 -16.618736 0.00027273424 0.0003212383 0.00040576102 9.1203391e-05 -16.618736 0 1340664 -16.618736 -16.618736 -2.7232647e-08 -4.2251168e-06 -1.4646422e-07 4.2898831e-06 -16.618736 0 Loop time of 1.52449 on 1 procs for 706 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6184121145 -16.6187363949 -16.6187363949 Force two-norm initial, final = 0.091552 2.53129e-08 Force max component initial, final = 0.0867972 5.12342e-09 Final line search alpha, max atom move = 0.5 2.56171e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2561 | 1.2561 | 1.2561 | 0.0 | 82.40 Neigh | 0.018081 | 0.018081 | 0.018081 | 0.0 | 1.19 Comm | 0.057771 | 0.057771 | 0.057771 | 0.0 | 3.79 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.05 Other | | 0.1915 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62994 ave 62994 max 62994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62994 Ave neighs/atom = 543.052 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 : 1340664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340664 -16.624752 -16.624752 -55.573661 12.065256 0.11164966 -178.89789 -16.624752 0 1340700 -16.625216 -16.625216 -6.3936355 -14.0577 5.5041809 -10.627387 -16.625216 0 1340800 -16.625245 -16.625245 0.11599778 0.10910558 -0.13057807 0.36946582 -16.625245 0 1340900 -16.625245 -16.625245 0.034436521 0.05326911 0.055379255 -0.0053388011 -16.625245 0 1341000 -16.625245 -16.625245 0.0011228487 -0.0018335347 0.0025886119 0.0026134689 -16.625245 0 1341026 -16.625245 -16.625245 -7.3854004e-07 3.6137385e-05 -4.9415121e-05 1.1062115e-05 -16.625245 0 Loop time of 0.634412 on 1 procs for 362 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 = -16.6247516027 -16.6252448619 -16.6252448619 Force two-norm initial, final = 0.111603 2.3666e-07 Force max component initial, final = 0.105745 4.9475e-08 Final line search alpha, max atom move = 0.5 2.47375e-08 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50666 | 0.50666 | 0.50666 | 0.0 | 79.86 Neigh | 0.032558 | 0.032558 | 0.032558 | 0.0 | 5.13 Comm | 0.025061 | 0.025061 | 0.025061 | 0.0 | 3.95 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.06 Other | | 0.06965 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62956 ave 62956 max 62956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62956 Ave neighs/atom = 542.724 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341026 -16.632468 -16.632468 -66.45798 11.523667 -0.12501074 -210.7726 -16.632468 0 1341100 -16.633158 -16.633158 -0.9316348 -12.140824 3.6628467 5.6830726 -16.633158 0 1341200 -16.633167 -16.633167 0.93586277 2.2621196 2.8539167 -2.3084481 -16.633167 0 1341300 -16.633168 -16.633168 0.16848296 -0.40998498 0.10283412 0.81259975 -16.633168 0 1341400 -16.633168 -16.633168 0.0090573958 0.00063028087 0.020480066 0.0060618411 -16.633168 0 1341500 -16.633168 -16.633168 -0.0023774362 -0.0025384162 -0.002259663 -0.0023342294 -16.633168 0 1341578 -16.633168 -16.633168 -3.4807671e-05 -5.7006837e-05 4.2039435e-05 -8.945561e-05 -16.633168 0 Loop time of 1.25316 on 1 procs for 552 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6324678644 -16.6331680101 -16.6331680101 Force two-norm initial, final = 0.131463 1.10267e-07 Force max component initial, final = 0.124539 5.28565e-08 Final line search alpha, max atom move = 0.5 2.64283e-08 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0352 | 1.0352 | 1.0352 | 0.0 | 82.61 Neigh | 0.020325 | 0.020325 | 0.020325 | 0.0 | 1.62 Comm | 0.044591 | 0.044591 | 0.044591 | 0.0 | 3.56 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.05 Other | | 0.1523 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62909 ave 62909 max 62909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62909 Ave neighs/atom = 542.319 Neighbor list builds = 17 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341578 -16.641628 -16.641628 -77.527667 9.049588 0.086479836 -241.71907 -16.641628 0 1341600 -16.642459 -16.642459 11.168402 -0.074958463 -16.892612 50.472777 -16.642459 0 1341700 -16.642568 -16.642568 0.75250298 3.1188899 -1.0226003 0.16121935 -16.642568 0 1341800 -16.64257 -16.64257 0.38613208 -0.52170438 0.50405722 1.1760434 -16.64257 0 1341900 -16.64257 -16.64257 -0.041559918 -0.22709673 0.29271119 -0.19029421 -16.64257 0 1342000 -16.64257 -16.64257 -0.0027933201 -0.00024001274 -0.0056182062 -0.0025217414 -16.64257 0 1342100 -16.64257 -16.64257 -5.3064951e-05 -4.826219e-05 -4.5887567e-05 -6.5045097e-05 -16.64257 0 1342166 -16.64257 -16.64257 -6.1091338e-06 8.3555795e-06 1.3805577e-05 -4.0488558e-05 -16.64257 0 Loop time of 1.55687 on 1 procs for 588 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 = -16.6416283754 -16.642570058 -16.642570058 Force two-norm initial, final = 0.150742 2.6135e-08 Force max component initial, final = 0.142761 2.3913e-08 Final line search alpha, max atom move = 1 2.3913e-08 Iterations, force evaluations = 588 1175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2309 | 1.2309 | 1.2309 | 0.0 | 79.06 Neigh | 0.051614 | 0.051614 | 0.051614 | 0.0 | 3.32 Comm | 0.092101 | 0.092101 | 0.092101 | 0.0 | 5.92 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.04 Other | | 0.1814 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62933 ave 62933 max 62933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62933 Ave neighs/atom = 542.526 Neighbor list builds = 37 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 : 1342166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342166 -16.652272 -16.652272 -88.726933 4.9569641 1.2935711 -272.43133 -16.652272 0 1342200 -16.653414 -16.653414 -7.1644773 -5.7484169 -3.3243951 -12.42062 -16.653414 0 1342300 -16.653482 -16.653482 -0.049712165 0.62413107 -0.78076552 0.0074979526 -16.653482 0 1342400 -16.653482 -16.653482 -0.19754049 -0.38793909 -0.60812696 0.40344458 -16.653482 0 1342500 -16.653482 -16.653482 -0.053611169 -0.13125666 0.20986207 -0.23943892 -16.653482 0 1342600 -16.653482 -16.653482 0.019066346 0.12894597 -0.011910761 -0.059836175 -16.653482 0 1342700 -16.653482 -16.653482 1.4371896e-05 1.0004112e-05 4.9650416e-05 -1.653884e-05 -16.653482 0 1342800 -16.653482 -16.653482 1.8497118e-05 2.0531515e-05 1.1952859e-05 2.3006981e-05 -16.653482 0 1342879 -16.653482 -16.653482 -3.9544805e-09 -5.6396177e-09 -2.9437108e-09 -3.2801131e-09 -16.653482 0 Loop time of 1.39111 on 1 procs for 713 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6522718728 -16.653482417 -16.653482417 Force two-norm initial, final = 0.169812 7.57509e-11 Force max component initial, final = 0.160818 1.23809e-11 Final line search alpha, max atom move = 0.5 6.19047e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1648 | 1.1648 | 1.1648 | 0.0 | 83.73 Neigh | 0.041233 | 0.041233 | 0.041233 | 0.0 | 2.96 Comm | 0.044748 | 0.044748 | 0.044748 | 0.0 | 3.22 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.01 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.06 Other | | 0.1393 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62978 ave 62978 max 62978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62978 Ave neighs/atom = 542.914 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 : 1342879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342879 -16.664369 -16.664369 -97.652233 -1.3312651 3.0362757 -294.66171 -16.664369 0 1342900 -16.665705 -16.665705 -11.748828 -5.9659474 -38.502519 9.2219821 -16.665705 0 1343000 -16.665834 -16.665834 -0.036990317 1.1288727 1.0716853 -2.311529 -16.665834 0 1343100 -16.665837 -16.665837 0.0056326867 0.00081780413 0.016054776 2.5480096e-05 -16.665837 0 1343200 -16.665837 -16.665837 -0.0068692607 -0.00089421069 -0.0080213155 -0.011692256 -16.665837 0 1343300 -16.665837 -16.665837 0.00019334456 0.00042934447 -0.00042084756 0.00057153678 -16.665837 0 1343400 -16.665837 -16.665837 7.2420029e-06 -0.00013816387 0.00018648007 -2.659019e-05 -16.665837 0 1343500 -16.665837 -16.665837 -1.270921e-05 6.1951263e-05 -6.4857379e-05 -3.5221515e-05 -16.665837 0 1343534 -16.665837 -16.665837 1.9070874e-05 -3.1520639e-05 0.00015803878 -6.9305518e-05 -16.665837 0 Loop time of 1.02691 on 1 procs for 655 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6643689039 -16.665836934 -16.665836934 Force two-norm initial, final = 0.183966 1.28895e-07 Force max component initial, final = 0.173841 9.31867e-08 Final line search alpha, max atom move = 1 9.31867e-08 Iterations, force evaluations = 655 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85505 | 0.85505 | 0.85505 | 0.0 | 83.27 Neigh | 0.02862 | 0.02862 | 0.02862 | 0.0 | 2.79 Comm | 0.037422 | 0.037422 | 0.037422 | 0.0 | 3.64 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.06 Other | | 0.105 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62978 ave 62978 max 62978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62978 Ave neighs/atom = 542.914 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 : 1343534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343534 -16.677707 -16.677707 -105.16523 -10.257037 5.9972901 -311.23593 -16.677707 0 1343600 -16.679357 -16.679357 -5.1092702 4.3537515 -5.2600583 -14.421504 -16.679357 0 1343700 -16.679385 -16.679385 -0.7559263 -0.78820486 0.29884211 -1.7784162 -16.679385 0 1343800 -16.679385 -16.679385 -0.66624162 -0.4796783 -0.44462297 -1.0744236 -16.679385 0 1343900 -16.679386 -16.679386 0.043432549 0.095028091 0.047626399 -0.012356843 -16.679386 0 1344000 -16.679386 -16.679386 0.013747683 -0.036339493 0.072953234 0.0046293072 -16.679386 0 1344100 -16.679386 -16.679386 0.0032344335 -0.0039421568 -0.022598567 0.036244025 -16.679386 0 1344200 -16.679386 -16.679386 0.00035548861 0.0229878 -0.0057642134 -0.016157121 -16.679386 0 1344268 -16.679386 -16.679386 0.0037236883 0.0060429063 -0.016032203 0.021160362 -16.679386 0 Loop time of 1.2302 on 1 procs for 734 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 = -16.6777067526 -16.6793855559 -16.6793855559 Force two-norm initial, final = 0.194657 1.61327e-05 Force max component initial, final = 0.183507 1.2477e-05 Final line search alpha, max atom move = 1 1.2477e-05 Iterations, force evaluations = 734 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0226 | 1.0226 | 1.0226 | 0.0 | 83.12 Neigh | 0.025457 | 0.025457 | 0.025457 | 0.0 | 2.07 Comm | 0.055926 | 0.055926 | 0.055926 | 0.0 | 4.55 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.06 Other | | 0.1253 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63090 ave 63090 max 63090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63090 Ave neighs/atom = 543.879 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 : 1344268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344268 -16.691804 -16.691804 -107.81227 -21.666706 12.942249 -314.71237 -16.691804 0 1344300 -16.693437 -16.693437 -12.047152 -0.19497295 -26.243885 -9.7025995 -16.693437 0 1344400 -16.693566 -16.693566 -0.22200829 1.9584585 -2.6833304 0.058846973 -16.693566 0 1344500 -16.693567 -16.693567 -0.12035403 -0.22035057 -0.016116533 -0.12459499 -16.693567 0 1344600 -16.693567 -16.693567 -0.011649256 -0.022266426 -0.0028393483 -0.0098419928 -16.693567 0 1344700 -16.693567 -16.693567 -0.00020093192 -0.00042674193 0.00022081844 -0.00039687226 -16.693567 0 1344800 -16.693567 -16.693567 -1.4616265e-05 -3.3115252e-05 7.024942e-06 -1.7758486e-05 -16.693567 0 1344900 -16.693567 -16.693567 -2.4416475e-07 -4.6878262e-07 -1.1522619e-07 -1.4848545e-07 -16.693567 0 1344980 -16.693567 -16.693567 1.1719763e-08 1.0339008e-08 1.3305874e-08 1.1514408e-08 -16.693567 0 Loop time of 1.15792 on 1 procs for 712 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6918038889 -16.6935671307 -16.6935671307 Force two-norm initial, final = 0.197548 3.01882e-11 Force max component initial, final = 0.185438 7.83548e-12 Final line search alpha, max atom move = 0.5 3.91774e-12 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96154 | 0.96154 | 0.96154 | 0.0 | 83.04 Neigh | 0.027327 | 0.027327 | 0.027327 | 0.0 | 2.36 Comm | 0.043363 | 0.043363 | 0.043363 | 0.0 | 3.74 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.06 Other | | 0.1248 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 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 : 1344980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344980 -16.705775 -16.705775 -104.61213 -36.701774 22.033233 -299.16785 -16.705775 0 1345000 -16.707187 -16.707187 11.677468 10.223008 31.601503 -6.7921066 -16.707187 0 1345100 -16.707393 -16.707393 0.73043362 1.2997968 -0.032941113 0.92444516 -16.707393 0 1345200 -16.707395 -16.707395 0.047237001 -0.051800424 0.052860378 0.14065105 -16.707395 0 1345300 -16.707395 -16.707395 -0.013420497 0.007804294 -0.043174635 -0.0048911481 -16.707395 0 1345335 -16.707395 -16.707395 -2.6636339e-05 9.3208809e-05 1.3625545e-05 -0.00018674337 -16.707395 0 Loop time of 0.631204 on 1 procs for 355 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7057746368 -16.7073945679 -16.7073945679 Force two-norm initial, final = 0.189223 7.91652e-07 Force max component initial, final = 0.176167 1.56401e-07 Final line search alpha, max atom move = 0.5 7.82004e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50882 | 0.50882 | 0.50882 | 0.0 | 80.61 Neigh | 0.037477 | 0.037477 | 0.037477 | 0.0 | 5.94 Comm | 0.023098 | 0.023098 | 0.023098 | 0.0 | 3.66 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.01 Modify | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.06 Other | | 0.06134 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345335 -16.718213 -16.718213 -93.969966 -54.220286 33.152892 -260.8425 -16.718213 0 1345400 -16.719409 -16.719409 -2.0397813 -3.2767814 -0.06763623 -2.7749262 -16.719409 0 1345500 -16.719424 -16.719424 -0.49832165 -1.1444055 -0.98546526 0.63490578 -16.719424 0 1345600 -16.719425 -16.719425 -0.70366231 -0.075760012 -0.88495071 -1.1502762 -16.719425 0 1345700 -16.719425 -16.719425 -1.0831916 -0.59744707 -2.2184058 -0.43372206 -16.719425 0 1345800 -16.719425 -16.719425 -0.0076320375 0.045264432 -0.22067291 0.15251236 -16.719425 0 1345900 -16.719425 -16.719425 -0.013668223 -0.027485124 -0.038475818 0.024956275 -16.719425 0 1346000 -16.719425 -16.719425 -0.00063360318 -0.0045678173 -0.0046044427 0.0072714505 -16.719425 0 1346053 -16.719425 -16.719425 -1.7957971e-05 -3.6683957e-05 -1.7580425e-06 -1.5431914e-05 -16.719425 0 Loop time of 1.17433 on 1 procs for 718 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7182129878 -16.7194253283 -16.7194253283 Force two-norm initial, final = 0.167703 2.43627e-07 Force max component initial, final = 0.15351 4.66628e-08 Final line search alpha, max atom move = 0.5 2.33314e-08 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99033 | 0.99033 | 0.99033 | 0.0 | 84.33 Neigh | 0.01226 | 0.01226 | 0.01226 | 0.0 | 1.04 Comm | 0.042001 | 0.042001 | 0.042001 | 0.0 | 3.58 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.06 Other | | 0.1288 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 Neighbor list builds = 12 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 : 1346053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346053 -16.727438 -16.727438 -70.720197 -74.06154 49.946613 -188.04567 -16.727438 0 1346100 -16.728032 -16.728032 -0.012922395 -6.1876384 7.8558852 -1.707014 -16.728032 0 1346200 -16.728062 -16.728062 0.24330832 -0.15889645 0.64234563 0.24647577 -16.728062 0 1346300 -16.728062 -16.728062 0.077248661 0.22261636 0.15621709 -0.14708746 -16.728062 0 1346400 -16.728062 -16.728062 0.024525203 0.008210035 0.036832494 0.028533081 -16.728062 0 1346500 -16.728062 -16.728062 0.038559044 0.025953905 0.016050929 0.073672299 -16.728062 0 1346600 -16.728062 -16.728062 -0.0020495479 -0.002079936 -0.0052253729 0.0011566652 -16.728062 0 1346700 -16.728062 -16.728062 -0.001493081 -0.0011242695 0.002371997 -0.0057269706 -16.728062 0 1346759 -16.728062 -16.728062 -2.9414808e-06 8.9279023e-06 -3.9577695e-05 2.182535e-05 -16.728062 0 Loop time of 1.08161 on 1 procs for 706 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 = -16.7274379002 -16.7280624014 -16.7280624014 Force two-norm initial, final = 0.129167 5.66723e-07 Force max component initial, final = 0.110614 1.00458e-07 Final line search alpha, max atom move = 0.5 5.02289e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89961 | 0.89961 | 0.89961 | 0.0 | 83.17 Neigh | 0.018721 | 0.018721 | 0.018721 | 0.0 | 1.73 Comm | 0.040439 | 0.040439 | 0.040439 | 0.0 | 3.74 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.06 Other | | 0.122 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 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 : 1346759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346759 -16.732079 -16.732079 -33.512238 -78.016869 67.749947 -90.269793 -16.732079 0 1346800 -16.732224 -16.732224 1.1770814 -1.804288 1.7531558 3.5823765 -16.732224 0 1346900 -16.732231 -16.732231 0.5264495 0.51249819 0.2748859 0.79196442 -16.732231 0 1347000 -16.732231 -16.732231 0.00070368819 -0.00013184283 0.0013488377 0.00089406974 -16.732231 0 1347100 -16.732231 -16.732231 5.9233631e-08 3.3865677e-08 5.905715e-07 -4.4673629e-07 -16.732231 0 1347200 -16.732231 -16.732231 5.0430967e-08 7.3922636e-08 7.5552153e-08 1.8181121e-09 -16.732231 0 1347300 -16.732231 -16.732231 -2.1173996e-10 -5.6970132e-10 -2.4795182e-10 1.8243325e-10 -16.732231 0 1347334 -16.732231 -16.732231 -1.0247097e-09 -1.4211612e-09 -1.3235825e-09 -3.2938553e-10 -16.732231 0 Loop time of 0.884628 on 1 procs for 575 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 = -16.7320790274 -16.7322311141 -16.7322311141 Force two-norm initial, final = 0.0831805 1.18043e-12 Force max component initial, final = 0.0530814 8.35736e-13 Final line search alpha, max atom move = 1 8.35736e-13 Iterations, force evaluations = 575 1149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75241 | 0.75241 | 0.75241 | 0.0 | 85.05 Neigh | 0.0038333 | 0.0038333 | 0.0038333 | 0.0 | 0.43 Comm | 0.032428 | 0.032428 | 0.032428 | 0.0 | 3.67 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.06 Other | | 0.09528 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347334 -16.731977 -16.731977 2.0934777 -79.538919 80.069797 5.7495556 -16.731977 0 1347400 -16.731991 -16.731991 -0.010971172 -0.00014177633 -0.080296221 0.047524483 -16.731991 0 1347500 -16.731991 -16.731991 -0.0054706139 0.0075873442 0.015314041 -0.039313227 -16.731991 0 1347600 -16.731991 -16.731991 0.0051515617 0.010289888 0.0048014838 0.00036331339 -16.731991 0 1347700 -16.731991 -16.731991 3.3311159e-05 0.00010436942 0.000106815 -0.00011125095 -16.731991 0 1347716 -16.731991 -16.731991 -2.8083199e-07 2.2668964e-07 -4.5628845e-07 -6.1289714e-07 -16.731991 0 Loop time of 0.629802 on 1 procs for 382 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 = -16.7319773489 -16.7319905889 -16.7319905889 Force two-norm initial, final = 0.0664543 1.57256e-08 Force max component initial, final = 0.0470763 3.5438e-09 Final line search alpha, max atom move = 0.5 1.7719e-09 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53787 | 0.53787 | 0.53787 | 0.0 | 85.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022633 | 0.022633 | 0.022633 | 0.0 | 3.59 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.07 Other | | 0.06876 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 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 : 1347716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347716 -16.73274 -16.73274 -6.227856 -1.1100746 -0.84914151 -16.724352 -16.73274 0 1347800 -16.732744 -16.732744 0.38326873 -0.025374492 0.87700131 0.29817937 -16.732744 0 1347900 -16.732744 -16.732744 0.047592716 0.0025608182 0.090661065 0.049556266 -16.732744 0 1348000 -16.732744 -16.732744 0.0015785428 -0.001051239 0.0041160616 0.0016708056 -16.732744 0 1348100 -16.732744 -16.732744 -1.4229669e-05 -2.4227283e-05 -9.2487937e-06 -9.2129302e-06 -16.732744 0 1348200 -16.732744 -16.732744 -1.1529654e-06 3.2568676e-07 -3.2456671e-06 -5.3891601e-07 -16.732744 0 1348205 -16.732744 -16.732744 3.4009929e-07 -3.1585782e-07 6.6497759e-07 6.7117811e-07 -16.732744 0 Loop time of 0.805851 on 1 procs for 489 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 = -16.7327397006 -16.7327444578 -16.7327444578 Force two-norm initial, final = 0.0105622 6.19248e-10 Force max component initial, final = 0.00983302 3.94621e-10 Final line search alpha, max atom move = 1 3.94621e-10 Iterations, force evaluations = 489 977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6731 | 0.6731 | 0.6731 | 0.0 | 83.53 Neigh | 0.0052979 | 0.0052979 | 0.0052979 | 0.0 | 0.66 Comm | 0.02906 | 0.02906 | 0.02906 | 0.0 | 3.61 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.06 Other | | 0.09778 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348205 -16.72925 -16.72925 29.254799 -74.858114 85.447497 77.175016 -16.72925 0 1348300 -16.729357 -16.729357 0.10031014 1.4422668 -0.073394249 -1.0679421 -16.729357 0 1348400 -16.729357 -16.729357 -0.010416462 -0.066775505 0.0075966509 0.027929468 -16.729357 0 1348500 -16.729357 -16.729357 -0.00065880908 -0.0010082862 -0.0001058637 -0.0008622773 -16.729357 0 1348567 -16.729357 -16.729357 2.0340687e-07 9.3841899e-07 -3.4923581e-07 2.1037419e-08 -16.729357 0 Loop time of 0.580438 on 1 procs for 362 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7292495357 -16.7293573312 -16.7293573312 Force two-norm initial, final = 0.0825979 1.10027e-08 Force max component initial, final = 0.0502372 2.15557e-09 Final line search alpha, max atom move = 0.5 1.07779e-09 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49474 | 0.49474 | 0.49474 | 0.0 | 85.23 Neigh | 0.0050917 | 0.0050917 | 0.0050917 | 0.0 | 0.88 Comm | 0.020685 | 0.020685 | 0.020685 | 0.0 | 3.56 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.07 Other | | 0.05943 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 1348567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348567 -16.723906 -16.723906 47.795629 -61.509579 82.052675 122.84379 -16.723906 0 1348600 -16.72413 -16.72413 1.915759 2.7839378 2.7542246 0.20911465 -16.72413 0 1348700 -16.724146 -16.724146 0.00061819366 0.00031152947 0.013935355 -0.012392303 -16.724146 0 1348800 -16.724146 -16.724146 0.0027584049 0.0033080078 0.0016110504 0.0033561563 -16.724146 0 1348900 -16.724146 -16.724146 1.1257458e-05 -3.9612255e-05 9.4089306e-05 -2.0704675e-05 -16.724146 0 1348922 -16.724146 -16.724146 2.0982517e-09 4.1958629e-08 5.7040087e-09 -4.1367883e-08 -16.724146 0 Loop time of 0.555158 on 1 procs for 355 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 = -16.7239058524 -16.7241462604 -16.7241462604 Force two-norm initial, final = 0.0979517 2.33977e-09 Force max component initial, final = 0.0722325 4.47668e-10 Final line search alpha, max atom move = 0.5 2.23834e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45497 | 0.45497 | 0.45497 | 0.0 | 81.95 Neigh | 0.01889 | 0.01889 | 0.01889 | 0.0 | 3.40 Comm | 0.021328 | 0.021328 | 0.021328 | 0.0 | 3.84 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.06 Other | | 0.05953 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63226 ave 63226 max 63226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63226 Ave neighs/atom = 545.052 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 : 1348922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348922 -16.718154 -16.718154 55.181557 -50.106475 74.503791 141.14736 -16.718154 0 1349000 -16.718444 -16.718444 0.64764402 0.972729 1.2770312 -0.30682819 -16.718444 0 1349100 -16.718447 -16.718447 0.40986636 0.70209141 0.052021576 0.47548609 -16.718447 0 1349200 -16.718447 -16.718447 0.0032334913 -0.0016259894 0.0026135883 0.0087128749 -16.718447 0 1349292 -16.718447 -16.718447 -3.1244337e-05 -1.8123704e-05 -2.0409211e-05 -5.5200094e-05 -16.718447 0 Loop time of 0.553566 on 1 procs for 370 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.718153607 -16.7184465988 -16.7184465988 Force two-norm initial, final = 0.102898 9.73722e-08 Force max component initial, final = 0.0830119 3.24628e-08 Final line search alpha, max atom move = 0.5 1.62314e-08 Iterations, force evaluations = 370 739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46407 | 0.46407 | 0.46407 | 0.0 | 83.83 Neigh | 0.0081491 | 0.0081491 | 0.0081491 | 0.0 | 1.47 Comm | 0.021155 | 0.021155 | 0.021155 | 0.0 | 3.82 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.06 Other | | 0.05977 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349292 -16.712909 -16.712909 48.56704 -40.879703 60.550543 126.03028 -16.712909 0 1349300 -16.713082 -16.713082 7.4268273 16.701861 -7.3576916 12.936313 -16.713082 0 1349400 -16.713155 -16.713155 -0.63035205 -1.2296069 -0.34935325 -0.31209601 -16.713155 0 1349500 -16.713155 -16.713155 -0.13199975 0.067894278 -0.47224044 0.0083469096 -16.713155 0 1349600 -16.713155 -16.713155 0.053848118 0.067609933 0.066650267 0.027284154 -16.713155 0 1349672 -16.713155 -16.713155 2.9613437e-05 0.00094982169 -0.00049145542 -0.00036952596 -16.713155 0 Loop time of 0.614636 on 1 procs for 380 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 = -16.7129089415 -16.7131553151 -16.7131553151 Force two-norm initial, final = 0.0901213 1.09396e-06 Force max component initial, final = 0.0741388 5.58928e-07 Final line search alpha, max atom move = 0.5 2.79464e-07 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51237 | 0.51237 | 0.51237 | 0.0 | 83.36 Neigh | 0.0092852 | 0.0092852 | 0.0092852 | 0.0 | 1.51 Comm | 0.023363 | 0.023363 | 0.023363 | 0.0 | 3.80 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.07 Other | | 0.06909 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 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 : 1349672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349672 -16.708651 -16.708651 40.482202 -29.774394 46.238162 104.98284 -16.708651 0 1349700 -16.708805 -16.708805 -0.18753299 -1.9950695 -1.9595742 3.3920447 -16.708805 0 1349800 -16.708818 -16.708818 -0.35332133 -0.010246242 -0.25988645 -0.7898313 -16.708818 0 1349900 -16.708818 -16.708818 -0.011951448 -0.011291184 -0.010661525 -0.013901635 -16.708818 0 1350000 -16.708818 -16.708818 -8.1029676e-05 -3.8110162e-05 -0.00014328158 -6.1697284e-05 -16.708818 0 1350027 -16.708818 -16.708818 1.5748443e-08 5.0043948e-07 -4.226282e-09 -4.4896787e-07 -16.708818 0 Loop time of 0.548248 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7086505906 -16.7088179435 -16.7088179435 Force two-norm initial, final = 0.0733692 1.76948e-08 Force max component initial, final = 0.0617706 4.60145e-09 Final line search alpha, max atom move = 0.5 2.30072e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46016 | 0.46016 | 0.46016 | 0.0 | 83.93 Neigh | 0.005877 | 0.005877 | 0.005877 | 0.0 | 1.07 Comm | 0.020759 | 0.020759 | 0.020759 | 0.0 | 3.79 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.07 Other | | 0.06098 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63218 ave 63218 max 63218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63218 Ave neighs/atom = 544.983 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 : 1350027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350027 -16.705654 -16.705654 28.139886 -19.095146 29.972307 73.542496 -16.705654 0 1350100 -16.705736 -16.705736 0.99389361 1.5564809 -0.67706853 2.1022685 -16.705736 0 1350200 -16.705737 -16.705737 0.63012748 0.60908636 1.1411539 0.1401422 -16.705737 0 1350300 -16.705737 -16.705737 0.2773068 0.32072434 0.3659122 0.14528384 -16.705737 0 1350400 -16.705738 -16.705738 0.064839603 0.11072666 0.15882787 -0.075035723 -16.705738 0 1350500 -16.705738 -16.705738 0.0024206485 -0.00077193839 0.0026465548 0.005387329 -16.705738 0 1350576 -16.705738 -16.705738 3.5293616e-05 4.2601603e-05 5.0301938e-05 1.2977307e-05 -16.705738 0 Loop time of 0.851883 on 1 procs for 549 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7056537529 -16.7057376459 -16.7057376459 Force two-norm initial, final = 0.0506839 4.7379e-08 Force max component initial, final = 0.0432794 2.96056e-08 Final line search alpha, max atom move = 1 2.96056e-08 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71917 | 0.71917 | 0.71917 | 0.0 | 84.42 Neigh | 0.006814 | 0.006814 | 0.006814 | 0.0 | 0.80 Comm | 0.031826 | 0.031826 | 0.031826 | 0.0 | 3.74 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.07 Other | | 0.09339 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 1350576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350576 -16.704058 -16.704058 14.872823 -10.273682 15.582759 39.309393 -16.704058 0 1350600 -16.704081 -16.704081 -4.57195 -1.0385817 -0.12172907 -12.555539 -16.704081 0 1350700 -16.704083 -16.704083 0.3763596 -0.088709382 0.85231977 0.3654684 -16.704083 0 1350800 -16.704083 -16.704083 -0.17691992 0.048884139 -0.45339276 -0.12625114 -16.704083 0 1350900 -16.704083 -16.704083 0.035400554 -0.0036258972 0.081822268 0.028005292 -16.704083 0 1351000 -16.704083 -16.704083 0.010973847 0.010273185 0.0084617092 0.014186646 -16.704083 0 1351100 -16.704083 -16.704083 0.0081718458 0.008257911 0.00579852 0.010459106 -16.704083 0 1351200 -16.704083 -16.704083 0.0011811957 0.0019982841 -0.00093708784 0.0024823908 -16.704083 0 1351300 -16.704083 -16.704083 0.00025467289 9.1361171e-05 0.00049129703 0.00018136046 -16.704083 0 1351400 -16.704083 -16.704083 2.4077867e-06 1.1547769e-05 -5.0065858e-06 6.8217688e-07 -16.704083 0 1351500 -16.704083 -16.704083 8.2454653e-08 -1.1246823e-08 1.0869913e-07 1.4991166e-07 -16.704083 0 1351583 -16.704083 -16.704083 -6.5244503e-10 -2.5526242e-09 -1.8467748e-10 7.7996659e-10 -16.704083 0 Loop time of 1.53992 on 1 procs for 1007 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7040582542 -16.7040827279 -16.7040827279 Force two-norm initial, final = 0.0270281 2.9494e-12 Force max component initial, final = 0.0231364 1.50254e-12 Final line search alpha, max atom move = 1 1.50254e-12 Iterations, force evaluations = 1007 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3036 | 1.3036 | 1.3036 | 0.0 | 84.65 Neigh | 0.0068929 | 0.0068929 | 0.0068929 | 0.0 | 0.45 Comm | 0.057987 | 0.057987 | 0.057987 | 0.0 | 3.77 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.02 Modify | 0.0010743 | 0.0010743 | 0.0010743 | 0.0 | 0.07 Other | | 0.1702 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 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 : 1351583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351583 -16.703914 -16.703914 0.75800835 -2.894858 1.3223948 3.8464882 -16.703914 0 1351600 -16.703914 -16.703914 -0.015276503 0.32950515 -0.17787264 -0.19746202 -16.703914 0 1351700 -16.703914 -16.703914 0.00018819195 -0.0010672837 0.0022806988 -0.00064883925 -16.703914 0 1351800 -16.703914 -16.703914 5.5933787e-07 5.3730847e-06 -6.4253362e-06 2.7302652e-06 -16.703914 0 1351900 -16.703914 -16.703914 -1.0892548e-08 -1.2148059e-08 -1.0157766e-08 -1.0371818e-08 -16.703914 0 1351941 -16.703914 -16.703914 -1.8491676e-09 -4.6430981e-09 -4.495511e-10 -4.5485358e-10 -16.703914 0 Loop time of 0.560526 on 1 procs for 358 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.703913845 -16.7039141423 -16.7039141423 Force two-norm initial, final = 0.0030991 2.77381e-12 Force max component initial, final = 0.00226409 2.73302e-12 Final line search alpha, max atom move = 1 2.73302e-12 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47672 | 0.47672 | 0.47672 | 0.0 | 85.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020734 | 0.020734 | 0.020734 | 0.0 | 3.70 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.07 Other | | 0.0626 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 1351941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351941 -16.705218 -16.705218 -11.270021 7.7030615 -11.625731 -29.887394 -16.705218 0 1352000 -16.705232 -16.705232 -0.73612152 0.55964705 -0.70950459 -2.058507 -16.705232 0 1352100 -16.705233 -16.705233 0.041415654 0.096120896 -0.49392755 0.52205361 -16.705233 0 1352200 -16.705233 -16.705233 0.035747343 0.12252571 0.12370017 -0.13898385 -16.705233 0 1352300 -16.705233 -16.705233 -0.0090609696 -0.0050756638 -0.011268697 -0.010838548 -16.705233 0 1352400 -16.705233 -16.705233 6.4972461e-05 0.00015082844 9.3898558e-05 -4.9809615e-05 -16.705233 0 1352489 -16.705233 -16.705233 3.7383514e-05 5.2932941e-05 3.9285767e-05 1.9931833e-05 -16.705233 0 Loop time of 0.801518 on 1 procs for 548 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7052184887 -16.7052327847 -16.7052327847 Force two-norm initial, final = 0.02046 6.74219e-08 Force max component initial, final = 0.0175922 3.11549e-08 Final line search alpha, max atom move = 1 3.11549e-08 Iterations, force evaluations = 548 1095 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68204 | 0.68204 | 0.68204 | 0.0 | 85.09 Neigh | 0.0040619 | 0.0040619 | 0.0040619 | 0.0 | 0.51 Comm | 0.029859 | 0.029859 | 0.029859 | 0.0 | 3.73 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.07 Other | | 0.08493 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 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 : 1352489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352489 -16.707934 -16.707934 -24.377991 16.24194 -25.434162 -63.94175 -16.707934 0 1352500 -16.707985 -16.707985 20.891277 20.54518 10.510625 31.618026 -16.707985 0 1352600 -16.707998 -16.707998 1.2195081 0.9140162 0.81251533 1.9319926 -16.707998 0 1352700 -16.707998 -16.707998 0.27848741 0.28311465 0.32114366 0.23120391 -16.707998 0 1352800 -16.707998 -16.707998 0.0038826094 0.00055169828 0.0032932965 0.0078028334 -16.707998 0 1352889 -16.707998 -16.707998 7.2312921e-06 9.3797888e-08 1.6157779e-06 1.9984301e-05 -16.707998 0 Loop time of 0.619388 on 1 procs for 400 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 = -16.7079340688 -16.7079984661 -16.7079984661 Force two-norm initial, final = 0.0437605 3.42237e-08 Force max component initial, final = 0.0376351 1.17626e-08 Final line search alpha, max atom move = 0.5 5.88132e-09 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51746 | 0.51746 | 0.51746 | 0.0 | 83.54 Neigh | 0.011236 | 0.011236 | 0.011236 | 0.0 | 1.81 Comm | 0.023284 | 0.023284 | 0.023284 | 0.0 | 3.76 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.07 Other | | 0.06692 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 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 : 1352889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352889 -16.711951 -16.711951 -33.757186 26.591585 -37.685033 -90.178109 -16.711951 0 1352900 -16.712063 -16.712063 -4.0616997 -13.754697 2.6704421 -1.1008441 -16.712063 0 1353000 -16.712087 -16.712087 -1.7300046 -0.49034029 -4.7213948 0.021721365 -16.712087 0 1353100 -16.712088 -16.712088 -0.21389149 -0.61024102 0.090407108 -0.12184056 -16.712088 0 1353200 -16.712088 -16.712088 -0.09684471 0.11843767 -0.14554403 -0.26342777 -16.712088 0 1353300 -16.712088 -16.712088 -0.001284197 0.00023436388 -0.0012424204 -0.0028445345 -16.712088 0 1353386 -16.712088 -16.712088 -0.00040373563 -0.00025251888 -0.00055684501 -0.00040184299 -16.712088 0 Loop time of 0.795279 on 1 procs for 497 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7119514561 -16.7120878337 -16.7120878337 Force two-norm initial, final = 0.0627898 6.16034e-07 Force max component initial, final = 0.0530711 3.2767e-07 Final line search alpha, max atom move = 1 3.2767e-07 Iterations, force evaluations = 497 993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66933 | 0.66933 | 0.66933 | 0.0 | 84.16 Neigh | 0.006886 | 0.006886 | 0.006886 | 0.0 | 0.87 Comm | 0.029805 | 0.029805 | 0.029805 | 0.0 | 3.75 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.07 Other | | 0.08861 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 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 : 1353386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353386 -16.717011 -16.717011 -42.437929 35.022212 -50.231656 -112.10434 -16.717011 0 1353400 -16.717189 -16.717189 -9.4855731 -5.2964801 -18.049236 -5.1110036 -16.717189 0 1353500 -16.717226 -16.717226 -0.504376 -0.06635945 -0.29378121 -1.1529873 -16.717226 0 1353600 -16.717226 -16.717226 -0.13711852 -0.32256398 -0.11091575 0.022124161 -16.717226 0 1353700 -16.717226 -16.717226 -0.0042627678 -0.016090524 -0.017791254 0.021093474 -16.717226 0 1353800 -16.717226 -16.717226 0.00028772596 0.0003275738 0.00062969807 -9.4094007e-05 -16.717226 0 1353900 -16.717226 -16.717226 1.7708837e-05 1.680397e-05 1.9751726e-05 1.6570814e-05 -16.717226 0 1354000 -16.717226 -16.717226 1.2466453e-06 6.347149e-07 2.3538563e-06 7.5136472e-07 -16.717226 0 1354100 -16.717226 -16.717226 -1.0880197e-06 -9.8297943e-07 -1.0801435e-06 -1.2009361e-06 -16.717226 0 1354200 -16.717226 -16.717226 6.9505727e-08 1.9120267e-07 9.6677905e-08 -7.9363393e-08 -16.717226 0 1354231 -16.717226 -16.717226 2.9669813e-09 1.7276964e-09 7.7592914e-10 6.3973184e-09 -16.717226 0 Loop time of 1.27348 on 1 procs for 845 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 = -16.7170114407 -16.7172261369 -16.7172261369 Force two-norm initial, final = 0.0790902 4.61981e-12 Force max component initial, final = 0.0659642 3.76445e-12 Final line search alpha, max atom move = 1 3.76445e-12 Iterations, force evaluations = 845 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0747 | 1.0747 | 1.0747 | 0.0 | 84.39 Neigh | 0.012557 | 0.012557 | 0.012557 | 0.0 | 0.99 Comm | 0.047791 | 0.047791 | 0.047791 | 0.0 | 3.75 Output | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.02 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.07 Other | | 0.1373 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63114 ave 63114 max 63114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63114 Ave neighs/atom = 544.086 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354231 -16.72267 -16.72267 -48.44682 44.301327 -62.157675 -127.48411 -16.72267 0 1354300 -16.722934 -16.722934 -14.482 -15.849262 -10.648028 -16.948709 -16.722934 0 1354400 -16.722939 -16.722939 -0.4869901 -0.50065698 -0.39265336 -0.56765994 -16.722939 0 1354500 -16.722939 -16.722939 0.0029839163 0.0003743963 0.00049510354 0.008082249 -16.722939 0 1354600 -16.722939 -16.722939 2.994574e-05 0.00015457394 0.00017314841 -0.00023788513 -16.722939 0 1354700 -16.722939 -16.722939 1.4367048e-06 -3.6695933e-06 -9.2174011e-06 1.7197109e-05 -16.722939 0 1354800 -16.722939 -16.722939 -1.463939e-07 -7.2045272e-08 2.2852772e-07 -5.9566415e-07 -16.722939 0 1354900 -16.722939 -16.722939 1.9933048e-08 2.0334186e-08 -9.207277e-09 4.8672234e-08 -16.722939 0 1354970 -16.722939 -16.722939 3.1997958e-10 1.2486669e-09 -4.2373075e-10 1.3500259e-10 -16.722939 0 Loop time of 1.159 on 1 procs for 739 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7226702148 -16.72293942 -16.72293942 Force two-norm initial, final = 0.0915644 8.08282e-13 Force max component initial, final = 0.0749986 7.3431e-13 Final line search alpha, max atom move = 1 7.3431e-13 Iterations, force evaluations = 739 1477 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97044 | 0.97044 | 0.97044 | 0.0 | 83.73 Neigh | 0.017156 | 0.017156 | 0.017156 | 0.0 | 1.48 Comm | 0.043596 | 0.043596 | 0.043596 | 0.0 | 3.76 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.06 Other | | 0.1269 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 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 : 1354970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354970 -16.728178 -16.728178 -44.895028 55.318631 -72.580706 -117.42301 -16.728178 0 1355000 -16.728408 -16.728408 5.1926774 9.4758616 2.7174229 3.3847476 -16.728408 0 1355100 -16.728422 -16.728422 0.79373757 1.2367617 0.43066806 0.71378292 -16.728422 0 1355200 -16.728423 -16.728423 0.25757798 -0.15633384 0.81633309 0.11273471 -16.728423 0 1355300 -16.728423 -16.728423 -0.28753402 0.047544766 -0.026408062 -0.88373876 -16.728423 0 1355400 -16.728424 -16.728424 -0.0017559111 -0.0044186992 0.00015977526 -0.0010088094 -16.728424 0 1355500 -16.728424 -16.728424 -0.00036960327 0.00018726736 -0.0008064258 -0.00048965136 -16.728424 0 1355600 -16.728424 -16.728424 -6.0321356e-07 -5.9567211e-07 -7.5049132e-07 -4.6347725e-07 -16.728424 0 1355700 -16.728424 -16.728424 -2.2026807e-09 -4.5692868e-08 3.2465712e-08 6.6191142e-09 -16.728424 0 1355720 -16.728424 -16.728424 2.2936976e-09 2.9057355e-09 9.2124021e-10 3.0541171e-09 -16.728424 0 Loop time of 1.1806 on 1 procs for 750 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7281777516 -16.7284235546 -16.7284235546 Force two-norm initial, final = 0.0912852 5.23874e-12 Force max component initial, final = 0.0690639 1.79642e-12 Final line search alpha, max atom move = 1 1.79642e-12 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99601 | 0.99601 | 0.99601 | 0.0 | 84.36 Neigh | 0.0094569 | 0.0094569 | 0.0094569 | 0.0 | 0.80 Comm | 0.044099 | 0.044099 | 0.044099 | 0.0 | 3.74 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.07 Other | | 0.13 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355720 -16.732322 -16.732322 -32.771994 67.806585 -79.462528 -86.660039 -16.732322 0 1355800 -16.732463 -16.732463 0.59715984 -1.3909647 2.3631711 0.81927314 -16.732463 0 1355900 -16.732463 -16.732463 -0.00035553163 0.0039552736 0.067483752 -0.072505621 -16.732463 0 1356000 -16.732463 -16.732463 -0.026521391 -0.033579568 -0.0098589852 -0.03612562 -16.732463 0 1356100 -16.732463 -16.732463 0.0039651706 0.003334678 0.006104381 0.0024564529 -16.732463 0 1356173 -16.732463 -16.732463 0.00046404697 0.00095438329 -0.00012338844 0.00056114604 -16.732463 0 Loop time of 0.679405 on 1 procs for 453 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.732322479 -16.732462916 -16.732462916 Force two-norm initial, final = 0.0821397 6.95145e-07 Force max component initial, final = 0.0509596 5.60987e-07 Final line search alpha, max atom move = 1 5.60987e-07 Iterations, force evaluations = 453 905 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57746 | 0.57746 | 0.57746 | 0.0 | 84.99 Neigh | 0.002212 | 0.002212 | 0.002212 | 0.0 | 0.33 Comm | 0.025162 | 0.025162 | 0.025162 | 0.0 | 3.70 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.06 Other | | 0.07403 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 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 : 1356173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356173 -16.733537 -16.733537 -8.9592845 78.188241 -81.293004 -23.77309 -16.733537 0 1356200 -16.733559 -16.733559 1.1961636 3.0980963 -0.46228882 0.95268335 -16.733559 0 1356300 -16.733559 -16.733559 0.068975631 0.18888841 -0.041193024 0.05923151 -16.733559 0 1356400 -16.733559 -16.733559 0.011653901 0.025712549 -0.00534557 0.014594723 -16.733559 0 1356500 -16.733559 -16.733559 0.0049100422 0.0095411388 -0.0026708354 0.0078598231 -16.733559 0 1356600 -16.733559 -16.733559 0.0022955839 -0.003448399 0.0048248742 0.0055102766 -16.733559 0 1356700 -16.733559 -16.733559 0.0033361816 0.0023513973 0.0034716439 0.0041855037 -16.733559 0 1356800 -16.733559 -16.733559 0.0007798973 0.002488779 0.00062901256 -0.0007780997 -16.733559 0 1356900 -16.733559 -16.733559 5.2635422e-05 -7.1976343e-05 0.0005904354 -0.00036055279 -16.733559 0 1357000 -16.733559 -16.733559 -5.0877156e-05 -1.3194872e-05 -5.02866e-05 -8.9149997e-05 -16.733559 0 1357039 -16.733559 -16.733559 1.7679868e-05 7.2994699e-06 3.1765609e-05 1.3974524e-05 -16.733559 0 Loop time of 1.30841 on 1 procs for 866 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7335369442 -16.7335594271 -16.7335594271 Force two-norm initial, final = 0.0679843 2.11932e-08 Force max component initial, final = 0.0477965 1.86809e-08 Final line search alpha, max atom move = 1 1.86809e-08 Iterations, force evaluations = 866 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.116 | 1.116 | 1.116 | 0.0 | 85.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048394 | 0.048394 | 0.048394 | 0.0 | 3.70 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.07 Other | | 0.1429 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63274 ave 63274 max 63274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63274 Ave neighs/atom = 545.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357039 -16.730334 -16.730334 26.768541 84.499022 -76.033009 71.83961 -16.730334 0 1357100 -16.730429 -16.730429 0.6285415 1.6583861 1.1403637 -0.91312533 -16.730429 0 1357200 -16.730429 -16.730429 0.076135987 -0.02091164 0.14211711 0.10720249 -16.730429 0 1357300 -16.730429 -16.730429 7.4830874e-06 0.00061980915 -0.00032738282 -0.00026997706 -16.730429 0 1357400 -16.730429 -16.730429 -1.7456027e-05 -1.7330057e-05 -1.7319658e-05 -1.7718366e-05 -16.730429 0 1357500 -16.730429 -16.730429 -7.8625748e-07 -9.6504054e-07 -1.022371e-06 -3.7136089e-07 -16.730429 0 1357597 -16.730429 -16.730429 -3.7284872e-08 -1.6052305e-08 -9.491031e-08 -8.9200012e-10 -16.730429 0 Loop time of 0.85366 on 1 procs for 558 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 = -16.7303335532 -16.7304291685 -16.7304291685 Force two-norm initial, final = 0.0807011 1.18873e-10 Force max component initial, final = 0.0496796 5.58224e-11 Final line search alpha, max atom move = 1 5.58224e-11 Iterations, force evaluations = 558 1115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72612 | 0.72612 | 0.72612 | 0.0 | 85.06 Neigh | 0.002038 | 0.002038 | 0.002038 | 0.0 | 0.24 Comm | 0.031532 | 0.031532 | 0.031532 | 0.0 | 3.69 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.07 Other | | 0.09325 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63210 ave 63210 max 63210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63210 Ave neighs/atom = 544.914 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 : 1357597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357597 -16.722165 -16.722165 68.929528 83.90624 -63.469294 186.35164 -16.722165 0 1357600 -16.722267 -16.722267 73.813109 -4.5526697 15.693204 210.29879 -16.722267 0 1357700 -16.722703 -16.722703 -1.5957632 -1.9511075 0.71866356 -3.5548455 -16.722703 0 1357800 -16.722703 -16.722703 0.022729196 0.037455649 0.011945277 0.018786661 -16.722703 0 1357900 -16.722703 -16.722703 0.00026750732 -0.00019445157 0.00084913944 0.0001478341 -16.722703 0 1357948 -16.722703 -16.722703 2.3193254e-05 2.8031429e-05 5.8568412e-05 -1.7020079e-05 -16.722703 0 Loop time of 0.569772 on 1 procs for 351 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7221646719 -16.7227032709 -16.7227032709 Force two-norm initial, final = 0.13261 5.81583e-08 Force max component initial, final = 0.109574 3.44558e-08 Final line search alpha, max atom move = 1 3.44558e-08 Iterations, force evaluations = 351 701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47107 | 0.47107 | 0.47107 | 0.0 | 82.68 Neigh | 0.014475 | 0.014475 | 0.014475 | 0.0 | 2.54 Comm | 0.021802 | 0.021802 | 0.021802 | 0.0 | 3.83 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.07 Other | | 0.06193 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 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 : 1357948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357948 -16.709986 -16.709986 105.64959 72.047188 -47.948666 292.85024 -16.709986 0 1358000 -16.71118 -16.71118 -4.4257199 -1.8987628 -12.069759 0.69136169 -16.71118 0 1358100 -16.711218 -16.711218 1.0423884 0.75879006 0.882452 1.485923 -16.711218 0 1358200 -16.711218 -16.711218 0.018467552 0.06699087 0.018885383 -0.030473596 -16.711218 0 1358300 -16.711218 -16.711218 0.0030353088 0.039664397 -0.016070824 -0.014487647 -16.711218 0 1358374 -16.711218 -16.711218 1.9714526e-05 -2.4639407e-05 4.9968065e-05 3.3814919e-05 -16.711218 0 Loop time of 0.688273 on 1 procs for 426 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.709986007 -16.7112183149 -16.7112183149 Force two-norm initial, final = 0.191062 4.45007e-07 Force max component initial, final = 0.172245 8.81348e-08 Final line search alpha, max atom move = 0.5 4.40674e-08 Iterations, force evaluations = 426 851 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56628 | 0.56628 | 0.56628 | 0.0 | 82.28 Neigh | 0.020495 | 0.020495 | 0.020495 | 0.0 | 2.98 Comm | 0.026371 | 0.026371 | 0.026371 | 0.0 | 3.83 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.06 Other | | 0.07459 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 Neighbor list builds = 15 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 : 1358374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358374 -16.695718 -16.695718 129.66787 54.217295 -32.430073 367.21638 -16.695718 0 1358400 -16.69737 -16.69737 -6.6562827 -6.1045152 -7.9776962 -5.8866367 -16.69737 0 1358500 -16.697542 -16.697542 -2.9354548 -0.30908986 -4.299183 -4.1980917 -16.697542 0 1358600 -16.697544 -16.697544 -0.54472187 -0.65330157 -0.48224231 -0.49862173 -16.697544 0 1358700 -16.697544 -16.697544 0.12663565 0.087696641 0.36628486 -0.074074538 -16.697544 0 1358800 -16.697544 -16.697544 0.0039395643 0.0082820091 0.019215691 -0.015679008 -16.697544 0 1358900 -16.697544 -16.697544 -0.023623794 -0.021885515 -0.02957917 -0.019406698 -16.697544 0 1358989 -16.697544 -16.697544 0.0062875784 0.010098933 0.0042500542 0.0045137479 -16.697544 0 Loop time of 0.953375 on 1 procs for 615 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6957181812 -16.697543622 -16.697543622 Force two-norm initial, final = 0.23359 7.30277e-06 Force max component initial, final = 0.216082 5.94629e-06 Final line search alpha, max atom move = 1 5.94629e-06 Iterations, force evaluations = 615 1229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77857 | 0.77857 | 0.77857 | 0.0 | 81.67 Neigh | 0.037393 | 0.037393 | 0.037393 | 0.0 | 3.92 Comm | 0.036575 | 0.036575 | 0.036575 | 0.0 | 3.84 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.07 Other | | 0.1 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63066 ave 63066 max 63066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63066 Ave neighs/atom = 543.672 Neighbor list builds = 35 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 : 1358989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358989 -16.681099 -16.681099 138.90926 34.579867 -20.110684 402.25858 -16.681099 0 1359000 -16.68281 -16.68281 -18.00884 -16.283162 -18.978608 -18.76475 -16.68281 0 1359100 -16.683212 -16.683212 -0.61431302 3.2584691 -3.6960086 -1.4053995 -16.683212 0 1359200 -16.683213 -16.683213 -0.032333231 0.10295946 -0.25486784 0.054908685 -16.683213 0 1359300 -16.683213 -16.683213 -0.0070208873 0.0069992498 -0.014534479 -0.013527433 -16.683213 0 1359371 -16.683213 -16.683213 -1.4517781e-06 -1.3921297e-05 8.9885406e-06 5.7742155e-07 -16.683213 0 Loop time of 0.571846 on 1 procs for 382 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 = -16.6810991654 -16.6832128792 -16.6832128792 Force two-norm initial, final = 0.253326 3.67756e-07 Force max component initial, final = 0.236834 6.82784e-08 Final line search alpha, max atom move = 0.5 3.41392e-08 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46716 | 0.46716 | 0.46716 | 0.0 | 81.69 Neigh | 0.023727 | 0.023727 | 0.023727 | 0.0 | 4.15 Comm | 0.02181 | 0.02181 | 0.02181 | 0.0 | 3.81 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.06 Other | | 0.05867 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63026 ave 63026 max 63026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63026 Ave neighs/atom = 543.328 Neighbor list builds = 23 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359371 -16.667298 -16.667298 135.00559 14.887157 -11.538879 401.66849 -16.667298 0 1359400 -16.669227 -16.669227 -27.613306 14.984816 -27.130346 -70.694389 -16.669227 0 1359500 -16.669346 -16.669346 -0.89474914 0.10225935 0.71351439 -3.5000212 -16.669346 0 1359600 -16.669347 -16.669347 -0.14078633 -0.85609424 0.25971189 0.17402335 -16.669347 0 1359700 -16.669347 -16.669347 0.52549077 0.65287675 0.25457458 0.66902097 -16.669347 0 1359800 -16.669347 -16.669347 0.028734757 0.02838599 0.028690729 0.029127552 -16.669347 0 1359900 -16.669347 -16.669347 -0.0072894174 -0.014223586 -0.015366956 0.0077222896 -16.669347 0 1359930 -16.669347 -16.669347 -0.0022575178 -0.001147929 0.001844315 -0.0074689396 -16.669347 0 Loop time of 0.913135 on 1 procs for 559 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6672982927 -16.6693471055 -16.6693471055 Force two-norm initial, final = 0.251806 4.64191e-06 Force max component initial, final = 0.236637 4.39991e-06 Final line search alpha, max atom move = 1 4.39991e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74283 | 0.74283 | 0.74283 | 0.0 | 81.35 Neigh | 0.036983 | 0.036983 | 0.036983 | 0.0 | 4.05 Comm | 0.034841 | 0.034841 | 0.034841 | 0.0 | 3.82 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.07 Other | | 0.0977 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62994 ave 62994 max 62994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62994 Ave neighs/atom = 543.052 Neighbor list builds = 27 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 : 1359930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359930 -16.654774 -16.654774 125.2243 1.5437595 -6.0530043 380.18215 -16.654774 0 1360000 -16.656569 -16.656569 -30.510017 -16.212422 -45.512722 -29.804909 -16.656569 0 1360100 -16.656581 -16.656581 0.77358373 -0.48194262 1.4270251 1.3756687 -16.656581 0 1360200 -16.656581 -16.656581 -0.88004739 -1.5602324 -0.58036485 -0.49954491 -16.656581 0 1360300 -16.656582 -16.656582 -0.0061219582 0.021915403 -0.049829489 0.0095482122 -16.656582 0 1360400 -16.656582 -16.656582 -4.36494e-05 -0.0020827922 0.002677245 -0.00072540099 -16.656582 0 1360500 -16.656582 -16.656582 1.0090714e-06 -1.0831628e-06 9.3019923e-07 3.1801777e-06 -16.656582 0 1360600 -16.656582 -16.656582 1.2789705e-07 3.839373e-07 -1.78265e-06 1.7824039e-06 -16.656582 0 1360618 -16.656582 -16.656582 -3.7124987e-07 -1.9738092e-06 1.0764418e-06 -2.1638226e-07 -16.656582 0 Loop time of 1.02491 on 1 procs for 688 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6547736826 -16.6565816383 -16.6565816383 Force two-norm initial, final = 0.237807 1.46423e-09 Force max component initial, final = 0.224122 1.16443e-09 Final line search alpha, max atom move = 1 1.16443e-09 Iterations, force evaluations = 688 1375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8575 | 0.8575 | 0.8575 | 0.0 | 83.67 Neigh | 0.020555 | 0.020555 | 0.020555 | 0.0 | 2.01 Comm | 0.038371 | 0.038371 | 0.038371 | 0.0 | 3.74 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.07 Other | | 0.1076 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 19 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360618 -16.643737 -16.643737 113.87114 -3.6871285 -2.3058976 347.60644 -16.643737 0 1360700 -16.645229 -16.645229 6.6403489 16.505989 6.7411234 -3.3260658 -16.645229 0 1360800 -16.645233 -16.645233 0.25771379 -0.37958056 1.1503077 0.0024142352 -16.645233 0 1360900 -16.645233 -16.645233 0.24656812 0.47045667 0.076383881 0.1928638 -16.645233 0 1361000 -16.645233 -16.645233 0.045850139 0.017664695 0.090609343 0.029276378 -16.645233 0 1361100 -16.645233 -16.645233 0.029638296 0.026323816 0.014298829 0.048292243 -16.645233 0 1361200 -16.645233 -16.645233 -0.0032606048 -0.00536699 -0.0061578491 0.0017430246 -16.645233 0 1361300 -16.645233 -16.645233 -0.00024610232 -0.00039872113 -0.00042760415 8.8018325e-05 -16.645233 0 1361324 -16.645233 -16.645233 -4.5724821e-07 4.9849986e-05 -5.0951753e-05 -2.6997827e-07 -16.645233 0 Loop time of 1.07492 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 = -16.643736666 -16.6452327293 -16.6452327293 Force two-norm initial, final = 0.217057 9.18272e-08 Force max component initial, final = 0.205044 3.0071e-08 Final line search alpha, max atom move = 0.5 1.50355e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90362 | 0.90362 | 0.90362 | 0.0 | 84.06 Neigh | 0.01363 | 0.01363 | 0.01363 | 0.0 | 1.27 Comm | 0.040307 | 0.040307 | 0.040307 | 0.0 | 3.75 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.06 Other | | 0.1165 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 541.948 Neighbor list builds = 13 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 : 1361324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361324 -16.634244 -16.634244 99.157159 -9.6574887 0.36294079 306.76602 -16.634244 0 1361400 -16.635401 -16.635401 -1.5519882 -1.2037474 -2.2250337 -1.2271836 -16.635401 0 1361500 -16.63541 -16.63541 0.050682964 0.064845655 -0.071946983 0.15915022 -16.63541 0 1361600 -16.63541 -16.63541 0.064085752 0.03463414 0.071108792 0.086514325 -16.63541 0 1361700 -16.63541 -16.63541 -0.00082175457 -0.0088972783 0.00020644329 0.0062255713 -16.63541 0 1361800 -16.63541 -16.63541 0.00046904223 -0.0012141574 0.0013180065 0.0013032776 -16.63541 0 1361900 -16.63541 -16.63541 7.1978482e-06 0.00033522936 1.2517579e-05 -0.00032615339 -16.63541 0 1362000 -16.63541 -16.63541 0.00020446994 0.00046729298 -0.00010286099 0.00024897783 -16.63541 0 1362030 -16.63541 -16.63541 -4.9695226e-08 4.8142392e-07 -9.5742703e-07 3.2691743e-07 -16.63541 0 Loop time of 1.08774 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.6342438522 -16.6354096566 -16.6354096566 Force two-norm initial, final = 0.191403 3.01851e-08 Force max component initial, final = 0.18106 7.40348e-09 Final line search alpha, max atom move = 0.5 3.70174e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90754 | 0.90754 | 0.90754 | 0.0 | 83.43 Neigh | 0.022156 | 0.022156 | 0.022156 | 0.0 | 2.04 Comm | 0.040924 | 0.040924 | 0.040924 | 0.0 | 3.76 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.07 Other | | 0.1162 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 19 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 : 1362030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362030 -16.626226 -16.626226 83.009903 -13.301432 0.11818292 262.21296 -16.626226 0 1362100 -16.627079 -16.627079 -4.0750794 -39.684745 8.1870462 19.27246 -16.627079 0 1362200 -16.627087 -16.627087 0.098265454 0.13651146 -0.017157682 0.17544258 -16.627087 0 1362300 -16.627087 -16.627087 0.075267145 0.1512944 0.13829944 -0.063792407 -16.627087 0 1362400 -16.627087 -16.627087 0.00063382022 -0.035286396 0.0085682632 0.028619593 -16.627087 0 1362500 -16.627087 -16.627087 -0.0001263573 -0.0003868726 -1.5895759e-05 2.3696454e-05 -16.627087 0 1362600 -16.627087 -16.627087 -6.0121897e-06 -8.8789332e-06 -2.9503659e-06 -6.2072698e-06 -16.627087 0 1362700 -16.627087 -16.627087 -4.5180857e-08 -1.1551744e-07 1.089601e-07 -1.2898522e-07 -16.627087 0 1362771 -16.627087 -16.627087 2.1080709e-09 3.7588475e-09 9.582041e-10 1.6071609e-09 -16.627087 0 Loop time of 1.23588 on 1 procs for 741 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 = -16.6262256565 -16.627087282 -16.627087282 Force two-norm initial, final = 0.163632 2.60052e-12 Force max component initial, final = 0.154846 2.22089e-12 Final line search alpha, max atom move = 1 2.22089e-12 Iterations, force evaluations = 741 1481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0319 | 1.0319 | 1.0319 | 0.0 | 83.49 Neigh | 0.022865 | 0.022865 | 0.022865 | 0.0 | 1.85 Comm | 0.045578 | 0.045578 | 0.045578 | 0.0 | 3.69 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.07 Other | | 0.1346 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362771 -16.61959 -16.61959 68.559099 -13.739386 0.60422054 218.81246 -16.61959 0 1362800 -16.620157 -16.620157 -13.932469 6.0435562 -24.210436 -23.630528 -16.620157 0 1362900 -16.620196 -16.620196 -1.1183182 -0.98189282 -0.89306012 -1.4800017 -16.620196 0 1363000 -16.620196 -16.620196 -0.10275242 -0.12995432 -0.11427757 -0.064025371 -16.620196 0 1363100 -16.620196 -16.620196 0.00089882796 -0.0015236225 -0.00069344905 0.0049135554 -16.620196 0 1363144 -16.620196 -16.620196 -0.000133833 -0.00023648233 -0.00023502459 7.0007929e-05 -16.620196 0 Loop time of 0.563189 on 1 procs for 373 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 = -16.6195898061 -16.6201959498 -16.6201959498 Force two-norm initial, final = 0.136536 1.18846e-06 Force max component initial, final = 0.129277 2.5776e-07 Final line search alpha, max atom move = 0.5 1.2888e-07 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46044 | 0.46044 | 0.46044 | 0.0 | 81.76 Neigh | 0.022264 | 0.022264 | 0.022264 | 0.0 | 3.95 Comm | 0.021792 | 0.021792 | 0.021792 | 0.0 | 3.87 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.07 Other | | 0.05816 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62930 ave 62930 max 62930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62930 Ave neighs/atom = 542.5 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363144 -16.614265 -16.614265 53.44579 -15.013839 -0.35660509 175.70781 -16.614265 0 1363200 -16.614655 -16.614655 15.509713 20.042877 8.6362368 17.850024 -16.614655 0 1363300 -16.614662 -16.614662 -0.14366941 -0.2108465 -0.11594791 -0.10421382 -16.614662 0 1363400 -16.614662 -16.614662 -0.041013261 -0.19354373 0.047431058 0.023072884 -16.614662 0 1363500 -16.614662 -16.614662 -0.00010405272 0.0017222178 -0.001973369 -6.1006937e-05 -16.614662 0 1363527 -16.614662 -16.614662 -2.7385354e-05 -8.9902666e-05 -1.6032151e-05 2.3778753e-05 -16.614662 0 Loop time of 0.553977 on 1 procs for 383 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 = -16.614265182 -16.6146623107 -16.6146623107 Force two-norm initial, final = 0.109772 1.6927e-06 Force max component initial, final = 0.103851 3.79578e-07 Final line search alpha, max atom move = 0.5 1.89789e-07 Iterations, force evaluations = 383 765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46419 | 0.46419 | 0.46419 | 0.0 | 83.79 Neigh | 0.010266 | 0.010266 | 0.010266 | 0.0 | 1.85 Comm | 0.02101 | 0.02101 | 0.02101 | 0.0 | 3.79 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.07 Other | | 0.05801 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62962 ave 62962 max 62962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62962 Ave neighs/atom = 542.776 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363527 -16.610176 -16.610176 41.404903 -11.119591 -0.19735112 135.53165 -16.610176 0 1363600 -16.610414 -16.610414 -1.0894474 0.29363122 -5.4368008 1.8748275 -16.610414 0 1363700 -16.610414 -16.610414 -0.33572722 -0.53738412 -0.32709752 -0.14270003 -16.610414 0 1363800 -16.610414 -16.610414 -0.044741682 0.0010368404 0.0058718083 -0.14113369 -16.610414 0 1363900 -16.610414 -16.610414 0.14065517 0.20866424 -0.14717288 0.36047414 -16.610414 0 1364000 -16.610414 -16.610414 0.007423831 -0.0018860118 0.010033906 0.014123599 -16.610414 0 1364100 -16.610414 -16.610414 0.0064107416 0.016972498 0.0070561353 -0.0047964082 -16.610414 0 1364200 -16.610414 -16.610414 0.0011732824 0.0019779116 -0.00098786595 0.0025298015 -16.610414 0 1364240 -16.610414 -16.610414 -2.2414433e-05 -1.7170244e-05 -2.9403048e-05 -2.0670006e-05 -16.610414 0 Loop time of 1.09008 on 1 procs for 713 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 = -16.6101755973 -16.610414314 -16.610414314 Force two-norm initial, final = 0.0845904 1.49506e-07 Force max component initial, final = 0.0801312 2.96863e-08 Final line search alpha, max atom move = 0.5 1.48431e-08 Iterations, force evaluations = 713 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91432 | 0.91432 | 0.91432 | 0.0 | 83.88 Neigh | 0.013756 | 0.013756 | 0.013756 | 0.0 | 1.26 Comm | 0.04144 | 0.04144 | 0.04144 | 0.0 | 3.80 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.06 Other | | 0.1197 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1364240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364240 -16.607257 -16.607257 29.640093 -8.0412839 1.1305851 95.830977 -16.607257 0 1364300 -16.607379 -16.607379 -2.8472583 1.45682 0.0073088644 -10.005904 -16.607379 0 1364400 -16.60738 -16.60738 -0.074691214 0.60636015 -0.53391072 -0.29652307 -16.60738 0 1364500 -16.60738 -16.60738 0.008321517 -0.029600587 0.11627532 -0.061710178 -16.60738 0 1364600 -16.60738 -16.60738 -0.025418564 -0.046298791 -0.0054645388 -0.024492361 -16.60738 0 1364700 -16.60738 -16.60738 -5.8427277e-05 -3.8227193e-05 -7.8149663e-05 -5.8904977e-05 -16.60738 0 1364800 -16.60738 -16.60738 -3.8613925e-07 -3.156205e-07 -4.6393005e-07 -3.788672e-07 -16.60738 0 1364900 -16.60738 -16.60738 -7.8414553e-09 -6.2723129e-09 -9.5775443e-09 -7.6745085e-09 -16.60738 0 1364916 -16.60738 -16.60738 -1.9279633e-09 -1.6339914e-09 -3.4436048e-09 -7.0629386e-10 -16.60738 0 Loop time of 1.0557 on 1 procs for 676 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6072570903 -16.6073799876 -16.6073799876 Force two-norm initial, final = 0.0598356 2.58124e-12 Force max component initial, final = 0.0566732 2.03684e-12 Final line search alpha, max atom move = 1 2.03684e-12 Iterations, force evaluations = 676 1351 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88845 | 0.88845 | 0.88845 | 0.0 | 84.16 Neigh | 0.010338 | 0.010338 | 0.010338 | 0.0 | 0.98 Comm | 0.039741 | 0.039741 | 0.039741 | 0.0 | 3.76 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.07 Other | | 0.1163 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62994 ave 62994 max 62994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62994 Ave neighs/atom = 543.052 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1364916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364916 -16.605485 -16.605485 16.812707 -6.3829162 0.19484016 56.626198 -16.605485 0 1365000 -16.60553 -16.60553 0.087629731 0.18263552 0.054581545 0.025672131 -16.60553 0 1365100 -16.60553 -16.60553 0.012800123 0.024141629 -0.0092530041 0.023511745 -16.60553 0 1365200 -16.60553 -16.60553 0.0031030132 -0.010595812 0.0055967257 0.014308126 -16.60553 0 1365271 -16.60553 -16.60553 -3.8381617e-05 -7.2340441e-05 -1.9047956e-05 -2.3756454e-05 -16.60553 0 Loop time of 0.523634 on 1 procs for 355 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 = -16.6054850039 -16.6055300386 -16.6055300386 Force two-norm initial, final = 0.0355273 3.29083e-07 Force max component initial, final = 0.0334943 7.5337e-08 Final line search alpha, max atom move = 0.5 3.76685e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44304 | 0.44304 | 0.44304 | 0.0 | 84.61 Neigh | 0.0050979 | 0.0050979 | 0.0050979 | 0.0 | 0.97 Comm | 0.019412 | 0.019412 | 0.019412 | 0.0 | 3.71 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.07 Other | | 0.05565 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 1365271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365271 -16.60481 -16.60481 7.7473918 0.0085124849 0.25916487 22.974498 -16.60481 0 1365300 -16.604817 -16.604817 -1.418937 -1.5142536 -3.4883017 0.74574445 -16.604817 0 1365400 -16.604817 -16.604817 -0.020806862 -0.020227188 -0.032451677 -0.0097417202 -16.604817 0 1365500 -16.604817 -16.604817 -0.0009036647 0.00063285468 -0.0035096748 0.00016582606 -16.604817 0 1365584 -16.604817 -16.604817 -1.6691636e-05 -1.6855377e-05 -3.116184e-05 -2.0576907e-06 -16.604817 0 Loop time of 0.532291 on 1 procs for 313 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 = -16.6048100714 -16.6048170937 -16.6048170937 Force two-norm initial, final = 0.0142588 2.34268e-08 Force max component initial, final = 0.0135909 1.8435e-08 Final line search alpha, max atom move = 1 1.8435e-08 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45587 | 0.45587 | 0.45587 | 0.0 | 85.64 Neigh | 0.001915 | 0.001915 | 0.001915 | 0.0 | 0.36 Comm | 0.018572 | 0.018572 | 0.018572 | 0.0 | 3.49 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.07 Other | | 0.05549 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62946 ave 62946 max 62946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62946 Ave neighs/atom = 542.638 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 : 1365584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365584 -16.60523 -16.60523 -4.8646592 0.26745947 -1.2766777 -13.584759 -16.60523 0 1365600 -16.605232 -16.605232 -0.10532186 -0.43310348 -2.1594073 2.2765452 -16.605232 0 1365700 -16.605232 -16.605232 -0.025970907 -0.023854719 -0.030131251 -0.023926752 -16.605232 0 1365800 -16.605232 -16.605232 -0.0033062154 0.0037329682 -0.0071460782 -0.0065055362 -16.605232 0 1365900 -16.605232 -16.605232 -1.4265609e-05 0.00020749884 -0.00013522518 -0.00011507049 -16.605232 0 1365939 -16.605232 -16.605232 -2.201976e-07 1.1678993e-06 -9.187747e-07 -9.0971743e-07 -16.605232 0 Loop time of 0.63307 on 1 procs for 355 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 = -16.6052296898 -16.6052321498 -16.6052321498 Force two-norm initial, final = 0.00845501 1.65929e-08 Force max component initial, final = 0.00803663 3.70321e-09 Final line search alpha, max atom move = 0.5 1.8516e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55762 | 0.55762 | 0.55762 | 0.0 | 88.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019369 | 0.019369 | 0.019369 | 0.0 | 3.06 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.06 Other | | 0.05562 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 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 : 1365939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365939 -16.60675 -16.60675 -15.408018 3.8443824 -2.1027018 -47.965733 -16.60675 0 1366000 -16.606781 -16.606781 -1.2781151 -1.1942157 -1.7577341 -0.88239563 -16.606781 0 1366100 -16.606782 -16.606782 -0.13431559 0.10071539 -0.17812414 -0.32553801 -16.606782 0 1366200 -16.606782 -16.606782 -0.22319484 -0.28472557 -0.014405235 -0.37045373 -16.606782 0 1366300 -16.606782 -16.606782 -0.0070329448 0.039835844 -0.034166369 -0.02676831 -16.606782 0 1366400 -16.606782 -16.606782 -0.0030489347 -0.0031933966 -0.0048974429 -0.0010559646 -16.606782 0 1366500 -16.606782 -16.606782 -5.4179289e-05 -3.2625266e-05 -3.4012924e-05 -9.5899677e-05 -16.606782 0 1366524 -16.606782 -16.606782 -3.2590067e-05 9.8501328e-07 -6.7218631e-05 -3.1536584e-05 -16.606782 0 Loop time of 0.862066 on 1 procs for 585 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 = -16.6067496699 -16.6067818741 -16.6067818741 Force two-norm initial, final = 0.0299109 4.40944e-08 Force max component initial, final = 0.0283753 3.97613e-08 Final line search alpha, max atom move = 1 3.97613e-08 Iterations, force evaluations = 585 1169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73015 | 0.73015 | 0.73015 | 0.0 | 84.70 Neigh | 0.0046771 | 0.0046771 | 0.0046771 | 0.0 | 0.54 Comm | 0.03249 | 0.03249 | 0.03249 | 0.0 | 3.77 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.06 Other | | 0.09407 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62914 ave 62914 max 62914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62914 Ave neighs/atom = 542.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366524 -16.609407 -16.609407 -24.269384 6.8871758 -0.52920392 -79.166124 -16.609407 0 1366600 -16.609497 -16.609497 0.23354807 1.4124601 -2.6591888 1.9473729 -16.609497 0 1366700 -16.6095 -16.6095 -0.28417827 0.9598122 -0.87723517 -0.93511182 -16.6095 0 1366800 -16.609501 -16.609501 0.32456158 -0.27564244 0.63505117 0.61427602 -16.609501 0 1366900 -16.609501 -16.609501 -0.015482608 -0.048407029 -0.10676036 0.10871957 -16.609501 0 1366979 -16.609501 -16.609501 -0.0031183176 0.0035167621 -0.0052907649 -0.0075809501 -16.609501 0 Loop time of 0.712221 on 1 procs for 455 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6094074143 -16.6095008577 -16.6095008577 Force two-norm initial, final = 0.0495091 7.47959e-06 Force max component initial, final = 0.0468279 4.48421e-06 Final line search alpha, max atom move = 1 4.48421e-06 Iterations, force evaluations = 455 909 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59174 | 0.59174 | 0.59174 | 0.0 | 83.08 Neigh | 0.021731 | 0.021731 | 0.021731 | 0.0 | 3.05 Comm | 0.025564 | 0.025564 | 0.025564 | 0.0 | 3.59 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.07 Other | | 0.07259 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62978 ave 62978 max 62978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62978 Ave neighs/atom = 542.914 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 : 1366979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366979 -16.613234 -16.613234 -35.356868 8.9043185 -0.65676391 -114.31816 -16.613234 0 1367000 -16.6134 -16.6134 -15.829809 -12.166038 -29.786728 -5.5366604 -16.6134 0 1367100 -16.613425 -16.613425 -0.32671453 0.52800138 1.8004003 -3.3085452 -16.613425 0 1367200 -16.613426 -16.613426 0.19706376 0.3560905 -0.19790082 0.43300161 -16.613426 0 1367300 -16.613427 -16.613427 -0.11390573 -0.22049492 0.0089117706 -0.13013405 -16.613427 0 1367400 -16.613427 -16.613427 -0.020766875 -0.042343193 0.029388019 -0.049345453 -16.613427 0 1367500 -16.613427 -16.613427 0.0042255397 0.0053645837 0.0021634502 0.0051485853 -16.613427 0 1367600 -16.613427 -16.613427 -0.0035683538 -0.0034458557 -0.0058344413 -0.0014247642 -16.613427 0 1367700 -16.613427 -16.613427 -0.00054407731 -0.0002220999 -0.00067511441 -0.00073501762 -16.613427 0 1367800 -16.613427 -16.613427 2.2349412e-06 1.6316325e-06 2.1854015e-06 2.8877897e-06 -16.613427 0 1367900 -16.613427 -16.613427 -6.1390015e-08 2.021542e-07 -1.1708584e-07 -2.6923841e-07 -16.613427 0 1368000 -16.613427 -16.613427 4.8407316e-10 2.7043252e-10 6.8765258e-10 4.9413438e-10 -16.613427 0 1368019 -16.613427 -16.613427 -7.9955961e-10 -1.5443353e-09 -8.3742502e-10 -1.691849e-11 -16.613427 0 Loop time of 1.85079 on 1 procs for 1040 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 = -16.6132340395 -16.6134265208 -16.6134265208 Force two-norm initial, final = 0.0713023 1.13966e-12 Force max component initial, final = 0.0676097 9.13111e-13 Final line search alpha, max atom move = 1 9.13111e-13 Iterations, force evaluations = 1040 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5521 | 1.5521 | 1.5521 | 0.0 | 83.86 Neigh | 0.029937 | 0.029937 | 0.029937 | 0.0 | 1.62 Comm | 0.059784 | 0.059784 | 0.059784 | 0.0 | 3.23 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.02 Modify | 0.0010402 | 0.0010402 | 0.0010402 | 0.0 | 0.06 Other | | 0.2077 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63026 ave 63026 max 63026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63026 Ave neighs/atom = 543.328 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 : 1368019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368019 -16.618287 -16.618287 -45.345716 10.847422 0.18046767 -147.06504 -16.618287 0 1368100 -16.618609 -16.618609 1.3383718 1.0010497 0.70852818 2.3055374 -16.618609 0 1368200 -16.618612 -16.618612 0.64004445 0.76680306 1.236689 -0.08335871 -16.618612 0 1368300 -16.618612 -16.618612 0.14517251 0.11706329 0.35760297 -0.039148729 -16.618612 0 1368400 -16.618612 -16.618612 0.0048743485 0.0039145529 0.017301214 -0.0065927217 -16.618612 0 1368500 -16.618612 -16.618612 -0.0023390054 -0.00028009692 -0.00026867513 -0.0064682442 -16.618612 0 1368539 -16.618612 -16.618612 -0.0017560111 -4.2369357e-05 -0.0026923944 -0.0025332695 -16.618612 0 Loop time of 0.957041 on 1 procs for 520 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 = -16.618286664 -16.6186121527 -16.6186121527 Force two-norm initial, final = 0.0917301 2.37868e-06 Force max component initial, final = 0.086956 1.59151e-06 Final line search alpha, max atom move = 1 1.59151e-06 Iterations, force evaluations = 520 1039 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79153 | 0.79153 | 0.79153 | 0.0 | 82.71 Neigh | 0.020698 | 0.020698 | 0.020698 | 0.0 | 2.16 Comm | 0.040436 | 0.040436 | 0.040436 | 0.0 | 4.23 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.05 Other | | 0.1037 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63010 ave 63010 max 63010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63010 Ave neighs/atom = 543.19 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 : 1368539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368539 -16.624636 -16.624636 -55.447713 12.505599 0.12830733 -178.97704 -16.624636 0 1368600 -16.625125 -16.625125 3.6045397 0.45361553 5.484885 4.8751186 -16.625125 0 1368700 -16.62513 -16.62513 -0.15036543 -0.0014360153 -1.2855971 0.8359368 -16.62513 0 1368800 -16.62513 -16.62513 -0.0030454466 -0.26720775 0.0426667 0.21540471 -16.62513 0 1368900 -16.62513 -16.62513 0.00084747882 -0.001460082 -0.016834268 0.020836786 -16.62513 0 1369000 -16.62513 -16.62513 -0.0092971254 -0.0044902995 -0.0082639697 -0.015137107 -16.62513 0 1369100 -16.62513 -16.62513 -4.296965e-05 -4.0830195e-05 -3.6379703e-05 -5.1699052e-05 -16.62513 0 1369200 -16.62513 -16.62513 -3.1392342e-06 -4.4367974e-06 -6.7723304e-06 1.7914252e-06 -16.62513 0 1369245 -16.62513 -16.62513 -3.9067398e-10 1.3981024e-08 -1.1137709e-08 -4.0153365e-09 -16.62513 0 Loop time of 1.13078 on 1 procs for 706 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.624635929 -16.6251304552 -16.6251304552 Force two-norm initial, final = 0.111682 3.31976e-10 Force max component initial, final = 0.105792 8.2211e-11 Final line search alpha, max atom move = 0.5 4.11055e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9385 | 0.9385 | 0.9385 | 0.0 | 83.00 Neigh | 0.031425 | 0.031425 | 0.031425 | 0.0 | 2.78 Comm | 0.050503 | 0.050503 | 0.050503 | 0.0 | 4.47 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.06 Other | | 0.1095 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62917 ave 62917 max 62917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62917 Ave neighs/atom = 542.388 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 : 1369245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369245 -16.632367 -16.632367 -66.126913 12.10423 0.37833029 -210.8633 -16.632367 0 1369300 -16.633051 -16.633051 -4.3600489 -7.049313 -1.6604357 -4.3703979 -16.633051 0 1369400 -16.633066 -16.633066 0.22419008 1.8797685 -1.9308911 0.72369283 -16.633066 0 1369500 -16.633068 -16.633068 -0.82931528 -1.2855199 -0.18277394 -1.019652 -16.633068 0 1369600 -16.633068 -16.633068 0.081059006 0.13861344 0.13781801 -0.033254431 -16.633068 0 1369700 -16.633068 -16.633068 -0.0076310921 -0.011029848 -0.004108422 -0.0077550063 -16.633068 0 1369800 -16.633068 -16.633068 -0.00016260903 3.7750635e-05 -7.0578862e-05 -0.00045499886 -16.633068 0 1369900 -16.633068 -16.633068 -1.3338087e-06 1.4209182e-05 -7.8264318e-07 -1.7427965e-05 -16.633068 0 1369944 -16.633068 -16.633068 1.4930569e-06 1.5823448e-06 1.9398216e-06 9.5700446e-07 -16.633068 0 Loop time of 1.00511 on 1 procs for 699 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 = -16.6323665814 -16.6330683341 -16.6330683341 Force two-norm initial, final = 0.131551 1.59548e-09 Force max component initial, final = 0.124593 1.14573e-09 Final line search alpha, max atom move = 1 1.14573e-09 Iterations, force evaluations = 699 1397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84238 | 0.84238 | 0.84238 | 0.0 | 83.81 Neigh | 0.018889 | 0.018889 | 0.018889 | 0.0 | 1.88 Comm | 0.037812 | 0.037812 | 0.037812 | 0.0 | 3.76 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.07 Other | | 0.1052 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62901 ave 62901 max 62901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62901 Ave neighs/atom = 542.25 Neighbor list builds = 19 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369944 -16.64154 -16.64154 -77.654196 8.9686143 0.20058072 -242.13178 -16.64154 0 1370000 -16.642454 -16.642454 -2.6430975 -4.8190698 -13.065425 9.9552022 -16.642454 0 1370100 -16.642485 -16.642485 -0.71724541 -1.4267961 -0.9291615 0.20422136 -16.642485 0 1370200 -16.642485 -16.642485 -0.054966098 -0.042674024 0.20782568 -0.33004996 -16.642485 0 1370300 -16.642485 -16.642485 0.018967826 0.03308049 0.022727479 0.0010955096 -16.642485 0 1370400 -16.642485 -16.642485 0.0010499098 -0.00044358281 0.00066910564 0.0029242065 -16.642485 0 1370500 -16.642485 -16.642485 1.712819e-05 1.6453232e-05 2.0641754e-05 1.4289585e-05 -16.642485 0 1370600 -16.642485 -16.642485 2.0406542e-08 -7.8339634e-09 5.0886521e-08 1.8167067e-08 -16.642485 0 1370674 -16.642485 -16.642485 4.2461872e-10 4.0501762e-10 5.4778014e-10 3.210584e-10 -16.642485 0 Loop time of 1.0771 on 1 procs for 730 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6415401357 -16.6424852769 -16.6424852769 Force two-norm initial, final = 0.150996 5.23879e-13 Force max component initial, final = 0.143005 3.23378e-13 Final line search alpha, max atom move = 1 3.23378e-13 Iterations, force evaluations = 730 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90024 | 0.90024 | 0.90024 | 0.0 | 83.58 Neigh | 0.020735 | 0.020735 | 0.020735 | 0.0 | 1.93 Comm | 0.040859 | 0.040859 | 0.040859 | 0.0 | 3.79 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.07 Other | | 0.1144 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62925 ave 62925 max 62925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62925 Ave neighs/atom = 542.457 Neighbor list builds = 21 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 : 1370674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370674 -16.652203 -16.652203 -89.118673 4.8276922 0.78692337 -272.97063 -16.652203 0 1370700 -16.65331 -16.65331 2.5953868 4.3326786 7.8619211 -4.4084393 -16.65331 0 1370800 -16.653417 -16.653417 -0.62083676 0.53206998 -0.3885354 -2.0060448 -16.653417 0 1370900 -16.653418 -16.653418 1.3306951 1.2778464 -0.16129273 2.8755315 -16.653418 0 1371000 -16.653419 -16.653419 -1.2558825 -0.88907897 -1.5116553 -1.3669134 -16.653419 0 1371100 -16.653419 -16.653419 -0.0029213813 0.002961346 -0.0070537695 -0.0046717205 -16.653419 0 1371200 -16.653419 -16.653419 -0.0036684424 -0.0030940757 -0.0044014361 -0.0035098154 -16.653419 0 1371300 -16.653419 -16.653419 -2.1830021e-06 -2.8322747e-06 -1.334892e-05 9.6321882e-06 -16.653419 0 1371400 -16.653419 -16.653419 7.0083522e-08 1.4428743e-07 1.0134872e-07 -3.5385587e-08 -16.653419 0 1371487 -16.653419 -16.653419 -1.0160164e-07 -1.274981e-07 1.5185249e-08 -1.9249209e-07 -16.653419 0 Loop time of 1.13916 on 1 procs for 813 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6522034626 -16.6534190588 -16.6534190588 Force two-norm initial, final = 0.170145 1.37649e-10 Force max component initial, final = 0.161137 1.13632e-10 Final line search alpha, max atom move = 1 1.13632e-10 Iterations, force evaluations = 813 1625 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95577 | 0.95577 | 0.95577 | 0.0 | 83.90 Neigh | 0.018294 | 0.018294 | 0.018294 | 0.0 | 1.61 Comm | 0.043668 | 0.043668 | 0.043668 | 0.0 | 3.83 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.07 Other | | 0.1204 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 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 : 1371487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371487 -16.664326 -16.664326 -98.318711 -2.1361251 2.7708376 -295.59084 -16.664326 0 1371500 -16.665548 -16.665548 -73.210033 -157.96326 -55.409916 -6.2569264 -16.665548 0 1371600 -16.665799 -16.665799 4.7703692 14.403418 -0.48224329 0.38993315 -16.665799 0 1371700 -16.665802 -16.665802 0.040647354 -0.030275142 0.12772366 0.024493541 -16.665802 0 1371800 -16.665802 -16.665802 0.097887947 0.038870072 0.091504608 0.16328916 -16.665802 0 1371900 -16.665802 -16.665802 0.0051690062 0.0092704684 0.0046270405 0.0016095098 -16.665802 0 1372000 -16.665802 -16.665802 9.3209304e-05 -9.486742e-05 0.00026007924 0.00011441609 -16.665802 0 1372029 -16.665802 -16.665802 -0.0004817198 -0.00058450268 -0.00079873362 -6.192309e-05 -16.665802 0 Loop time of 0.819808 on 1 procs for 542 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6643261668 -16.6658022955 -16.6658022955 Force two-norm initial, final = 0.184532 5.87363e-07 Force max component initial, final = 0.174389 4.70968e-07 Final line search alpha, max atom move = 1 4.70968e-07 Iterations, force evaluations = 542 1083 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6603 | 0.6603 | 0.6603 | 0.0 | 80.54 Neigh | 0.039565 | 0.039565 | 0.039565 | 0.0 | 4.83 Comm | 0.032402 | 0.032402 | 0.032402 | 0.0 | 3.95 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.07 Other | | 0.08687 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 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 : 1372029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372029 -16.677705 -16.677705 -104.78089 -9.8041228 7.2283391 -311.76689 -16.677705 0 1372100 -16.67937 -16.67937 -14.23609 -8.3639333 -16.037007 -18.307331 -16.67937 0 1372200 -16.679392 -16.679392 0.0366099 0.11979928 -0.1174234 0.10745382 -16.679392 0 1372300 -16.679392 -16.679392 0.0028485948 -0.00031207307 0.0015452235 0.007312634 -16.679392 0 1372346 -16.679392 -16.679392 0.0024349054 -0.0064029837 0.0039413682 0.0097663317 -16.679392 0 Loop time of 0.503648 on 1 procs for 317 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 = -16.6777053726 -16.6793918513 -16.6793918513 Force two-norm initial, final = 0.195009 7.50534e-06 Force max component initial, final = 0.183819 5.75864e-06 Final line search alpha, max atom move = 1 5.75864e-06 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39684 | 0.39684 | 0.39684 | 0.0 | 78.79 Neigh | 0.033959 | 0.033959 | 0.033959 | 0.0 | 6.74 Comm | 0.020009 | 0.020009 | 0.020009 | 0.0 | 3.97 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.06 Other | | 0.0524 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63114 ave 63114 max 63114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63114 Ave neighs/atom = 544.086 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372346 -16.691856 -16.691856 -108.22301 -21.975058 13.178703 -315.87267 -16.691856 0 1372400 -16.693581 -16.693581 -6.1840855 -8.676251 -5.4315509 -4.4444545 -16.693581 0 1372500 -16.69363 -16.69363 0.18360513 -0.5227512 1.0806912 -0.0071245991 -16.69363 0 1372600 -16.69363 -16.69363 -0.014987139 -0.057769542 -0.0017681883 0.014576313 -16.69363 0 1372700 -16.69363 -16.69363 -9.3256618e-05 -0.0003205147 0.00027002812 -0.00022928327 -16.69363 0 1372793 -16.69363 -16.69363 0.0049830536 0.0058886968 0.0060845637 0.0029759003 -16.69363 0 Loop time of 0.65989 on 1 procs for 447 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.6918562815 -16.6936303133 -16.6936303133 Force two-norm initial, final = 0.198289 5.8369e-06 Force max component initial, final = 0.186122 3.58302e-06 Final line search alpha, max atom move = 1 3.58302e-06 Iterations, force evaluations = 447 893 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53502 | 0.53502 | 0.53502 | 0.0 | 81.08 Neigh | 0.029725 | 0.029725 | 0.029725 | 0.0 | 4.50 Comm | 0.025944 | 0.025944 | 0.025944 | 0.0 | 3.93 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.07 Other | | 0.06866 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 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 : 1372793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372793 -16.705908 -16.705908 -105.21337 -37.109639 22.323889 -300.85436 -16.705908 0 1372800 -16.707016 -16.707016 20.735931 7.1783522 30.568016 24.461425 -16.707016 0 1372900 -16.707545 -16.707545 0.4443954 1.263454 0.94126603 -0.87153378 -16.707545 0 1373000 -16.707548 -16.707548 0.024704705 0.15094829 -0.12243356 0.045599382 -16.707548 0 1373100 -16.707548 -16.707548 0.00039141293 -0.0092218656 0.016775692 -0.0063795878 -16.707548 0 1373200 -16.707548 -16.707548 -0.00046790611 -6.0344259e-05 -0.00038082344 -0.00096255063 -16.707548 0 1373300 -16.707548 -16.707548 -0.00011668127 -0.0002427629 0.00011270109 -0.000219982 -16.707548 0 1373400 -16.707548 -16.707548 -5.4853105e-06 6.5897049e-06 1.716232e-07 -2.3217259e-05 -16.707548 0 1373500 -16.707548 -16.707548 1.8857518e-07 5.9933278e-08 4.9999276e-08 4.5579297e-07 -16.707548 0 1373600 -16.707548 -16.707548 1.5030893e-07 3.2002084e-07 4.4534127e-08 8.6371821e-08 -16.707548 0 1373700 -16.707548 -16.707548 3.3870895e-08 4.2316269e-08 5.2297584e-08 6.9988328e-09 -16.707548 0 1373800 -16.707548 -16.707548 -2.3701342e-08 -2.9693316e-08 -1.2925379e-08 -2.848533e-08 -16.707548 0 1373900 -16.707548 -16.707548 -9.0607298e-10 -9.0309263e-10 -3.7998889e-10 -1.4351374e-09 -16.707548 0 1373920 -16.707548 -16.707548 3.0690407e-10 1.0638067e-09 -9.3419216e-10 7.9109766e-10 -16.707548 0 Loop time of 1.60016 on 1 procs for 1127 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7059079072 -16.707547709 -16.707547709 Force two-norm initial, final = 0.190311 1.62811e-12 Force max component initial, final = 0.177159 6.26005e-13 Final line search alpha, max atom move = 1 6.26005e-13 Iterations, force evaluations = 1127 2251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3352 | 1.3352 | 1.3352 | 0.0 | 83.44 Neigh | 0.031657 | 0.031657 | 0.031657 | 0.0 | 1.98 Comm | 0.06175 | 0.06175 | 0.06175 | 0.0 | 3.86 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.02 Modify | 0.0010743 | 0.0010743 | 0.0010743 | 0.0 | 0.07 Other | | 0.1702 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 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 : 1373920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373920 -16.718467 -16.718467 -94.353181 -54.429315 34.86546 -263.49569 -16.718467 0 1374000 -16.719689 -16.719689 -11.46894 -2.2735916 -26.619284 -5.5139455 -16.719689 0 1374100 -16.719701 -16.719701 0.58988012 0.42977029 0.72483384 0.61503623 -16.719701 0 1374200 -16.719701 -16.719701 0.012319732 -0.038864449 0.81500381 -0.73918017 -16.719701 0 1374300 -16.719701 -16.719701 7.8182921e-05 0.00013062078 0.0014033675 -0.0012994395 -16.719701 0 1374383 -16.719701 -16.719701 0.00033189365 0.0010445886 0.00062916172 -0.00067806939 -16.719701 0 Loop time of 0.665459 on 1 procs for 463 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7184665565 -16.7197013415 -16.7197013415 Force two-norm initial, final = 0.169442 8.24952e-07 Force max component initial, final = 0.15507 6.1444e-07 Final line search alpha, max atom move = 1 6.1444e-07 Iterations, force evaluations = 463 925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5417 | 0.5417 | 0.5417 | 0.0 | 81.40 Neigh | 0.029511 | 0.029511 | 0.029511 | 0.0 | 4.43 Comm | 0.025951 | 0.025951 | 0.025951 | 0.0 | 3.90 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.07 Other | | 0.06776 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 Neighbor list builds = 26 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 : 1374383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374383 -16.727849 -16.727849 -71.120181 -74.297906 51.033714 -190.09635 -16.727849 0 1374400 -16.728374 -16.728374 14.512557 -8.31218 26.188921 25.66093 -16.728374 0 1374500 -16.728489 -16.728489 0.088729815 0.58188861 1.6835932 -1.9992923 -16.728489 0 1374600 -16.728493 -16.728493 0.01821815 0.0023249147 0.0019290694 0.050400466 -16.728493 0 1374700 -16.728493 -16.728493 4.5826579e-05 -4.5353349e-05 0.00014979265 3.3040436e-05 -16.728493 0 1374738 -16.728493 -16.728493 -4.4287576e-07 9.9790569e-06 2.2304563e-05 -3.3612247e-05 -16.728493 0 Loop time of 0.535472 on 1 procs for 355 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 = -16.72784884 -16.7284925491 -16.7284925491 Force two-norm initial, final = 0.130599 8.12656e-08 Force max component initial, final = 0.111819 2.12068e-08 Final line search alpha, max atom move = 0.5 1.06034e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43197 | 0.43197 | 0.43197 | 0.0 | 80.67 Neigh | 0.02722 | 0.02722 | 0.02722 | 0.0 | 5.08 Comm | 0.020831 | 0.020831 | 0.020831 | 0.0 | 3.89 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.06 Other | | 0.05501 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 1374738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374738 -16.732658 -16.732658 -34.711392 -78.89789 68.381897 -93.618181 -16.732658 0 1374800 -16.732819 -16.732819 -1.2466217 -1.6740451 -0.97428444 -1.0915356 -16.732819 0 1374900 -16.732821 -16.732821 -0.011086125 -0.0055131566 -0.021177043 -0.006568177 -16.732821 0 1375000 -16.732821 -16.732821 0.0018165397 0.0021675729 0.0020437225 0.0012383237 -16.732821 0 1375100 -16.732821 -16.732821 -2.8703285e-07 -1.2720264e-05 -1.1096527e-05 2.2955692e-05 -16.732821 0 1375200 -16.732821 -16.732821 3.5076953e-05 -7.2266453e-06 0.00013435659 -2.1899086e-05 -16.732821 0 1375300 -16.732821 -16.732821 -6.6688584e-07 -6.4384596e-07 -6.0094925e-07 -7.5586231e-07 -16.732821 0 1375400 -16.732821 -16.732821 3.3338541e-08 7.5939244e-08 1.4524894e-07 -1.2117256e-07 -16.732821 0 1375431 -16.732821 -16.732821 -3.9595807e-09 2.9143816e-09 -4.6213969e-09 -1.0171727e-08 -16.732821 0 Loop time of 0.966166 on 1 procs for 693 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 = -16.7326577952 -16.7328212728 -16.7328212728 Force two-norm initial, final = 0.085092 1.49801e-11 Force max component initial, final = 0.0550494 5.98152e-12 Final line search alpha, max atom move = 1 5.98152e-12 Iterations, force evaluations = 693 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81917 | 0.81917 | 0.81917 | 0.0 | 84.79 Neigh | 0.0059099 | 0.0059099 | 0.0059099 | 0.0 | 0.61 Comm | 0.036677 | 0.036677 | 0.036677 | 0.0 | 3.80 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.07 Other | | 0.1036 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1375431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375431 -16.732708 -16.732708 0.96466918 -80.493022 80.911947 2.4750831 -16.732708 0 1375500 -16.732721 -16.732721 -0.0011688515 -0.0033805146 0.00048729589 -0.00061333588 -16.732721 0 1375600 -16.732721 -16.732721 -1.191773e-06 -7.5361955e-07 -4.0967951e-07 -2.4120199e-06 -16.732721 0 1375700 -16.732721 -16.732721 -3.1757157e-09 -7.543282e-09 1.6694502e-09 -3.6533152e-09 -16.732721 0 1375759 -16.732721 -16.732721 2.8204226e-09 -1.3351827e-09 2.1133978e-09 7.6830526e-09 -16.732721 0 Loop time of 0.473986 on 1 procs for 328 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7327081769 -16.7327212842 -16.7327212842 Force two-norm initial, final = 0.0671189 5.13151e-12 Force max component initial, final = 0.0475704 4.51708e-12 Final line search alpha, max atom move = 1 4.51708e-12 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40483 | 0.40483 | 0.40483 | 0.0 | 85.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017694 | 0.017694 | 0.017694 | 0.0 | 3.73 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.06 Other | | 0.05108 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:49:38 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.19061 3.19061 3.19061 Created orthogonal box = (0 0 0) to (3.90769 2.25611 106.842) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.21025 4.51221 5.52631 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.2675 ghost atom cutoff = 10.2675 binsize = 5.13377, bins = 1 1 21 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) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -16.413586 -16.413586 2511.6552 -198.23367 -198.23367 7931.4329 -16.413586 0 100 -16.667302 -16.667302 14.9952 14.47683 13.852763 16.656007 -16.667302 0 200 -16.668532 -16.668532 30.999263 9.6007395 64.320746 19.076302 -16.668532 0 300 -16.668828 -16.668828 2.5303587 1.602013 4.3990256 1.5900375 -16.668828 0 400 -16.668833 -16.668833 0.0042835732 -0.0048105305 0.096470028 -0.078808778 -16.668833 0 500 -16.710846 -16.710846 46.083318 -20.569713 63.329841 95.489827 -16.710846 0 600 -16.719705 -16.719705 -44.458993 -5.6307223 -97.770866 -29.97539 -16.719705 0 700 -16.725781 -16.725781 -6.1893866 -5.3074344 0.065203466 -13.325929 -16.725781 0 800 -16.727566 -16.727566 -4.8027325 -1.118271 -4.7396497 -8.5502769 -16.727566 0 900 -16.728203 -16.728203 -27.625123 -37.718592 8.5322795 -53.689058 -16.728203 0 1000 -16.7291 -16.7291 1.3684221 6.3514014 2.7787093 -5.0248445 -16.7291 0 1100 -16.729239 -16.729239 -27.023956 -10.273651 -31.889806 -38.908412 -16.729239 0 1200 -16.729339 -16.729339 0.069278097 -11.019901 10.686774 0.54096212 -16.729339 0 1300 -16.729404 -16.729404 0.80271922 0.64392067 -0.16594944 1.9301864 -16.729404 0 1400 -16.729447 -16.729447 -5.2342129 -2.4649738 -2.4484776 -10.789187 -16.729447 0 1500 -16.729482 -16.729482 -0.55243427 6.333352 -7.00056 -0.99009482 -16.729482 0 1600 -16.729495 -16.729495 -1.4707364 -1.9078553 -1.5927255 -0.91162841 -16.729495 0 1700 -16.729497 -16.729497 0.011696192 0.031708641 0.1447685 -0.14138857 -16.729497 0 1800 -16.729497 -16.729497 -0.018070365 -0.0084224972 -0.02357749 -0.022211107 -16.729497 0 1900 -16.729497 -16.729497 -0.012432908 -0.015516329 -0.017514429 -0.0042679676 -16.729497 0 2000 -16.729497 -16.729497 0.0014588989 0.0016897206 0.0017757657 0.00091121053 -16.729497 0 2100 -16.729497 -16.729497 -0.00096437717 -0.0016072961 -0.00040004643 -0.00088578896 -16.729497 0 2189 -16.729497 -16.729497 5.9666155e-05 -9.627764e-05 0.00019360455 8.1671558e-05 -16.729497 0 Loop time of 3.4837 on 1 procs for 2189 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.4135858321 -16.7294974085 -16.7294974085 Force two-norm initial, final = 5.30731 1.36404e-07 Force max component initial, final = 4.66297 1.13583e-07 Final line search alpha, max atom move = 1 1.13583e-07 Iterations, force evaluations = 2189 4371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6118 | 2.6118 | 2.6118 | 0.0 | 74.97 Neigh | 0.39005 | 0.39005 | 0.39005 | 0.0 | 11.20 Comm | 0.14343 | 0.14343 | 0.14343 | 0.0 | 4.12 Output | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.338 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8924 ave 8924 max 8924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 Neighbor list builds = 370 Dangerous builds = 175 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2189 -16.411724 -16.411724 2498.8581 521.20307 -896.71454 7872.0857 -16.411724 0 2200 -16.635671 -16.635671 -254.04878 -376.46134 87.13616 -472.82117 -16.635671 0 2300 -16.662317 -16.662317 -20.107009 4.9347613 -45.641591 -19.614198 -16.662317 0 2400 -16.663825 -16.663825 -32.683211 4.7332215 -124.69071 21.907856 -16.663825 0 2500 -16.713412 -16.713412 59.932717 50.340461 26.231159 103.22653 -16.713412 0 2600 -16.725433 -16.725433 -58.831099 -29.936047 -84.343248 -62.214002 -16.725433 0 2700 -16.728205 -16.728205 3.9001667 11.11292 3.6879795 -3.1003993 -16.728205 0 2800 -16.729261 -16.729261 15.463194 45.94491 -29.503834 29.948506 -16.729261 0 2900 -16.73269 -16.73269 1.6992501 -2.1144493 7.2144204 -0.002220928 -16.73269 0 3000 -16.732863 -16.732863 -9.7282818 -22.449359 -13.337313 6.6018268 -16.732863 0 3100 -16.733005 -16.733005 3.5504342 6.9256433 2.850691 0.87496842 -16.733005 0 3200 -16.733075 -16.733075 1.2937598 0.15513466 2.6141349 1.1120098 -16.733075 0 3300 -16.733176 -16.733176 -1.290723 -4.2307434 -0.92864959 1.287224 -16.733176 0 3400 -16.733246 -16.733246 -0.16208025 -0.95132472 0.5005736 -0.035489651 -16.733246 0 3500 -16.733261 -16.733261 1.050314 1.5321776 0.35180831 1.2669562 -16.733261 0 3600 -16.733275 -16.733275 -0.10621511 -0.15727531 -0.064418775 -0.096951246 -16.733275 0 3700 -16.733276 -16.733276 -0.033261455 -0.018403434 0.014639995 -0.096020928 -16.733276 0 3800 -16.733276 -16.733276 -0.0037642789 -0.012753304 -0.00099484704 0.0024553146 -16.733276 0 3900 -16.733276 -16.733276 -0.0002641804 -0.001568437 0.0012916593 -0.00051576348 -16.733276 0 3974 -16.733276 -16.733276 -4.5759323e-06 -4.6294216e-05 2.8076353e-05 4.4900664e-06 -16.733276 0 Loop time of 3.84528 on 1 procs for 1785 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.4117239292 -16.7332763592 -16.7332763592 Force two-norm initial, final = 5.2928 2.3138e-07 Force max component initial, final = 4.62872 5.16327e-08 Final line search alpha, max atom move = 0.5 2.58164e-08 Iterations, force evaluations = 1785 3564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9574 | 2.9574 | 2.9574 | 0.0 | 76.91 Neigh | 0.35597 | 0.35597 | 0.35597 | 0.0 | 9.26 Comm | 0.16255 | 0.16255 | 0.16255 | 0.0 | 4.23 Output | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3688 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 Neighbor list builds = 308 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 : 3974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3974 -16.733222 -16.733222 0.44959192 -13.221585 13.376309 1.1940514 -16.733222 0 4000 -16.733223 -16.733223 -2.2325397e-05 -0.022754847 -0.021339957 0.044027828 -16.733223 0 4100 -16.733223 -16.733223 0.0016727907 0.00048274313 0.0080633494 -0.0035277206 -16.733223 0 4200 -16.733223 -16.733223 7.3112081e-07 9.6283887e-07 9.2330757e-09 1.2212905e-06 -16.733223 0 4300 -16.733223 -16.733223 1.2268558e-07 -5.2953026e-09 3.013889e-07 7.1963152e-08 -16.733223 0 4326 -16.733223 -16.733223 -4.2594228e-09 3.9938097e-09 -7.169854e-09 -9.6022242e-09 -16.733223 0 Loop time of 0.603621 on 1 procs for 352 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7332224534 -16.7332228309 -16.7332228309 Force two-norm initial, final = 0.011083 1.48657e-11 Force max component initial, final = 0.00786419 5.64533e-12 Final line search alpha, max atom move = 1 5.64533e-12 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51758 | 0.51758 | 0.51758 | 0.0 | 85.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021727 | 0.021727 | 0.021727 | 0.0 | 3.60 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.06 Other | | 0.06383 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 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 : 4326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4326 -16.733065 -16.733065 1.3132894 -13.066848 13.521842 3.4848743 -16.733065 0 4400 -16.733066 -16.733066 0.0073018 -0.0013789015 0.057743759 -0.034459457 -16.733066 0 4500 -16.733066 -16.733066 0.0032426788 0.0094589472 -0.0043998518 0.0046689409 -16.733066 0 4600 -16.733066 -16.733066 4.0402875e-05 5.9506188e-05 1.9310903e-05 4.2391534e-05 -16.733066 0 4604 -16.733066 -16.733066 9.9007861e-06 -9.034747e-06 -1.1700867e-05 5.0437973e-05 -16.733066 0 Loop time of 0.4587 on 1 procs for 278 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7330654 -16.7330659554 -16.7330659554 Force two-norm initial, final = 0.0112708 3.55458e-08 Force max component initial, final = 0.00794976 2.96534e-08 Final line search alpha, max atom move = 1 2.96534e-08 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3888 | 0.3888 | 0.3888 | 0.0 | 84.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017436 | 0.017436 | 0.017436 | 0.0 | 3.80 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.07 Other | | 0.05207 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 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 : 4604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4604 -16.732811 -16.732811 2.1303369 -12.88635 13.630844 5.6465174 -16.732811 0 4700 -16.732812 -16.732812 0.16172137 0.23566304 0.16645984 0.083041229 -16.732812 0 4800 -16.732812 -16.732812 0.0027611427 -0.0077539246 -0.0022869236 0.018324276 -16.732812 0 4900 -16.732812 -16.732812 -9.5470267e-05 8.1589705e-05 -0.00011383452 -0.00025416598 -16.732812 0 4905 -16.732812 -16.732812 0.00017795922 -7.1914841e-05 0.00053346154 7.2330969e-05 -16.732812 0 Loop time of 0.705516 on 1 procs for 301 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 = -16.7328107529 -16.732811634 -16.732811634 Force two-norm initial, final = 0.0115872 3.42796e-07 Force max component initial, final = 0.00801389 3.13624e-07 Final line search alpha, max atom move = 1 3.13624e-07 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62497 | 0.62497 | 0.62497 | 0.0 | 88.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019729 | 0.019729 | 0.019729 | 0.0 | 2.80 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.05 Other | | 0.06038 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 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 : 4905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4905 -16.732465 -16.732465 2.8975424 -12.682698 13.704021 7.6713037 -16.732465 0 5000 -16.732466 -16.732466 0.037619844 -0.029315697 0.060393671 0.081781558 -16.732466 0 5100 -16.732466 -16.732466 0.0033276245 -0.0039911336 0.015527496 -0.0015534893 -16.732466 0 5200 -16.732466 -16.732466 -5.8425547e-05 -6.5568485e-05 -5.2749268e-05 -5.6958888e-05 -16.732466 0 5260 -16.732466 -16.732466 4.3089935e-09 7.4175804e-08 -1.0975424e-07 4.850542e-08 -16.732466 0 Loop time of 0.674491 on 1 procs for 355 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 = -16.7324648249 -16.7324661487 -16.7324661487 Force two-norm initial, final = 0.0119937 2.26046e-09 Force max component initial, final = 0.00805699 4.87337e-10 Final line search alpha, max atom move = 0.5 2.43669e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57518 | 0.57518 | 0.57518 | 0.0 | 85.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034012 | 0.034012 | 0.034012 | 0.0 | 5.04 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.06 Other | | 0.06482 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 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 : 5260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5260 -16.732034 -16.732034 3.6118437 -12.458318 13.740298 9.5535512 -16.732034 0 5300 -16.732036 -16.732036 -0.20050253 0.032371702 -0.070959747 -0.56291955 -16.732036 0 5400 -16.732036 -16.732036 0.023582708 0.04706915 -0.041569928 0.065248903 -16.732036 0 5500 -16.732036 -16.732036 -0.0011401522 -0.0074600083 0.017457712 -0.01341816 -16.732036 0 5600 -16.732036 -16.732036 6.1416045e-05 -0.00016993994 -0.00042764644 0.00078183451 -16.732036 0 5676 -16.732036 -16.732036 -0.00024259108 9.5460188e-05 -0.00075384643 -6.9386999e-05 -16.732036 0 Loop time of 0.742835 on 1 procs for 416 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 = -16.7320342081 -16.7320360618 -16.7320360618 Force two-norm initial, final = 0.0124539 4.51438e-07 Force max component initial, final = 0.00807842 4.43203e-07 Final line search alpha, max atom move = 1 4.43203e-07 Iterations, force evaluations = 416 831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64375 | 0.64375 | 0.64375 | 0.0 | 86.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024872 | 0.024872 | 0.024872 | 0.0 | 3.35 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.06 Other | | 0.07367 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 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 : 5676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5676 -16.731526 -16.731526 4.2717205 -12.215867 13.741409 11.289619 -16.731526 0 5700 -16.731528 -16.731528 -0.15770749 -0.23006641 -0.056094101 -0.18696198 -16.731528 0 5800 -16.731528 -16.731528 0.0032059312 0.049596167 -0.036431657 -0.0035467162 -16.731528 0 5900 -16.731528 -16.731528 3.0960893e-05 0.00028320387 -0.00014305818 -4.726301e-05 -16.731528 0 6000 -16.731528 -16.731528 -5.1525899e-06 5.4218981e-06 -1.3660022e-05 -7.2196459e-06 -16.731528 0 6100 -16.731528 -16.731528 4.41203e-06 -1.4828162e-06 8.7437276e-06 5.9751785e-06 -16.731528 0 6200 -16.731528 -16.731528 1.473203e-07 1.1523628e-07 5.7704175e-08 2.6902046e-07 -16.731528 0 6279 -16.731528 -16.731528 1.5175912e-10 -3.7212501e-10 3.1102643e-10 5.1637594e-10 -16.731528 0 Loop time of 1.41308 on 1 procs for 603 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 = -16.7315256785 -16.7315281206 -16.7315281206 Force two-norm initial, final = 0.0129378 7.91106e-13 Force max component initial, final = 0.0080792 3.03599e-13 Final line search alpha, max atom move = 1 3.03599e-13 Iterations, force evaluations = 603 1205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1945 | 1.1945 | 1.1945 | 0.0 | 84.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067643 | 0.067643 | 0.067643 | 0.0 | 4.79 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.05 Other | | 0.1501 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 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 : 6279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6279 -16.730946 -16.730946 4.8766398 -11.958019 13.710261 12.877677 -16.730946 0 6300 -16.730949 -16.730949 0.32352659 0.038735984 0.55591338 0.37593039 -16.730949 0 6400 -16.730949 -16.730949 0.0046445711 0.012959445 0.034905441 -0.033931172 -16.730949 0 6500 -16.730949 -16.730949 -4.1869662e-06 5.5900171e-06 -3.4498605e-06 -1.4701055e-05 -16.730949 0 6600 -16.730949 -16.730949 -3.3559867e-07 -3.3583883e-07 -2.7664408e-07 -3.9431312e-07 -16.730949 0 6606 -16.730949 -16.730949 -2.0896228e-08 -5.7979254e-08 -4.1875384e-09 -5.2189036e-10 -16.730949 0 Loop time of 0.84311 on 1 procs for 327 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7309461061 -16.7309491686 -16.7309491686 Force two-norm initial, final = 0.0134219 1.18207e-10 Force max component initial, final = 0.00806103 3.40915e-11 Final line search alpha, max atom move = 0.5 1.70457e-11 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74559 | 0.74559 | 0.74559 | 0.0 | 88.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019719 | 0.019719 | 0.019719 | 0.0 | 2.34 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.05 Other | | 0.07728 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 6606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6606 -16.730302 -16.730302 5.425449 -11.686823 13.646013 14.317156 -16.730302 0 6700 -16.730306 -16.730306 -0.2509126 -0.77339408 -0.075844064 0.096500344 -16.730306 0 6800 -16.730306 -16.730306 -0.0057876909 -0.015716805 0.0084128609 -0.010059128 -16.730306 0 6900 -16.730306 -16.730306 0.0084076878 0.010080776 0.010686912 0.0044553754 -16.730306 0 7000 -16.730306 -16.730306 -8.6651079e-06 -8.5821828e-06 -6.5168321e-06 -1.0896309e-05 -16.730306 0 7100 -16.730306 -16.730306 -1.1054876e-06 -1.8571276e-06 -4.1011314e-07 -1.0492221e-06 -16.730306 0 7200 -16.730306 -16.730306 1.547501e-08 2.9696301e-08 1.5161366e-08 1.5673635e-09 -16.730306 0 7240 -16.730306 -16.730306 -3.3540061e-10 -8.6516943e-10 6.9111308e-10 -8.3214549e-10 -16.730306 0 Loop time of 1.11463 on 1 procs for 634 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 = -16.730302373 -16.7303060645 -16.7303060645 Force two-norm initial, final = 0.0138865 8.5342e-13 Force max component initial, final = 0.00841804 5.08726e-13 Final line search alpha, max atom move = 1 5.08726e-13 Iterations, force evaluations = 634 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9639 | 0.9639 | 0.9639 | 0.0 | 86.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038016 | 0.038016 | 0.038016 | 0.0 | 3.41 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.06 Other | | 0.1118 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 7240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7240 -16.729601 -16.729601 5.9185594 -11.404557 13.55103 15.609205 -16.729601 0 7300 -16.729606 -16.729606 0.52365674 -0.31210734 0.44414379 1.4389338 -16.729606 0 7400 -16.729606 -16.729606 0.015024362 -0.01033381 0.0080068616 0.047400033 -16.729606 0 7500 -16.729606 -16.729606 0.0085694894 0.007882907 0.0039992152 0.013826346 -16.729606 0 7600 -16.729606 -16.729606 0.00014463745 0.00014414042 0.00014532483 0.00014444709 -16.729606 0 7700 -16.729606 -16.729606 6.8387992e-07 5.0574916e-07 6.9331458e-07 8.5257603e-07 -16.729606 0 7800 -16.729606 -16.729606 7.7235208e-08 1.6688916e-07 1.4432635e-07 -7.9509882e-08 -16.729606 0 7900 -16.729606 -16.729606 5.261951e-09 4.0497641e-08 2.7189882e-08 -5.190167e-08 -16.729606 0 8000 -16.729606 -16.729606 -1.9725441e-10 4.8962649e-10 -1.1463328e-09 6.4943065e-11 -16.729606 0 8027 -16.729606 -16.729606 -2.5826087e-10 -1.5699286e-10 -1.9539954e-10 -4.223902e-10 -16.729606 0 Loop time of 1.22048 on 1 procs for 787 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 = -16.7296013021 -16.7296056107 -16.7296056107 Force two-norm initial, final = 0.0143179 4.14762e-13 Force max component initial, final = 0.00917794 2.48356e-13 Final line search alpha, max atom move = 1 2.48356e-13 Iterations, force evaluations = 787 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0409 | 1.0409 | 1.0409 | 0.0 | 85.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045504 | 0.045504 | 0.045504 | 0.0 | 3.73 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.07 Other | | 0.133 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 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 : 8027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8027 -16.72885 -16.72885 6.3566601 -11.113238 13.427067 16.756152 -16.72885 0 8100 -16.728854 -16.728854 -0.040089809 0.28486346 -0.30038972 -0.10474317 -16.728854 0 8200 -16.728854 -16.728854 -0.005347999 0.0095394473 -0.01216803 -0.013415414 -16.728854 0 8300 -16.728854 -16.728854 -0.0028600971 -0.0010675557 3.9260955e-05 -0.0075519966 -16.728854 0 8389 -16.728854 -16.728854 8.7987461e-07 -2.5103786e-05 -2.8133778e-05 5.5877188e-05 -16.728854 0 Loop time of 0.595754 on 1 procs for 362 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7288495942 -16.7288544906 -16.7288544906 Force two-norm initial, final = 0.0147063 1.02117e-07 Force max component initial, final = 0.00985257 3.28554e-08 Final line search alpha, max atom move = 0.5 1.64277e-08 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49391 | 0.49391 | 0.49391 | 0.0 | 82.90 Neigh | 0.00249 | 0.00249 | 0.00249 | 0.0 | 0.42 Comm | 0.021478 | 0.021478 | 0.021478 | 0.0 | 3.61 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.06 Other | | 0.07743 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8389 -16.728054 -16.728054 6.7408865 -10.81473 13.275946 17.761444 -16.728054 0 8400 -16.728058 -16.728058 0.15694388 -0.091834859 0.050922538 0.51174396 -16.728058 0 8500 -16.728059 -16.728059 0.015407508 -0.12567823 0.10499991 0.066900843 -16.728059 0 8600 -16.728059 -16.728059 8.0276251e-05 -7.2768952e-05 -0.00060799624 0.00092159394 -16.728059 0 8700 -16.728059 -16.728059 1.4624404e-05 -2.3036452e-05 4.706679e-05 1.9842873e-05 -16.728059 0 8800 -16.728059 -16.728059 1.2250913e-07 6.4268365e-08 -3.8211373e-07 6.8537277e-07 -16.728059 0 8900 -16.728059 -16.728059 4.0023784e-07 3.1162605e-07 2.9702394e-07 5.9206352e-07 -16.728059 0 8924 -16.728059 -16.728059 -3.4015525e-08 2.5781577e-07 -1.3551111e-08 -3.4631123e-07 -16.728059 0 Loop time of 1.03118 on 1 procs for 535 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 = -16.7280537757 -16.7280592168 -16.7280592168 Force two-norm initial, final = 0.0150448 2.91219e-10 Force max component initial, final = 0.010444 2.03634e-10 Final line search alpha, max atom move = 1 2.03634e-10 Iterations, force evaluations = 535 1069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88781 | 0.88781 | 0.88781 | 0.0 | 86.10 Neigh | 0.001982 | 0.001982 | 0.001982 | 0.0 | 0.19 Comm | 0.042079 | 0.042079 | 0.042079 | 0.0 | 4.08 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.06 Other | | 0.09857 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8924 -16.727221 -16.727221 7.5312274 -9.4346472 13.330036 18.698294 -16.727221 0 9000 -16.727227 -16.727227 0.61732565 1.1005546 0.37515199 0.37627038 -16.727227 0 9100 -16.727227 -16.727227 -0.031084031 -3.474257e-05 -0.072281255 -0.020936097 -16.727227 0 9200 -16.727227 -16.727227 -0.0019372145 -0.02517742 -0.011524869 0.030890646 -16.727227 0 9300 -16.727227 -16.727227 0.00038539733 0.0011788286 0.00090944635 -0.00093208294 -16.727227 0 9306 -16.727227 -16.727227 -0.00039615796 0.0011040862 -0.00095187507 -0.001340685 -16.727227 0 Loop time of 0.646065 on 1 procs for 382 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 = -16.7272206633 -16.7272266184 -16.7272266184 Force two-norm initial, final = 0.0151885 1.48663e-06 Force max component initial, final = 0.0109952 7.88359e-07 Final line search alpha, max atom move = 1 7.88359e-07 Iterations, force evaluations = 382 763 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55054 | 0.55054 | 0.55054 | 0.0 | 85.21 Neigh | 0.0027981 | 0.0027981 | 0.0027981 | 0.0 | 0.43 Comm | 0.022175 | 0.022175 | 0.022175 | 0.0 | 3.43 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.06 Other | | 0.07009 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9306 -16.726356 -16.726356 7.3496638 -10.208869 12.895934 19.361926 -16.726356 0 9400 -16.726363 -16.726363 -0.04403225 -0.16171634 -0.081336526 0.11095612 -16.726363 0 9500 -16.726363 -16.726363 0.010554759 0.011854477 0.014171798 0.0056380017 -16.726363 0 9600 -16.726363 -16.726363 0.0013532059 0.0010871017 0.0010915613 0.0018809547 -16.726363 0 9700 -16.726363 -16.726363 -8.5372325e-05 -3.4538042e-05 -0.00011997948 -0.00010159945 -16.726363 0 9800 -16.726363 -16.726363 -1.1892094e-06 -5.6086359e-06 -4.8180927e-06 6.8591005e-06 -16.726363 0 9849 -16.726363 -16.726363 3.5676541e-07 -3.3122504e-07 6.3987823e-07 7.6164304e-07 -16.726363 0 Loop time of 0.907712 on 1 procs for 543 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7263564699 -16.7263628317 -16.7263628317 Force two-norm initial, final = 0.0155562 1.80563e-09 Force max component initial, final = 0.0113858 4.4788e-10 Final line search alpha, max atom move = 1 4.4788e-10 Iterations, force evaluations = 543 1085 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78073 | 0.78073 | 0.78073 | 0.0 | 86.01 Neigh | 0.0030801 | 0.0030801 | 0.0030801 | 0.0 | 0.34 Comm | 0.031864 | 0.031864 | 0.031864 | 0.0 | 3.51 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.06 Other | | 0.09138 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9849 -16.725469 -16.725469 8.9552504 -7.7054325 12.752534 21.818649 -16.725469 0 9900 -16.725476 -16.725476 -0.026387273 0.6485537 -0.075087902 -0.65262761 -16.725476 0 10000 -16.725476 -16.725476 -0.12321414 -0.2530096 0.03041431 -0.14704714 -16.725476 0 10100 -16.725476 -16.725476 -0.00033216878 -0.032152401 -0.0092685593 0.040424454 -16.725476 0 10188 -16.725476 -16.725476 -0.0014010999 0.0031658986 -0.0068900161 -0.00047918215 -16.725476 0 Loop time of 0.570022 on 1 procs for 339 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 = -16.7254686798 -16.7254757949 -16.7254757949 Force two-norm initial, final = 0.01618 5.66124e-06 Force max component initial, final = 0.0128309 4.05187e-06 Final line search alpha, max atom move = 1 4.05187e-06 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49561 | 0.49561 | 0.49561 | 0.0 | 86.95 Neigh | 0.0019777 | 0.0019777 | 0.0019777 | 0.0 | 0.35 Comm | 0.018927 | 0.018927 | 0.018927 | 0.0 | 3.32 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.01 Modify | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.06 Other | | 0.05311 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10188 -16.724562 -16.724562 7.7554526 -9.5890033 12.42177 20.433591 -16.724562 0 10200 -16.724567 -16.724567 1.3285354 1.0420309 -0.012758423 2.9563336 -16.724567 0 10300 -16.724569 -16.724569 -0.227126 -0.48295124 -0.023721816 -0.17470494 -16.724569 0 10400 -16.724569 -16.724569 0.0021310917 -0.01286379 -0.0061108375 0.025367903 -16.724569 0 10500 -16.724569 -16.724569 1.2300092e-05 -0.001258455 0.0015507852 -0.00025542997 -16.724569 0 10600 -16.724569 -16.724569 -6.0077584e-05 -9.7986822e-05 -3.4788036e-05 -4.7457892e-05 -16.724569 0 10700 -16.724569 -16.724569 -5.9132311e-06 -7.4367961e-06 -7.1929341e-06 -3.1099631e-06 -16.724569 0 10800 -16.724569 -16.724569 -1.9583487e-07 -1.2961057e-07 -3.1275094e-07 -1.451431e-07 -16.724569 0 10900 -16.724569 -16.724569 -5.6271404e-10 -2.2299012e-09 -6.2221359e-10 1.1639726e-09 -16.724569 0 Loop time of 1.18056 on 1 procs for 712 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 = -16.7245615746 -16.7245685747 -16.7245685747 Force two-norm initial, final = 0.0158257 2.44114e-12 Force max component initial, final = 0.0120168 1.31148e-12 Final line search alpha, max atom move = 1 1.31148e-12 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9969 | 0.9969 | 0.9969 | 0.0 | 84.44 Neigh | 0.0029759 | 0.0029759 | 0.0029759 | 0.0 | 0.25 Comm | 0.041528 | 0.041528 | 0.041528 | 0.0 | 3.52 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.06 Other | | 0.1382 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10900 -16.723639 -16.723639 7.8995045 -9.2791928 12.170925 20.806781 -16.723639 0 11000 -16.723646 -16.723646 0.28790973 -0.56407348 0.75130285 0.67649983 -16.723646 0 11100 -16.723646 -16.723646 0.012066405 0.038968729 9.9018611e-05 -0.0028685338 -16.723646 0 11200 -16.723646 -16.723646 0.029215615 -0.018000058 0.073331924 0.03231498 -16.723646 0 11300 -16.723646 -16.723646 -7.8021801e-05 -0.00012256459 -0.0004717433 0.00036024249 -16.723646 0 11400 -16.723646 -16.723646 7.3129234e-06 1.6618438e-05 1.5092668e-05 -9.7723359e-06 -16.723646 0 11442 -16.723646 -16.723646 1.059336e-06 1.1395369e-06 2.3204932e-07 1.8064219e-06 -16.723646 0 Loop time of 0.997599 on 1 procs for 542 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 = -16.7236387373 -16.7236459652 -16.7236459652 Force two-norm initial, final = 0.0158859 1.85804e-09 Force max component initial, final = 0.0122367 1.06237e-09 Final line search alpha, max atom move = 0.5 5.31185e-10 Iterations, force evaluations = 542 1083 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84087 | 0.84087 | 0.84087 | 0.0 | 84.29 Neigh | 0.0024202 | 0.0024202 | 0.0024202 | 0.0 | 0.24 Comm | 0.031991 | 0.031991 | 0.031991 | 0.0 | 3.21 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.06 Other | | 0.1216 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63226 ave 63226 max 63226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63226 Ave neighs/atom = 545.052 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 : 11442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11442 -16.722706 -16.722706 8.9182863 -8.047914 13.178817 21.623956 -16.722706 0 11500 -16.722714 -16.722714 0.02588094 -0.1949624 0.0053156444 0.26728958 -16.722714 0 11600 -16.722714 -16.722714 -0.01813776 -0.036513497 0.027021731 -0.044921516 -16.722714 0 11700 -16.722714 -16.722714 -0.0082863048 0.014189538 -0.046035772 0.0069873197 -16.722714 0 11800 -16.722714 -16.722714 -1.0940565e-05 -0.00070997031 -0.0014869717 0.0021641204 -16.722714 0 11900 -16.722714 -16.722714 0.00030508713 0.00025813002 0.00035256143 0.00030456993 -16.722714 0 12000 -16.722714 -16.722714 2.8168736e-06 6.4651954e-07 -6.9241209e-06 1.4728222e-05 -16.722714 0 12100 -16.722714 -16.722714 1.9450282e-06 1.9777418e-06 2.113899e-06 1.7434437e-06 -16.722714 0 12191 -16.722714 -16.722714 -2.5955868e-07 -5.3927518e-07 6.8333542e-08 -3.0773441e-07 -16.722714 0 Loop time of 1.27717 on 1 procs for 749 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 = -16.7227062047 -16.7227137813 -16.7227137813 Force two-norm initial, final = 0.0163287 3.81784e-10 Force max component initial, final = 0.0127178 3.17187e-10 Final line search alpha, max atom move = 1 3.17187e-10 Iterations, force evaluations = 749 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0887 | 1.0887 | 1.0887 | 0.0 | 85.24 Neigh | 0.0019448 | 0.0019448 | 0.0019448 | 0.0 | 0.15 Comm | 0.04337 | 0.04337 | 0.04337 | 0.0 | 3.40 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.06 Other | | 0.1422 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63226 ave 63226 max 63226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63226 Ave neighs/atom = 545.052 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 : 12191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12191 -16.721769 -16.721769 8.0559624 -8.6543065 11.597463 21.22473 -16.721769 0 12200 -16.721774 -16.721774 2.3819566 9.7348591 6.1593533 -8.7483425 -16.721774 0 12300 -16.721777 -16.721777 0.014800225 -0.012334541 0.070366546 -0.01363133 -16.721777 0 12400 -16.721777 -16.721777 0.011513195 -0.010753393 0.07310691 -0.027813932 -16.721777 0 12500 -16.721777 -16.721777 -0.0077897842 -0.0080014493 -0.032443427 0.017075524 -16.721777 0 12600 -16.721777 -16.721777 -0.0012765761 -0.00086493141 -0.0021987407 -0.00076605625 -16.721777 0 12700 -16.721777 -16.721777 -3.5500054e-06 -1.3259199e-05 -1.2621554e-05 1.5230737e-05 -16.721777 0 12743 -16.721777 -16.721777 3.7334753e-07 -1.3657098e-06 -1.3680208e-06 3.8537732e-06 -16.721777 0 Loop time of 0.856389 on 1 procs for 552 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7217688986 -16.7217766505 -16.7217766505 Force two-norm initial, final = 0.0158323 2.54864e-09 Force max component initial, final = 0.0124835 2.26661e-09 Final line search alpha, max atom move = 1 2.26661e-09 Iterations, force evaluations = 552 1103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72715 | 0.72715 | 0.72715 | 0.0 | 84.91 Neigh | 0.001971 | 0.001971 | 0.001971 | 0.0 | 0.23 Comm | 0.032428 | 0.032428 | 0.032428 | 0.0 | 3.79 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.07 Other | | 0.09413 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63226 ave 63226 max 63226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63226 Ave neighs/atom = 545.052 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 : 12743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12743 -16.720832 -16.720832 8.0712188 -8.3399865 11.283612 21.270031 -16.720832 0 12800 -16.72084 -16.72084 0.018710643 0.17238091 -0.11445264 -0.001796341 -16.72084 0 12900 -16.72084 -16.72084 0.04831206 0.062323249 -0.031488373 0.1141013 -16.72084 0 13000 -16.72084 -16.72084 -0.0048263359 -0.0037518149 -0.0072267447 -0.0035004479 -16.72084 0 13008 -16.72084 -16.72084 -0.00025503911 -0.00084102556 -0.00015583631 0.00023174453 -16.72084 0 Loop time of 0.849443 on 1 procs for 265 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 = -16.7208324013 -16.7208398709 -16.7208398709 Force two-norm initial, final = 0.0157188 9.19648e-07 Force max component initial, final = 0.0125106 4.94707e-07 Final line search alpha, max atom move = 1 4.94707e-07 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74099 | 0.74099 | 0.74099 | 0.0 | 87.23 Neigh | 0.0019481 | 0.0019481 | 0.0019481 | 0.0 | 0.23 Comm | 0.015793 | 0.015793 | 0.015793 | 0.0 | 1.86 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.03 Other | | 0.09035 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63226 ave 63226 max 63226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63226 Ave neighs/atom = 545.052 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 : 13008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13008 -16.719898 -16.719898 9.9009581 -7.036218 11.074893 25.664199 -16.719898 0 13100 -16.719907 -16.719907 0.023983917 0.20189813 -0.094464161 -0.035482215 -16.719907 0 13200 -16.719907 -16.719907 -0.0028760051 0.0077385453 0.0032117955 -0.019578356 -16.719907 0 13300 -16.719907 -16.719907 0.0052067138 0.0047137594 0.0064042465 0.0045021353 -16.719907 0 13380 -16.719907 -16.719907 5.5760708e-05 2.7033721e-05 0.00011299749 2.7250916e-05 -16.719907 0 Loop time of 0.921832 on 1 procs for 372 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7198983198 -16.7199065935 -16.7199065935 Force two-norm initial, final = 0.0176182 1.42451e-07 Force max component initial, final = 0.0150957 6.64674e-08 Final line search alpha, max atom move = 0.5 3.32337e-08 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78748 | 0.78748 | 0.78748 | 0.0 | 85.43 Neigh | 0.001972 | 0.001972 | 0.001972 | 0.0 | 0.21 Comm | 0.041895 | 0.041895 | 0.041895 | 0.0 | 4.54 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.01 Modify | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.04 Other | | 0.08999 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 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 : 13380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13380 -16.718974 -16.718974 8.0081242 -7.717434 10.641039 21.100768 -16.718974 0 13400 -16.71898 -16.71898 0.72109846 0.028156852 4.4710284 -2.3358899 -16.71898 0 13500 -16.718981 -16.718981 0.13062008 0.35777067 0.17386584 -0.13977625 -16.718981 0 13600 -16.718981 -16.718981 0.037066202 0.074026334 0.060524989 -0.023352716 -16.718981 0 13700 -16.718981 -16.718981 0.0090226444 -0.00049530354 -0.0016526559 0.029215893 -16.718981 0 13800 -16.718981 -16.718981 -0.0012123002 -0.0017675392 -0.0016043451 -0.0002650162 -16.718981 0 13900 -16.718981 -16.718981 -1.6355393e-06 2.7503209e-06 7.2761507e-06 -1.493309e-05 -16.718981 0 14000 -16.718981 -16.718981 8.8091364e-08 1.3572971e-07 1.3342137e-07 -4.8769858e-09 -16.718981 0 14095 -16.718981 -16.718981 -2.4291002e-09 -2.704635e-09 2.8982504e-10 -4.8724906e-09 -16.718981 0 Loop time of 1.48425 on 1 procs for 715 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 = -16.718973547 -16.7189808658 -16.7189808658 Force two-norm initial, final = 0.0153586 3.36043e-12 Force max component initial, final = 0.0124121 2.86611e-12 Final line search alpha, max atom move = 1 2.86611e-12 Iterations, force evaluations = 715 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1926 | 1.1926 | 1.1926 | 0.0 | 80.35 Neigh | 0.0019901 | 0.0019901 | 0.0019901 | 0.0 | 0.13 Comm | 0.07458 | 0.07458 | 0.07458 | 0.0 | 5.02 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.05 Other | | 0.2141 | | | 14.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 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 : 14095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14095 -16.718057 -16.718057 7.9378607 -7.4149123 10.311557 20.916938 -16.718057 0 14100 -16.718062 -16.718062 -6.708877 -11.269992 4.4042867 -13.260926 -16.718062 0 14200 -16.718064 -16.718064 -0.0021607751 -0.00066775216 -0.033564123 0.02774955 -16.718064 0 14300 -16.718064 -16.718064 -0.042207042 -0.02871605 -0.083940334 -0.013964742 -16.718064 0 14400 -16.718064 -16.718064 -1.5542062e-05 4.2920056e-05 -0.00036239157 0.00027284533 -16.718064 0 14464 -16.718064 -16.718064 2.2162643e-06 1.6835431e-06 3.5512279e-06 1.4140219e-06 -16.718064 0 Loop time of 0.815951 on 1 procs for 369 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 = -16.7180572115 -16.7180643822 -16.7180643822 Force two-norm initial, final = 0.0151269 8.53986e-09 Force max component initial, final = 0.0123044 2.08905e-09 Final line search alpha, max atom move = 0.5 1.04453e-09 Iterations, force evaluations = 369 737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64848 | 0.64848 | 0.64848 | 0.0 | 79.48 Neigh | 0.0019658 | 0.0019658 | 0.0019658 | 0.0 | 0.24 Comm | 0.06651 | 0.06651 | 0.06651 | 0.0 | 8.15 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.05 Other | | 0.09853 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 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 : 14464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14464 -16.717153 -16.717153 7.8402441 -7.1153268 9.9747974 20.661262 -16.717153 0 14500 -16.71716 -16.71716 0.31667444 -0.81272796 -0.87076378 2.633515 -16.71716 0 14600 -16.71716 -16.71716 -0.019393538 -0.019707293 -0.054235377 0.015762057 -16.71716 0 14700 -16.71716 -16.71716 -0.0076756179 -0.0076790195 -0.012990422 -0.0023574117 -16.71716 0 14800 -16.71716 -16.71716 -0.0017149122 -0.0018446575 0.00048772363 -0.0037878027 -16.71716 0 14845 -16.71716 -16.71716 -3.754651e-07 -2.6121907e-07 -4.0797293e-07 -4.572033e-07 -16.71716 0 Loop time of 1.20535 on 1 procs for 381 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 = -16.7171532757 -16.7171602532 -16.7171602532 Force two-norm initial, final = 0.0148566 3.34367e-08 Force max component initial, final = 0.0121544 8.42071e-09 Final line search alpha, max atom move = 0.5 4.21035e-09 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0233 | 1.0233 | 1.0233 | 0.0 | 84.89 Neigh | 0.0019493 | 0.0019493 | 0.0019493 | 0.0 | 0.16 Comm | 0.053577 | 0.053577 | 0.053577 | 0.0 | 4.44 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.03 Other | | 0.1261 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 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 : 14845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14845 -16.716265 -16.716265 7.7172975 -6.8188843 9.6316872 20.339089 -16.716265 0 14900 -16.716271 -16.716271 -0.22282703 -0.19128444 -0.27194923 -0.20524742 -16.716271 0 15000 -16.716271 -16.716271 -0.0012119114 0.0044462633 -0.0072604846 -0.000821513 -16.716271 0 15068 -16.716271 -16.716271 1.7917743e-06 -1.5781341e-05 -2.8438579e-05 4.9595243e-05 -16.716271 0 Loop time of 0.442791 on 1 procs for 223 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7162645911 -16.7162713358 -16.7162713358 Force two-norm initial, final = 0.0145502 8.21558e-08 Force max component initial, final = 0.0119653 2.91762e-08 Final line search alpha, max atom move = 0.5 1.45881e-08 Iterations, force evaluations = 223 446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39067 | 0.39067 | 0.39067 | 0.0 | 88.23 Neigh | 0.0019448 | 0.0019448 | 0.0019448 | 0.0 | 0.44 Comm | 0.01239 | 0.01239 | 0.01239 | 0.0 | 2.80 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.01 Modify | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.05 Other | | 0.03753 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 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 : 15068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15068 -16.715394 -16.715394 7.571012 -6.5257122 9.2831594 19.955589 -16.715394 0 15100 -16.7154 -16.7154 -0.13576752 0.022940439 0.10612438 -0.53636736 -16.7154 0 15200 -16.7154 -16.7154 0.023910732 0.025812286 0.027257515 0.018662393 -16.7154 0 15300 -16.7154 -16.7154 7.6852765e-05 -0.0013128129 -0.00025744314 0.0018008144 -16.7154 0 15400 -16.7154 -16.7154 -0.00028685686 -0.00048456881 -0.00053870979 0.00016270803 -16.7154 0 15500 -16.7154 -16.7154 -1.4473614e-06 5.3100187e-07 5.3907003e-07 -5.4121562e-06 -16.7154 0 15594 -16.7154 -16.7154 -2.4366433e-09 9.9112883e-09 -7.6612542e-09 -9.559964e-09 -16.7154 0 Loop time of 0.832022 on 1 procs for 526 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 = -16.7153937701 -16.7154002479 -16.7154002479 Force two-norm initial, final = 0.0142104 1.03811e-11 Force max component initial, final = 0.0117401 5.83124e-12 Final line search alpha, max atom move = 1 5.83124e-12 Iterations, force evaluations = 526 1051 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70843 | 0.70843 | 0.70843 | 0.0 | 85.15 Neigh | 0.001955 | 0.001955 | 0.001955 | 0.0 | 0.23 Comm | 0.029655 | 0.029655 | 0.029655 | 0.0 | 3.56 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.06 Other | | 0.09132 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15594 -16.714544 -16.714544 8.3204542 -5.8878888 10.775029 20.074223 -16.714544 0 15600 -16.714548 -16.714548 2.6685632 0.64865772 8.5470195 -1.1899877 -16.714548 0 15700 -16.71455 -16.71455 0.29200021 0.71790676 0.43093962 -0.27284575 -16.71455 0 15800 -16.71455 -16.71455 -0.15717515 -0.10440607 -0.13899154 -0.22812784 -16.71455 0 15900 -16.71455 -16.71455 0.013249686 -0.011041197 0.037199848 0.013590407 -16.71455 0 16000 -16.71455 -16.71455 0.00039866961 0.0017451372 -0.0021586244 0.001609496 -16.71455 0 16100 -16.71455 -16.71455 -1.4476046e-06 -9.9717766e-06 1.3375284e-05 -7.7463211e-06 -16.71455 0 16200 -16.71455 -16.71455 1.0163712e-08 7.3733922e-08 -1.2975473e-07 8.6511941e-08 -16.71455 0 Loop time of 0.985146 on 1 procs for 606 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 = -16.714544007 -16.7145503823 -16.7145503823 Force two-norm initial, final = 0.0145117 1.08507e-10 Force max component initial, final = 0.0118103 7.63407e-11 Final line search alpha, max atom move = 1 7.63407e-11 Iterations, force evaluations = 606 1211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82548 | 0.82548 | 0.82548 | 0.0 | 83.79 Neigh | 0.0019708 | 0.0019708 | 0.0019708 | 0.0 | 0.20 Comm | 0.043824 | 0.043824 | 0.043824 | 0.0 | 4.45 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.06 Other | | 0.1131 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16200 -16.713717 -16.713717 7.2112052 -5.9465754 8.5632155 19.016975 -16.713717 0 16300 -16.713723 -16.713723 0.18026941 -0.11397387 0.44235512 0.21242697 -16.713723 0 16400 -16.713723 -16.713723 0.081706548 -0.048121629 0.19204966 0.10119161 -16.713723 0 16500 -16.713723 -16.713723 0.026388009 -0.01226754 0.059056256 0.032375313 -16.713723 0 16600 -16.713723 -16.713723 0.00034798032 0.0049163222 0.00091193117 -0.0047843124 -16.713723 0 16700 -16.713723 -16.713723 -4.1905968e-05 0.00017999633 -2.9613828e-05 -0.00027610041 -16.713723 0 16726 -16.713723 -16.713723 0.00029451832 -0.00020017268 0.00037029777 0.00071342987 -16.713723 0 Loop time of 0.847763 on 1 procs for 526 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 = -16.7137171486 -16.7137230092 -16.7137230092 Force two-norm initial, final = 0.0134345 5.04509e-07 Force max component initial, final = 0.0111887 4.19747e-07 Final line search alpha, max atom move = 1 4.19747e-07 Iterations, force evaluations = 526 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72073 | 0.72073 | 0.72073 | 0.0 | 85.02 Neigh | 0.001987 | 0.001987 | 0.001987 | 0.0 | 0.23 Comm | 0.031316 | 0.031316 | 0.031316 | 0.0 | 3.69 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.06 Other | | 0.0931 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16726 -16.712914 -16.712914 7.0060615 -5.6637017 8.2038099 18.478076 -16.712914 0 16800 -16.71292 -16.71292 0.2234749 0.49112784 0.18786935 -0.0085724888 -16.71292 0 16900 -16.71292 -16.71292 -0.010850251 -0.017198542 0.00082393729 -0.016176148 -16.71292 0 17000 -16.71292 -16.71292 1.5851972e-05 -0.00016492085 0.00010501234 0.00010746443 -16.71292 0 17094 -16.71292 -16.71292 1.2899675e-08 2.712549e-07 -2.7039567e-07 3.7839799e-08 -16.71292 0 Loop time of 0.678279 on 1 procs for 368 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7129144962 -16.7129200188 -16.7129200188 Force two-norm initial, final = 0.0130099 1.45308e-09 Force max component initial, final = 0.010872 3.17997e-10 Final line search alpha, max atom move = 0.5 1.58999e-10 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54879 | 0.54879 | 0.54879 | 0.0 | 80.91 Neigh | 0.0027561 | 0.0027561 | 0.0027561 | 0.0 | 0.41 Comm | 0.022298 | 0.022298 | 0.022298 | 0.0 | 3.29 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.06 Other | | 0.104 | | | 15.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17094 -16.712139 -16.712139 8.1618351 -5.0556418 9.7672168 19.77393 -16.712139 0 17100 -16.712142 -16.712142 2.0715624 0.50488096 7.2900588 -1.5802525 -16.712142 0 17200 -16.712144 -16.712144 -0.037415549 -0.026577542 -0.02892848 -0.056740627 -16.712144 0 17300 -16.712144 -16.712144 0.00286248 0.0082183445 0.0058161933 -0.0054470979 -16.712144 0 17400 -16.712144 -16.712144 0.0025060292 0.00119414 0.0019394089 0.0043845387 -16.712144 0 17467 -16.712144 -16.712144 -4.1693522e-06 -1.1765764e-05 3.6784644e-06 -4.4207571e-06 -16.712144 0 Loop time of 0.623631 on 1 procs for 373 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 = -16.7121385666 -16.7121441373 -16.7121441373 Force two-norm initial, final = 0.0139 4.46988e-08 Force max component initial, final = 0.0116349 8.33459e-09 Final line search alpha, max atom move = 0.5 4.16729e-09 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53531 | 0.53531 | 0.53531 | 0.0 | 85.84 Neigh | 0.0033729 | 0.0033729 | 0.0033729 | 0.0 | 0.54 Comm | 0.021758 | 0.021758 | 0.021758 | 0.0 | 3.49 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.07 Other | | 0.06266 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17467 -16.711392 -16.711392 6.5402031 -5.1022548 7.4663749 17.256489 -16.711392 0 17500 -16.711396 -16.711396 -0.024682483 -0.057781224 -0.077192115 0.06092589 -16.711396 0 17600 -16.711397 -16.711397 -0.00020190782 -0.0015144702 -0.0047252926 0.0056340394 -16.711397 0 17700 -16.711397 -16.711397 -0.00012349373 -0.0001138967 -0.00011393687 -0.00014264762 -16.711397 0 17800 -16.711397 -16.711397 4.3618313e-08 -1.3420649e-07 9.5956136e-07 -6.9449993e-07 -16.711397 0 17830 -16.711397 -16.711397 -1.1564851e-09 -5.2561456e-09 1.1723748e-08 -9.9370578e-09 -16.711397 0 Loop time of 0.986021 on 1 procs for 363 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7113917931 -16.7113965994 -16.7113965994 Force two-norm initial, final = 0.0120789 1.54842e-09 Force max component initial, final = 0.010154 3.30152e-10 Final line search alpha, max atom move = 0.5 1.65076e-10 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85386 | 0.85386 | 0.85386 | 0.0 | 86.60 Neigh | 0.0019848 | 0.0019848 | 0.0019848 | 0.0 | 0.20 Comm | 0.039401 | 0.039401 | 0.039401 | 0.0 | 4.00 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.04 Other | | 0.09025 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17830 -16.710674 -16.710674 6.2896882 -4.8290783 7.1009117 16.597231 -16.710674 0 17900 -16.710678 -16.710678 0.30293671 0.47148998 0.098753 0.33856713 -16.710678 0 18000 -16.710678 -16.710678 0.066074908 0.089727985 0.043555297 0.064941442 -16.710678 0 18100 -16.710678 -16.710678 0.00015580111 7.0436361e-05 0.00029126521 0.00010570175 -16.710678 0 18185 -16.710678 -16.710678 6.8417551e-08 -1.451724e-06 5.8838288e-07 1.0685938e-06 -16.710678 0 Loop time of 0.866766 on 1 procs for 355 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7106739041 -16.7106783442 -16.7106783442 Force two-norm initial, final = 0.0115883 5.7064e-09 Force max component initial, final = 0.00976636 1.05931e-09 Final line search alpha, max atom move = 0.5 5.29656e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73661 | 0.73661 | 0.73661 | 0.0 | 84.98 Neigh | 0.01735 | 0.01735 | 0.01735 | 0.0 | 2.00 Comm | 0.023889 | 0.023889 | 0.023889 | 0.0 | 2.76 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.01 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.05 Other | | 0.08837 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18185 -16.709987 -16.709987 6.0267404 -4.5589994 6.7343863 15.904834 -16.709987 0 18200 -16.70999 -16.70999 -0.62312321 -0.59170187 -0.71444445 -0.56322332 -16.70999 0 18300 -16.709991 -16.709991 -0.012649754 0.0075392148 -0.026287714 -0.019200763 -16.709991 0 18400 -16.709991 -16.709991 -0.0032691472 -0.0011521544 -0.0062777309 -0.0023775563 -16.709991 0 18500 -16.709991 -16.709991 -0.00046347138 -3.1600131e-05 -0.00016453109 -0.0011942829 -16.709991 0 18548 -16.709991 -16.709991 2.7029871e-06 2.6860872e-06 2.726686e-06 2.6961881e-06 -16.709991 0 Loop time of 0.773329 on 1 procs for 363 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7099866327 -16.7099907052 -16.7099907052 Force two-norm initial, final = 0.0110796 1.16959e-08 Force max component initial, final = 0.00935921 2.72888e-09 Final line search alpha, max atom move = 0.5 1.36444e-09 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65687 | 0.65687 | 0.65687 | 0.0 | 84.94 Neigh | 0.002948 | 0.002948 | 0.002948 | 0.0 | 0.38 Comm | 0.02635 | 0.02635 | 0.02635 | 0.0 | 3.41 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.06 Other | | 0.08656 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63218 ave 63218 max 63218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63218 Ave neighs/atom = 544.983 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18548 -16.709331 -16.709331 5.7525284 -4.2918892 6.3671439 15.182331 -16.709331 0 18600 -16.709335 -16.709335 0.098097372 0.6638702 0.10871627 -0.47829436 -16.709335 0 18700 -16.709335 -16.709335 0.0013571631 0.00031793567 4.7701456e-05 0.0037058521 -16.709335 0 18800 -16.709335 -16.709335 -0.00022100295 -0.00032677018 -0.00020145025 -0.00013478842 -16.709335 0 18900 -16.709335 -16.709335 1.1371087e-08 1.3879166e-07 1.5323251e-08 -1.2000165e-07 -16.709335 0 18914 -16.709335 -16.709335 -1.2428599e-07 -2.4665128e-07 -1.4107286e-07 1.4866175e-08 -16.709335 0 Loop time of 0.789349 on 1 procs for 366 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 = -16.7093311764 -16.7093348833 -16.7093348833 Force two-norm initial, final = 0.0105544 3.07305e-10 Force max component initial, final = 0.0089343 1.45152e-10 Final line search alpha, max atom move = 0.5 7.25758e-11 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65431 | 0.65431 | 0.65431 | 0.0 | 82.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026411 | 0.026411 | 0.026411 | 0.0 | 3.35 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.06 Other | | 0.108 | | | 13.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63218 ave 63218 max 63218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63218 Ave neighs/atom = 544.983 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 : 18914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18914 -16.708709 -16.708709 5.4681215 -4.0276391 5.999475 14.432529 -16.708709 0 19000 -16.708712 -16.708712 -0.060077405 -0.20915167 -0.051777959 0.080697412 -16.708712 0 19100 -16.708712 -16.708712 -0.021971809 0.026809139 -0.094063705 0.0013391383 -16.708712 0 19200 -16.708712 -16.708712 -0.00159022 -0.0016469211 -0.0007191663 -0.0024045727 -16.708712 0 19204 -16.708712 -16.708712 -0.0032965757 -0.0048260849 -0.0016416889 -0.0034219533 -16.708712 0 Loop time of 0.570552 on 1 procs for 290 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 = -16.7087086112 -16.7087119579 -16.7087119579 Force two-norm initial, final = 0.0100143 5.07339e-06 Force max component initial, final = 0.0084933 2.84017e-06 Final line search alpha, max atom move = 1 2.84017e-06 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48771 | 0.48771 | 0.48771 | 0.0 | 85.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019845 | 0.019845 | 0.019845 | 0.0 | 3.48 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.06 Other | | 0.06255 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63218 ave 63218 max 63218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63218 Ave neighs/atom = 544.983 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 : 19204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19204 -16.70812 -16.70812 5.1711979 -3.7709087 5.6299571 13.654545 -16.70812 0 19300 -16.708123 -16.708123 0.0037856803 0.0034742085 0.0054575751 0.0024252572 -16.708123 0 19400 -16.708123 -16.708123 0.00015564288 -1.2850959e-05 0.0003924352 8.7344404e-05 -16.708123 0 19438 -16.708123 -16.708123 0.00022740521 0.00042719293 -2.0902443e-05 0.00027592515 -16.708123 0 Loop time of 0.44733 on 1 procs for 234 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.708119906 -16.7081228969 -16.7081228969 Force two-norm initial, final = 0.00945918 3.00587e-07 Force max component initial, final = 0.00803567 2.51411e-07 Final line search alpha, max atom move = 1 2.51411e-07 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37454 | 0.37454 | 0.37454 | 0.0 | 83.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01728 | 0.01728 | 0.01728 | 0.0 | 3.86 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.06 Other | | 0.05515 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63218 ave 63218 max 63218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63218 Ave neighs/atom = 544.983 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 : 19438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19438 -16.707566 -16.707566 4.8728881 -3.5067377 5.2638175 12.861584 -16.707566 0 19500 -16.707569 -16.707569 0.31902947 1.0843773 -0.67362196 0.54633311 -16.707569 0 19600 -16.707569 -16.707569 0.011187737 0.04279286 -0.0042692344 -0.0049604155 -16.707569 0 19700 -16.707569 -16.707569 0.0015736869 0.00018173602 0.0068684217 -0.002329097 -16.707569 0 19800 -16.707569 -16.707569 8.1885531e-08 -7.0467442e-06 -6.4208324e-06 1.3713233e-05 -16.707569 0 19806 -16.707569 -16.707569 6.3589542e-08 -1.9732971e-06 1.7040089e-06 4.6005686e-07 -16.707569 0 Loop time of 0.784277 on 1 procs for 368 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7075659121 -16.7075685658 -16.7075685658 Force two-norm initial, final = 0.00889517 6.56712e-08 Force max component initial, final = 0.0075692 1.28749e-08 Final line search alpha, max atom move = 0.5 6.43745e-09 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67531 | 0.67531 | 0.67531 | 0.0 | 86.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026269 | 0.026269 | 0.026269 | 0.0 | 3.35 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.06 Other | | 0.08211 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63218 ave 63218 max 63218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63218 Ave neighs/atom = 544.983 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 : 19806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19806 -16.707047 -16.707047 4.5633799 -3.2506648 4.8962457 12.044559 -16.707047 0 19900 -16.70705 -16.70705 0.039172657 0.047840838 0.026110106 0.043567029 -16.70705 0 20000 -16.70705 -16.70705 -0.0016086454 -0.0079109409 -0.0023388609 0.0054238658 -16.70705 0 20100 -16.70705 -16.70705 -0.0041760913 -0.0056075093 -0.00079589074 -0.006124874 -16.70705 0 20188 -16.70705 -16.70705 -1.3296019e-05 -1.3822378e-05 -1.4261825e-05 -1.1803854e-05 -16.70705 0 Loop time of 0.748716 on 1 procs for 382 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7070474108 -16.7070497369 -16.7070497369 Force two-norm initial, final = 0.00831856 3.31544e-08 Force max component initial, final = 0.00708853 8.3936e-09 Final line search alpha, max atom move = 0.5 4.1968e-09 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6362 | 0.6362 | 0.6362 | 0.0 | 84.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027311 | 0.027311 | 0.027311 | 0.0 | 3.65 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.06 Other | | 0.08464 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63234 ave 63234 max 63234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63234 Ave neighs/atom = 545.121 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 : 20188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20188 -16.706565 -16.706565 3.7868961 -4.2790501 4.5031985 11.13654 -16.706565 0 20200 -16.706567 -16.706567 -3.5094934 -2.7158335 -0.89184117 -6.9208055 -16.706567 0 20300 -16.706567 -16.706567 0.0018485188 0.012796468 -0.0060720998 -0.0011788115 -16.706567 0 20400 -16.706567 -16.706567 0.00012252624 -1.3488978e-05 0.0001493177 0.00023175 -16.706567 0 20500 -16.706567 -16.706567 6.1077718e-06 -6.3575754e-06 9.9777342e-06 1.4703157e-05 -16.706567 0 20543 -16.706567 -16.706567 7.490351e-09 -7.6564761e-07 -5.0398418e-07 1.2921028e-06 -16.706567 0 Loop time of 0.868156 on 1 procs for 355 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7065653048 -16.7065672991 -16.7065672991 Force two-norm initial, final = 0.00789266 2.40872e-09 Force max component initial, final = 0.00655428 7.60448e-10 Final line search alpha, max atom move = 0.5 3.80224e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73687 | 0.73687 | 0.73687 | 0.0 | 84.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023675 | 0.023675 | 0.023675 | 0.0 | 2.73 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.05 Other | | 0.1071 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63234 ave 63234 max 63234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63234 Ave neighs/atom = 545.121 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 : 20543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20543 -16.706121 -16.706121 3.9216149 -2.7560362 4.1621185 10.358762 -16.706121 0 20600 -16.706123 -16.706123 0.0066674863 -0.14354819 -0.0064594657 0.17001012 -16.706123 0 20700 -16.706123 -16.706123 0.00077441968 -0.014710435 -0.0084977845 0.025531478 -16.706123 0 20800 -16.706123 -16.706123 0.00081119972 0.00089132627 0.0004877631 0.0010545098 -16.706123 0 20898 -16.706123 -16.706123 -1.941428e-09 7.9615796e-08 -2.0164839e-07 1.1620831e-07 -16.706123 0 Loop time of 0.612194 on 1 procs for 355 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7061209561 -16.7061227452 -16.7061227452 Force two-norm initial, final = 0.00713871 8.84192e-10 Force max component initial, final = 0.00609664 1.87223e-10 Final line search alpha, max atom move = 0.5 9.36117e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52936 | 0.52936 | 0.52936 | 0.0 | 86.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024718 | 0.024718 | 0.024718 | 0.0 | 4.04 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.01 Modify | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.06 Other | | 0.05766 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 20898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20898 -16.705716 -16.705716 3.5865364 -2.5192026 3.7927226 9.486089 -16.705716 0 20900 -16.705716 -16.705716 0.80807043 2.958571 1.0366415 -1.5710012 -16.705716 0 21000 -16.705718 -16.705718 -0.0048045458 -0.070961673 0.015449273 0.041098763 -16.705718 0 21100 -16.705718 -16.705718 -0.0034375143 -0.0017010718 0.0047833406 -0.013394812 -16.705718 0 21200 -16.705718 -16.705718 0.0014716308 0.0025300669 0.0028131981 -0.00092837255 -16.705718 0 21300 -16.705718 -16.705718 -5.3903934e-06 -2.2403743e-05 -1.7359253e-05 2.3591816e-05 -16.705718 0 21400 -16.705718 -16.705718 -3.283516e-06 -3.1784009e-06 -3.2270764e-06 -3.4450707e-06 -16.705718 0 21500 -16.705718 -16.705718 -4.0841989e-08 -5.1549165e-08 -2.1342749e-08 -4.9634054e-08 -16.705718 0 21593 -16.705718 -16.705718 6.4264527e-09 9.1079556e-09 3.1557351e-09 7.0156674e-09 -16.705718 0 Loop time of 1.2471 on 1 procs for 695 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 = -16.7057162705 -16.7057177133 -16.7057177133 Force two-norm initial, final = 0.00653318 1.8877e-11 Force max component initial, final = 0.00558315 5.36072e-12 Final line search alpha, max atom move = 1 5.36072e-12 Iterations, force evaluations = 695 1389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0678 | 1.0678 | 1.0678 | 0.0 | 85.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039556 | 0.039556 | 0.039556 | 0.0 | 3.17 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.06 Other | | 0.1388 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 21593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21593 -16.705349 -16.705349 3.2550122 -2.2710245 3.4271029 8.6089582 -16.705349 0 21600 -16.70535 -16.70535 -0.31792637 0.0080307407 -2.5150133 1.5532035 -16.70535 0 21700 -16.70535 -16.70535 -0.013284481 -0.046407562 0.043407436 -0.036853317 -16.70535 0 21797 -16.70535 -16.70535 -7.9727524e-06 1.8630833e-06 -3.4216288e-06 -2.2359712e-05 -16.70535 0 Loop time of 0.32389 on 1 procs for 204 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7053492834 -16.7053504719 -16.7053504719 Force two-norm initial, final = 0.00592409 2.90557e-08 Force max component initial, final = 0.00506699 1.31603e-08 Final line search alpha, max atom move = 1 1.31603e-08 Iterations, force evaluations = 204 408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27566 | 0.27566 | 0.27566 | 0.0 | 85.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012226 | 0.012226 | 0.012226 | 0.0 | 3.77 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.01 Modify | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.07 Other | | 0.03573 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 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 : 21797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21797 -16.70502 -16.70502 2.9194766 -2.0245243 3.0620788 7.7208754 -16.70502 0 21800 -16.705021 -16.705021 2.8644559 2.4312327 -4.7313185 10.893454 -16.705021 0 21900 -16.705021 -16.705021 -0.0032113544 0.0059227813 -0.0077317194 -0.0078251251 -16.705021 0 22000 -16.705021 -16.705021 -0.00058069192 -0.00060311001 -0.00098215136 -0.00015681437 -16.705021 0 22100 -16.705021 -16.705021 -1.1246523e-06 -1.5171891e-06 -7.7157454e-07 -1.0851933e-06 -16.705021 0 22152 -16.705021 -16.705021 2.534585e-09 -1.8723878e-09 -6.1795503e-09 1.5655693e-08 -16.705021 0 Loop time of 0.634916 on 1 procs for 355 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 = -16.7050204755 -16.7050214318 -16.7050214318 Force two-norm initial, final = 0.00530914 3.42698e-10 Force max component initial, final = 0.00454436 8.05618e-11 Final line search alpha, max atom move = 0.5 4.02809e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53585 | 0.53585 | 0.53585 | 0.0 | 84.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037061 | 0.037061 | 0.037061 | 0.0 | 5.84 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.06 Other | | 0.06153 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 22152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22152 -16.70473 -16.70473 2.5805007 -1.7795504 2.6976718 6.8233807 -16.70473 0 22200 -16.704731 -16.704731 0.044367347 0.008557047 0.054944867 0.069600128 -16.704731 0 22300 -16.704731 -16.704731 0.0025656212 0.0079022837 -0.01323568 0.01303026 -16.704731 0 22400 -16.704731 -16.704731 0.00021675874 0.00081935547 -0.00010240741 -6.6671832e-05 -16.704731 0 22500 -16.704731 -16.704731 0.00037618458 0.00029519868 0.00076854703 6.4808025e-05 -16.704731 0 22508 -16.704731 -16.704731 -6.9521244e-07 -5.8916336e-07 -7.7627235e-07 -7.202016e-07 -16.704731 0 Loop time of 0.617212 on 1 procs for 356 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.704730201 -16.7047309483 -16.7047309483 Force two-norm initial, final = 0.00468919 4.34313e-08 Force max component initial, final = 0.00401617 6.62759e-09 Final line search alpha, max atom move = 0.5 3.31379e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51073 | 0.51073 | 0.51073 | 0.0 | 82.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02007 | 0.02007 | 0.02007 | 0.0 | 3.25 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.06 Other | | 0.08597 | | | 13.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63218 ave 63218 max 63218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63218 Ave neighs/atom = 544.983 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 : 22508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22508 -16.704479 -16.704479 2.2385725 -1.5359399 2.3338653 5.9177921 -16.704479 0 22600 -16.704479 -16.704479 0.0010914095 0.0054286158 -0.0027830732 0.00062868581 -16.704479 0 22634 -16.704479 -16.704479 0.0023632413 0.00027538656 0.0064243845 0.00038995289 -16.704479 0 Loop time of 0.191562 on 1 procs for 126 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 = -16.7044787629 -16.7044793255 -16.7044793255 Force two-norm initial, final = 0.00406495 4.55161e-06 Force max component initial, final = 0.00348319 3.78141e-06 Final line search alpha, max atom move = 1 3.78141e-06 Iterations, force evaluations = 126 252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16344 | 0.16344 | 0.16344 | 0.0 | 85.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072236 | 0.0072236 | 0.0072236 | 0.0 | 3.77 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.01 Modify | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.07 Other | | 0.02075 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63218 ave 63218 max 63218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63218 Ave neighs/atom = 544.983 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 : 22634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22634 -16.704266 -16.704266 1.8965571 -1.2932665 1.9770805 5.0058574 -16.704266 0 22700 -16.704267 -16.704267 0.00094066688 -0.0043116331 -0.00086712246 0.0080007562 -16.704267 0 22780 -16.704267 -16.704267 2.1854724e-05 0.00011130139 2.6471785e-05 -7.2208998e-05 -16.704267 0 Loop time of 0.328975 on 1 procs for 146 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 = -16.7042664151 -16.7042668194 -16.7042668194 Force two-norm initial, final = 0.00343857 1.29656e-07 Force max component initial, final = 0.00294646 6.55131e-08 Final line search alpha, max atom move = 1 6.55131e-08 Iterations, force evaluations = 146 291 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28039 | 0.28039 | 0.28039 | 0.0 | 85.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090063 | 0.0090063 | 0.0090063 | 0.0 | 2.74 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.01 Modify | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.05 Other | | 0.03938 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63234 ave 63234 max 63234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63234 Ave neighs/atom = 545.121 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 : 22780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22780 -16.704093 -16.704093 1.5478145 -1.0520674 1.6080042 4.0875067 -16.704093 0 22800 -16.704094 -16.704094 -0.28176578 -0.3139278 -0.20389657 -0.32747295 -16.704094 0 22899 -16.704094 -16.704094 -5.5248321e-05 0.00022581696 -0.00028242675 -0.00010913517 -16.704094 0 Loop time of 0.186736 on 1 procs for 119 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 = -16.7040933719 -16.7040936413 -16.7040936413 Force two-norm initial, final = 0.00280644 5.17124e-07 Force max component initial, final = 0.00240594 1.6624e-07 Final line search alpha, max atom move = 0.5 8.31199e-08 Iterations, force evaluations = 119 238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15912 | 0.15912 | 0.15912 | 0.0 | 85.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069995 | 0.0069995 | 0.0069995 | 0.0 | 3.75 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.06 Other | | 0.02048 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63234 ave 63234 max 63234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63234 Ave neighs/atom = 545.121 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 : 22899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22899 -16.70396 -16.70396 1.1997756 -0.81148572 1.2455377 3.1652748 -16.70396 0 22900 -16.70396 -16.70396 -0.76991885 -1.1656669 -0.5865208 -0.55756883 -16.70396 0 23000 -16.70396 -16.70396 -0.019428359 -0.017163498 -0.0246036 -0.01651798 -16.70396 0 23100 -16.70396 -16.70396 -1.1283209e-06 -1.4357466e-05 -1.8941637e-06 1.2866667e-05 -16.70396 0 23200 -16.70396 -16.70396 -1.078442e-09 7.3552519e-10 -1.1275586e-09 -2.8432924e-09 -16.70396 0 23244 -16.70396 -16.70396 1.1703027e-10 -3.678726e-10 2.853855e-10 4.3357792e-10 -16.70396 0 Loop time of 0.648821 on 1 procs for 345 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 = -16.7039597987 -16.7039599607 -16.7039599607 Force two-norm initial, final = 0.00217343 8.75053e-13 Force max component initial, final = 0.00186312 2.55209e-13 Final line search alpha, max atom move = 1 2.55209e-13 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56054 | 0.56054 | 0.56054 | 0.0 | 86.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019587 | 0.019587 | 0.019587 | 0.0 | 3.02 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.02 Modify | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.05 Other | | 0.06824 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63234 ave 63234 max 63234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63234 Ave neighs/atom = 545.121 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 : 23244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23244 -16.703867 -16.703867 -0.073440836 -2.305314 0.41805509 1.6669364 -16.703867 0 23300 -16.703867 -16.703867 -0.072024008 -0.044576988 -0.14366944 -0.027825593 -16.703867 0 23400 -16.703867 -16.703867 -0.0035818325 -0.0027097985 -0.0030167687 -0.0050189303 -16.703867 0 23500 -16.703867 -16.703867 -0.0031801135 -0.0057475327 -0.00079798668 -0.002994821 -16.703867 0 Loop time of 0.411978 on 1 procs for 256 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7038671984 -16.703867264 -16.703867264 Force two-norm initial, final = 0.00175535 4.32376e-06 Force max component initial, final = 0.00135694 3.38311e-06 Final line search alpha, max atom move = 1 3.38311e-06 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34978 | 0.34978 | 0.34978 | 0.0 | 84.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015558 | 0.015558 | 0.015558 | 0.0 | 3.78 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.01 Modify | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.08 Other | | 0.04627 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63234 ave 63234 max 63234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63234 Ave neighs/atom = 545.121 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 : 23500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23500 -16.703815 -16.703815 0.49084241 -0.34904721 0.51749361 1.3040808 -16.703815 0 23559 -16.703815 -16.703815 0.0013112902 0.0026888817 -0.015930595 0.017175584 -16.703815 0 Loop time of 0.178266 on 1 procs for 59 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 = -16.7038149299 -16.7038149583 -16.7038149583 Force two-norm initial, final = 0.000900164 1.39722e-05 Force max component initial, final = 0.000767603 1.01098e-05 Final line search alpha, max atom move = 1 1.01098e-05 Iterations, force evaluations = 59 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1648 | 0.1648 | 0.1648 | 0.0 | 92.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034487 | 0.0034487 | 0.0034487 | 0.0 | 1.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.03 Other | | 0.009966 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63234 ave 63234 max 63234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63234 Ave neighs/atom = 545.121 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 : 23559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23559 -16.703802 -16.703802 0.14499751 -0.10185799 0.1412788 0.39557173 -16.703802 0 23600 -16.703802 -16.703802 -0.0016037152 -0.0052767501 0.00047513869 -9.5341994e-06 -16.703802 0 23700 -16.703802 -16.703802 0.001115353 0.00016997126 0.0015569636 0.0016191241 -16.703802 0 23800 -16.703802 -16.703802 0.00010066289 0.00026233002 0.00011814765 -7.8488998e-05 -16.703802 0 23900 -16.703802 -16.703802 -1.3978954e-05 -3.3858506e-05 2.5815524e-05 -3.3893881e-05 -16.703802 0 24000 -16.703802 -16.703802 3.2083847e-06 -4.0712571e-06 8.687939e-07 1.2827617e-05 -16.703802 0 24100 -16.703802 -16.703802 -5.546452e-10 -6.5574668e-10 1.606344e-09 -2.6145329e-09 -16.703802 0 24183 -16.703802 -16.703802 2.3129859e-10 -8.4209502e-10 -5.097911e-10 2.0457819e-09 -16.703802 0 Loop time of 0.978258 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 = -16.7038024464 -16.7038024491 -16.7038024491 Force two-norm initial, final = 0.000270331 1.76084e-12 Force max component initial, final = 0.00023284 1.20418e-12 Final line search alpha, max atom move = 1 1.20418e-12 Iterations, force evaluations = 624 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83387 | 0.83387 | 0.83387 | 0.0 | 85.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036373 | 0.036373 | 0.036373 | 0.0 | 3.72 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.07 Other | | 0.1072 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 24183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24183 -16.70383 -16.70383 -0.20661845 0.13395061 -0.20359565 -0.55021031 -16.70383 0 24200 -16.70383 -16.70383 0.0019344058 0.0087705394 -0.0020189781 -0.00094834401 -16.70383 0 24300 -16.70383 -16.70383 2.3966953e-05 1.393561e-05 3.0794058e-05 2.7171192e-05 -16.70383 0 24400 -16.70383 -16.70383 -2.7291006e-09 6.291316e-08 5.0190778e-07 -5.7300825e-07 -16.70383 0 24500 -16.70383 -16.70383 4.0915819e-08 5.855722e-08 1.0899018e-07 -4.4799942e-08 -16.70383 0 24515 -16.70383 -16.70383 8.7571001e-08 8.0524772e-08 1.4990188e-07 3.2286348e-08 -16.70383 0 Loop time of 0.63791 on 1 procs for 332 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 = -16.7038297494 -16.7038297538 -16.7038297538 Force two-norm initial, final = 0.00037126 1.12341e-10 Force max component initial, final = 0.000323864 8.82349e-11 Final line search alpha, max atom move = 1 8.82349e-11 Iterations, force evaluations = 332 663 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54551 | 0.54551 | 0.54551 | 0.0 | 85.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018944 | 0.018944 | 0.018944 | 0.0 | 2.97 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.06 Other | | 0.07301 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 24515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24515 -16.703897 -16.703897 -0.55650614 0.3723514 -0.56418797 -1.4776819 -16.703897 0 24600 -16.703897 -16.703897 0.0014891119 -0.0010558426 -0.0015070233 0.0070302017 -16.703897 0 24687 -16.703897 -16.703897 -3.3991917e-06 -1.8796846e-05 -3.6522138e-06 1.2251484e-05 -16.703897 0 Loop time of 0.256119 on 1 procs for 172 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7038968202 -16.7038968538 -16.7038968538 Force two-norm initial, final = 0.00100649 1.44972e-08 Force max component initial, final = 0.000869789 1.10641e-08 Final line search alpha, max atom move = 1 1.10641e-08 Iterations, force evaluations = 172 344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21952 | 0.21952 | 0.21952 | 0.0 | 85.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094872 | 0.0094872 | 0.0094872 | 0.0 | 3.70 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.01 Modify | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.06 Other | | 0.02693 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 24687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24687 -16.704004 -16.704004 -0.90559501 0.61079608 -0.92463715 -2.402944 -16.704004 0 24700 -16.704004 -16.704004 0.0069170361 0.066237548 -0.020553416 -0.024933024 -16.704004 0 24800 -16.704004 -16.704004 -0.00086718543 -0.00077849561 -0.00052603707 -0.0012970236 -16.704004 0 24881 -16.704004 -16.704004 2.4010347e-05 -2.7985205e-05 9.0473747e-05 9.5424984e-06 -16.704004 0 Loop time of 0.496294 on 1 procs for 194 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 = -16.7040036035 -16.7040036937 -16.7040036937 Force two-norm initial, final = 0.0016405 5.62997e-08 Force max component initial, final = 0.00141441 5.32541e-08 Final line search alpha, max atom move = 1 5.32541e-08 Iterations, force evaluations = 194 388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38398 | 0.38398 | 0.38398 | 0.0 | 77.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044914 | 0.044914 | 0.044914 | 0.0 | 9.05 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.01 Modify | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.05 Other | | 0.06712 | | | 13.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63218 ave 63218 max 63218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63218 Ave neighs/atom = 544.983 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 : 24881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24881 -16.70415 -16.70415 -1.25346 0.84947306 -1.2849044 -3.3249487 -16.70415 0 24900 -16.70415 -16.70415 0.38412109 0.44922043 0.19206952 0.51107332 -16.70415 0 25000 -16.70415 -16.70415 0.0036710527 0.004604191 0.0032960587 0.0031129084 -16.70415 0 25100 -16.70415 -16.70415 2.2654848e-05 2.5001088e-05 5.7820539e-05 -1.4857084e-05 -16.70415 0 25200 -16.70415 -16.70415 5.4732996e-08 3.408718e-07 -2.1873868e-07 4.2065875e-08 -16.70415 0 25218 -16.70415 -16.70415 7.0515494e-08 -1.2266182e-07 1.1733105e-07 2.1687725e-07 -16.70415 0 Loop time of 0.642887 on 1 procs for 337 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 = -16.704150007 -16.7041501808 -16.7041501808 Force two-norm initial, final = 0.00227266 1.69434e-10 Force max component initial, final = 0.00195711 1.27657e-10 Final line search alpha, max atom move = 1 1.27657e-10 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56662 | 0.56662 | 0.56662 | 0.0 | 88.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019526 | 0.019526 | 0.019526 | 0.0 | 3.04 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.05 Other | | 0.05631 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63218 ave 63218 max 63218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63218 Ave neighs/atom = 544.983 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 : 25218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25218 -16.704336 -16.704336 -1.5997844 1.08857 -1.6453317 -4.2425914 -16.704336 0 25300 -16.704336 -16.704336 -0.0037521445 -0.0056333331 -0.0026532732 -0.0029698273 -16.704336 0 25400 -16.704336 -16.704336 -2.3518216e-05 -4.2893531e-05 -2.4332657e-05 -3.3284608e-06 -16.704336 0 25500 -16.704336 -16.704336 -3.8235816e-07 -1.9135608e-07 6.5370857e-07 -1.609427e-06 -16.704336 0 25600 -16.704336 -16.704336 -5.968054e-08 -3.696781e-08 -3.3685655e-08 -1.0838816e-07 -16.704336 0 25694 -16.704336 -16.704336 7.6705072e-10 -4.130829e-09 2.9830642e-09 3.448917e-09 -16.704336 0 Loop time of 0.838053 on 1 procs for 476 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 = -16.7043358997 -16.7043361839 -16.7043361839 Force two-norm initial, final = 0.00290242 6.16147e-12 Force max component initial, final = 0.00249723 2.43142e-12 Final line search alpha, max atom move = 0.5 1.21571e-12 Iterations, force evaluations = 476 951 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69995 | 0.69995 | 0.69995 | 0.0 | 83.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026201 | 0.026201 | 0.026201 | 0.0 | 3.13 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.06 Other | | 0.1113 | | | 13.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63218 ave 63218 max 63218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63218 Ave neighs/atom = 544.983 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 : 25694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25694 -16.704561 -16.704561 -1.9440818 1.3281829 -2.0056986 -5.1547295 -16.704561 0 25700 -16.704561 -16.704561 -0.13316421 -0.32326056 -0.31274599 0.23651391 -16.704561 0 25800 -16.704562 -16.704562 -0.00227478 -0.0032395566 -0.0032050303 -0.0003797531 -16.704562 0 25820 -16.704562 -16.704562 -0.0034024295 -0.004045505 -0.0051923627 -0.00096942089 -16.704562 0 Loop time of 0.184995 on 1 procs for 126 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 = -16.7045611108 -16.7045615316 -16.7045615316 Force two-norm initial, final = 0.00352911 6.80815e-06 Force max component initial, final = 0.0030341 3.05623e-06 Final line search alpha, max atom move = 1 3.05623e-06 Iterations, force evaluations = 126 252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15899 | 0.15899 | 0.15899 | 0.0 | 85.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067463 | 0.0067463 | 0.0067463 | 0.0 | 3.65 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.02 Modify | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.06 Other | | 0.0191 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63202 ave 63202 max 63202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63202 Ave neighs/atom = 544.845 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 : 25820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25820 -16.704825 -16.704825 -2.2893669 1.564468 -2.3713539 -6.0612148 -16.704825 0 25900 -16.704826 -16.704826 0.00032770215 -0.0053314929 0.0025055741 0.0038090253 -16.704826 0 25964 -16.704826 -16.704826 0.00026140198 -2.6987229e-05 0.00070635727 0.00010483589 -16.704826 0 Loop time of 0.227886 on 1 procs for 144 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7048254292 -16.7048260104 -16.7048260104 Force two-norm initial, final = 0.00415245 7.36092e-07 Force max component initial, final = 0.00356763 4.15758e-07 Final line search alpha, max atom move = 1 4.15758e-07 Iterations, force evaluations = 144 288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19734 | 0.19734 | 0.19734 | 0.0 | 86.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007926 | 0.007926 | 0.007926 | 0.0 | 3.48 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.01 Modify | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.06 Other | | 0.02246 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63202 ave 63202 max 63202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63202 Ave neighs/atom = 544.845 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 : 25964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25964 -16.705129 -16.705129 -2.6246784 1.8096604 -2.7259974 -6.9576981 -16.705129 0 26000 -16.705129 -16.705129 -0.016624482 0.0040473319 0.036460897 -0.090381674 -16.705129 0 26100 -16.705129 -16.705129 -0.0011648724 0.0015483166 -0.0018589528 -0.003183981 -16.705129 0 26200 -16.705129 -16.705129 -3.6140976e-05 -1.6264375e-05 -7.1264846e-05 -2.0893706e-05 -16.705129 0 26300 -16.705129 -16.705129 -6.5830341e-06 -6.4855747e-06 -1.1950197e-05 -1.3133308e-06 -16.705129 0 26319 -16.705129 -16.705129 1.6553949e-09 -9.5122297e-09 3.0757572e-08 -1.6279157e-08 -16.705129 0 Loop time of 0.778273 on 1 procs for 355 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 = -16.7051285914 -16.7051293615 -16.7051293615 Force two-norm initial, final = 0.00477061 1.36004e-09 Force max component initial, final = 0.00409525 2.58713e-10 Final line search alpha, max atom move = 0.5 1.29356e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69198 | 0.69198 | 0.69198 | 0.0 | 88.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019573 | 0.019573 | 0.019573 | 0.0 | 2.51 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.05 Other | | 0.06621 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26319 -16.70547 -16.70547 -2.9605809 2.0519026 -3.0874065 -7.8462387 -16.70547 0 26400 -16.705471 -16.705471 0.10096732 0.017940642 0.20404929 0.08091203 -16.705471 0 26500 -16.705471 -16.705471 0.0055735683 0.0070149197 0.004710758 0.0049950274 -16.705471 0 26600 -16.705471 -16.705471 0.0012708968 0.0019111457 0.00060571426 0.0012958305 -16.705471 0 26698 -16.705471 -16.705471 -3.4478587e-08 -8.1426333e-08 -1.5857245e-07 1.3656302e-07 -16.705471 0 Loop time of 0.58335 on 1 procs for 379 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 = -16.7054702969 -16.7054712782 -16.7054712782 Force two-norm initial, final = 0.0053844 4.96278e-09 Force max component initial, final = 0.00461819 9.80939e-10 Final line search alpha, max atom move = 0.5 4.90469e-10 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49827 | 0.49827 | 0.49827 | 0.0 | 85.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021624 | 0.021624 | 0.021624 | 0.0 | 3.71 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.07 Other | | 0.063 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26698 -16.70585 -16.70585 -3.2923764 2.2953121 -3.4482698 -8.7241715 -16.70585 0 26700 -16.70585 -16.70585 -1.3454071 -2.9695162 -1.5222298 0.45552467 -16.70585 0 26800 -16.705851 -16.705851 0.024981006 0.058051121 -0.0031806713 0.020072569 -16.705851 0 26900 -16.705851 -16.705851 0.0039321096 0.013794741 -0.0070130097 0.0050145979 -16.705851 0 27000 -16.705851 -16.705851 5.7699489e-05 0.00054234263 -0.00033814692 -3.1097252e-05 -16.705851 0 27100 -16.705851 -16.705851 3.9519578e-05 5.0121332e-06 0.00023516399 -0.00012161739 -16.705851 0 27200 -16.705851 -16.705851 5.8649383e-06 2.8191029e-06 -1.694249e-06 1.6469961e-05 -16.705851 0 27300 -16.705851 -16.705851 -1.4812266e-08 -2.9052941e-08 -1.2725197e-08 -2.6586597e-09 -16.705851 0 27400 -16.705851 -16.705851 -1.0938845e-09 -3.3564079e-10 -5.2078087e-10 -2.4252319e-09 -16.705851 0 27455 -16.705851 -16.705851 -2.5177719e-10 -1.1998113e-09 -8.3429779e-11 5.2790955e-10 -16.705851 0 Loop time of 1.2696 on 1 procs for 757 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 = -16.7058501866 -16.705851402 -16.705851402 Force two-norm initial, final = 0.00599225 8.83065e-13 Force max component initial, final = 0.00513485 7.06167e-13 Final line search alpha, max atom move = 1 7.06167e-13 Iterations, force evaluations = 757 1513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.082 | 1.082 | 1.082 | 0.0 | 85.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044336 | 0.044336 | 0.044336 | 0.0 | 3.49 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.06 Other | | 0.1423 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27455 -16.706268 -16.706268 -3.6197946 2.5400791 -3.8092927 -9.5901702 -16.706268 0 27500 -16.706269 -16.706269 0.33493908 -0.29753387 0.13568282 1.1666683 -16.706269 0 27600 -16.706269 -16.706269 0.014245491 -0.0091401921 -0.0088706077 0.060747273 -16.706269 0 27700 -16.706269 -16.706269 -6.7486549e-06 -1.0118241e-05 -6.8164591e-05 5.8036867e-05 -16.706269 0 27800 -16.706269 -16.706269 -3.5191876e-07 -3.4505547e-07 -4.1920368e-07 -2.9149713e-07 -16.706269 0 27832 -16.706269 -16.706269 -7.5955402e-07 -1.0696796e-06 -5.3458053e-07 -6.7440196e-07 -16.706269 0 Loop time of 0.577377 on 1 procs for 377 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 = -16.7062678471 -16.7062693182 -16.7062693182 Force two-norm initial, final = 0.00659356 8.09838e-10 Force max component initial, final = 0.00564447 6.29565e-10 Final line search alpha, max atom move = 1 6.29565e-10 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49263 | 0.49263 | 0.49263 | 0.0 | 85.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021672 | 0.021672 | 0.021672 | 0.0 | 3.75 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.07 Other | | 0.06258 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27832 -16.706725 -16.706725 -5.3287181 1.2330004 -4.869664 -12.349491 -16.706725 0 27900 -16.706727 -16.706727 0.11243102 0.13724061 0.0081584627 0.19189397 -16.706727 0 28000 -16.706727 -16.706727 -5.0817779e-06 -0.00017244575 0.0001098869 4.7313519e-05 -16.706727 0 28100 -16.706727 -16.706727 -1.2660375e-05 1.4612377e-05 -2.7072873e-05 -2.552063e-05 -16.706727 0 28200 -16.706727 -16.706727 6.8457603e-07 1.3188273e-06 3.4836179e-07 3.86539e-07 -16.706727 0 28294 -16.706727 -16.706727 -1.5858908e-08 -1.076986e-08 -1.0189384e-08 -2.6617481e-08 -16.706727 0 Loop time of 0.852257 on 1 procs for 462 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 = -16.706724885 -16.7067268676 -16.7067268676 Force two-norm initial, final = 0.0081831 1.80421e-11 Force max component initial, final = 0.00726839 1.56659e-11 Final line search alpha, max atom move = 1 1.56659e-11 Iterations, force evaluations = 462 923 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72326 | 0.72326 | 0.72326 | 0.0 | 84.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037268 | 0.037268 | 0.037268 | 0.0 | 4.37 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.06 Other | | 0.09113 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63130 ave 63130 max 63130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63130 Ave neighs/atom = 544.224 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 : 28294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28294 -16.707221 -16.707221 -3.8130888 4.3022535 -4.5140927 -11.227427 -16.707221 0 28300 -16.707222 -16.707222 -0.4501924 -0.47458009 -0.75286824 -0.12312886 -16.707222 0 28400 -16.707223 -16.707223 -0.0026752532 -0.021585381 0.019880687 -0.0063210656 -16.707223 0 28500 -16.707223 -16.707223 -0.0011198805 0.0012239468 -0.0034167966 -0.0011667919 -16.707223 0 28584 -16.707223 -16.707223 -6.1892767e-05 -3.7486802e-05 -0.00021423072 6.6039224e-05 -16.707223 0 Loop time of 0.482448 on 1 procs for 290 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 = -16.7072205473 -16.7072225727 -16.7072225727 Force two-norm initial, final = 0.00794394 1.40634e-07 Force max component initial, final = 0.00660783 1.26082e-07 Final line search alpha, max atom move = 1 1.26082e-07 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4149 | 0.4149 | 0.4149 | 0.0 | 86.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017679 | 0.017679 | 0.017679 | 0.0 | 3.66 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.06 Other | | 0.0495 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63154 ave 63154 max 63154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63154 Ave neighs/atom = 544.431 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 : 28584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28584 -16.707752 -16.707752 -4.584054 3.2705184 -4.9013384 -12.121342 -16.707752 0 28600 -16.707754 -16.707754 -1.0476192 0.0011709875 -3.9075075 0.76347886 -16.707754 0 28700 -16.707755 -16.707755 -0.025927744 -0.019509643 -0.036982051 -0.021291538 -16.707755 0 28800 -16.707755 -16.707755 -1.9590528e-05 -3.3883817e-06 -1.7267069e-05 -3.8116134e-05 -16.707755 0 28900 -16.707755 -16.707755 -1.5797876e-06 -8.9711191e-07 5.4129946e-06 -9.2552454e-06 -16.707755 0 29000 -16.707755 -16.707755 1.667673e-07 7.505903e-07 -1.0527148e-07 -1.4501692e-07 -16.707755 0 29092 -16.707755 -16.707755 2.1994123e-08 4.1871695e-09 4.0976344e-08 2.0818854e-08 -16.707755 0 Loop time of 0.806179 on 1 procs for 508 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 = -16.7077522169 -16.7077545745 -16.7077545745 Force two-norm initial, final = 0.00836017 2.97585e-11 Force max component initial, final = 0.00713381 2.41155e-11 Final line search alpha, max atom move = 1 2.41155e-11 Iterations, force evaluations = 508 1015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69542 | 0.69542 | 0.69542 | 0.0 | 86.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029236 | 0.029236 | 0.029236 | 0.0 | 3.63 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.06 Other | | 0.08088 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29092 -16.708319 -16.708319 -4.8879479 3.5226439 -5.2626509 -12.923837 -16.708319 0 29100 -16.708321 -16.708321 -1.4452218 4.9351634 -5.6144827 -3.6563461 -16.708321 0 29200 -16.708322 -16.708322 0.25421218 0.19675054 0.038241342 0.52764465 -16.708322 0 29300 -16.708322 -16.708322 0.12284807 0.044735539 0.29061851 0.033190151 -16.708322 0 29400 -16.708322 -16.708322 0.046204547 0.072335873 0.0019774342 0.064300333 -16.708322 0 29500 -16.708322 -16.708322 0.0048302319 0.0028237615 0.0058018065 0.0058651278 -16.708322 0 29515 -16.708322 -16.708322 -0.00015964417 0.000433632 -0.00065474631 -0.00025781819 -16.708322 0 Loop time of 0.816618 on 1 procs for 423 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7083193797 -16.7083220647 -16.7083220647 Force two-norm initial, final = 0.00892664 6.17433e-07 Force max component initial, final = 0.00760594 3.85324e-07 Final line search alpha, max atom move = 0.5 1.92662e-07 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71767 | 0.71767 | 0.71767 | 0.0 | 87.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024937 | 0.024937 | 0.024937 | 0.0 | 3.05 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.06 Other | | 0.0734 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29515 -16.708921 -16.708921 -5.1843938 3.7773388 -5.6246932 -13.705827 -16.708921 0 29600 -16.708924 -16.708924 -0.88565287 -0.80608756 -0.90122836 -0.9496427 -16.708924 0 29700 -16.708924 -16.708924 -0.083064401 0.063194737 -0.15479455 -0.15759339 -16.708924 0 29800 -16.708924 -16.708924 -0.00475359 -0.031780399 0.0099339384 0.0075856906 -16.708924 0 29818 -16.708924 -16.708924 -0.0018239127 0.00071566063 -0.00070264074 -0.0054847579 -16.708924 0 Loop time of 0.586576 on 1 procs for 303 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 = -16.7089212392 -16.7089242644 -16.7089242644 Force two-norm initial, final = 0.00948206 5.91686e-06 Force max component initial, final = 0.00806597 3.22783e-06 Final line search alpha, max atom move = 1 3.22783e-06 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51793 | 0.51793 | 0.51793 | 0.0 | 88.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017596 | 0.017596 | 0.017596 | 0.0 | 3.00 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.05 Other | | 0.05065 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29818 -16.709558 -16.709558 -5.0162616 5.1260562 -5.9858738 -14.188967 -16.709558 0 29900 -16.709561 -16.709561 -0.01956153 -0.082420776 0.021996104 0.0017400814 -16.709561 0 29992 -16.709561 -16.709561 -0.00045222813 0.00070200013 -0.00068297213 -0.0013757124 -16.709561 0 Loop time of 0.278574 on 1 procs for 174 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7095575841 -16.7095608976 -16.7095608976 Force two-norm initial, final = 0.0100562 1.00105e-06 Force max component initial, final = 0.00835009 8.09601e-07 Final line search alpha, max atom move = 1 8.09601e-07 Iterations, force evaluations = 174 348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23709 | 0.23709 | 0.23709 | 0.0 | 85.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010908 | 0.010908 | 0.010908 | 0.0 | 3.92 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.06 Other | | 0.03036 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29992 -16.710227 -16.710227 -5.7542247 4.2843468 -6.3457342 -15.201287 -16.710227 0 30000 -16.71023 -16.71023 -1.4975077 6.7028055 -4.596605 -6.5987236 -16.71023 0 30100 -16.710231 -16.710231 -0.031943321 -0.12188284 -0.098046411 0.12409929 -16.710231 0 30200 -16.710231 -16.710231 -0.0024681079 0.0026179301 -0.0014000033 -0.0086222504 -16.710231 0 30300 -16.710231 -16.710231 0.00072384858 0.00041132711 0.00096709796 0.00079312068 -16.710231 0 30400 -16.710231 -16.710231 -8.3791659e-06 5.2437423e-06 -1.5275723e-05 -1.5105517e-05 -16.710231 0 30500 -16.710231 -16.710231 -2.7346008e-07 -1.5910419e-07 -3.9906704e-07 -2.6220901e-07 -16.710231 0 30600 -16.710231 -16.710231 -5.4203881e-09 -1.2671652e-09 -1.1993545e-08 -3.0004542e-09 -16.710231 0 30613 -16.710231 -16.710231 4.0780536e-09 -3.7806935e-09 1.025683e-08 5.7580246e-09 -16.710231 0 Loop time of 1.11529 on 1 procs for 621 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 = -16.7102271218 -16.710230857 -16.710230857 Force two-norm initial, final = 0.0105534 7.30352e-12 Force max component initial, final = 0.00894562 6.03579e-12 Final line search alpha, max atom move = 1 6.03579e-12 Iterations, force evaluations = 621 1241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97648 | 0.97648 | 0.97648 | 0.0 | 87.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035413 | 0.035413 | 0.035413 | 0.0 | 3.18 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.06 Other | | 0.1026 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30613 -16.710928 -16.710928 -6.0218091 4.5453935 -6.7049947 -15.905826 -16.710928 0 30700 -16.710933 -16.710933 0.0099441531 -0.012455914 0.039778444 0.00250993 -16.710933 0 30800 -16.710933 -16.710933 0.015404484 0.0091772875 0.014120093 0.022916071 -16.710933 0 30900 -16.710933 -16.710933 -3.2109048e-06 7.7154816e-05 -0.0001354874 4.8699873e-05 -16.710933 0 30954 -16.710933 -16.710933 5.7182415e-06 -5.7528929e-06 1.3741881e-05 9.1657361e-06 -16.710933 0 Loop time of 0.86649 on 1 procs for 341 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 = -16.7109284767 -16.710932575 -16.710932575 Force two-norm initial, final = 0.0110659 1.24812e-08 Force max component initial, final = 0.00935997 8.0864e-09 Final line search alpha, max atom move = 1 8.0864e-09 Iterations, force evaluations = 341 681 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74372 | 0.74372 | 0.74372 | 0.0 | 85.83 Neigh | 0.004446 | 0.004446 | 0.004446 | 0.0 | 0.51 Comm | 0.036937 | 0.036937 | 0.036937 | 0.0 | 4.26 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.04 Other | | 0.08093 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64842 ave 64842 max 64842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64842 Ave neighs/atom = 558.983 Neighbor list builds = 3 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 : 30954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30954 -16.71166 -16.71166 -6.2784732 4.809912 -7.0639928 -16.581339 -16.71166 0 31000 -16.711665 -16.711665 1.1664534 1.6177028 0.45195128 1.4297062 -16.711665 0 31100 -16.711665 -16.711665 -0.017696605 -0.0091062963 -0.02844269 -0.015540828 -16.711665 0 31117 -16.711665 -16.711665 -0.0032410089 -0.0091703403 0.0056345247 -0.0061872111 -16.711665 0 Loop time of 0.263721 on 1 procs for 163 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7116603769 -16.7116648402 -16.7116648402 Force two-norm initial, final = 0.0115626 7.9629e-06 Force max component initial, final = 0.00975721 5.39602e-06 Final line search alpha, max atom move = 1 5.39602e-06 Iterations, force evaluations = 163 325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22278 | 0.22278 | 0.22278 | 0.0 | 84.47 Neigh | 0.002342 | 0.002342 | 0.002342 | 0.0 | 0.89 Comm | 0.0099204 | 0.0099204 | 0.0099204 | 0.0 | 3.76 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.07 Other | | 0.02845 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31117 -16.712421 -16.712421 -6.5258971 5.0681697 -7.4161321 -17.229729 -16.712421 0 31200 -16.712426 -16.712426 0.025918404 -0.035259417 0.25054561 -0.13753098 -16.712426 0 31300 -16.712426 -16.712426 0.010492682 -0.0076976434 0.016957721 0.022217967 -16.712426 0 31400 -16.712426 -16.712426 6.1103719e-05 0.00020354944 2.7995815e-05 -4.8234096e-05 -16.712426 0 31478 -16.712426 -16.712426 3.5503016e-09 1.388265e-07 -1.3003192e-07 1.856324e-09 -16.712426 0 Loop time of 0.666605 on 1 procs for 361 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7124214797 -16.7124263076 -16.7124263076 Force two-norm initial, final = 0.0120414 1.47483e-09 Force max component initial, final = 0.0101385 3.44355e-10 Final line search alpha, max atom move = 0.5 1.72178e-10 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55949 | 0.55949 | 0.55949 | 0.0 | 83.93 Neigh | 0.0026441 | 0.0026441 | 0.0026441 | 0.0 | 0.40 Comm | 0.021501 | 0.021501 | 0.021501 | 0.0 | 3.23 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.01 Modify | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.05 Other | | 0.08256 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31478 -16.71321 -16.71321 -6.7531769 5.3478224 -7.7779734 -17.82938 -16.71321 0 31500 -16.713215 -16.713215 1.6338483 -0.58241044 3.3802096 2.1037457 -16.713215 0 31600 -16.713215 -16.713215 0.024945149 -0.085753468 0.12550851 0.035080407 -16.713215 0 31700 -16.713215 -16.713215 -0.0069017561 -0.0043822691 -0.023227956 0.0069049563 -16.713215 0 31800 -16.713215 -16.713215 0.0055772569 0.010464535 0.0024253635 0.0038418726 -16.713215 0 31900 -16.713215 -16.713215 0.00063368403 0.00081260285 0.00065553748 0.00043291175 -16.713215 0 32000 -16.713215 -16.713215 1.5001107e-05 2.1443215e-05 1.594219e-05 7.6179153e-06 -16.713215 0 32100 -16.713215 -16.713215 8.6578059e-08 1.4269777e-07 9.3187657e-08 2.3848745e-08 -16.713215 0 32189 -16.713215 -16.713215 -1.4281887e-10 6.5867973e-10 6.4244754e-10 -1.7295839e-09 -16.713215 0 Loop time of 2.04623 on 1 procs for 711 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 = -16.7132103036 -16.713215487 -16.713215487 Force two-norm initial, final = 0.0124994 2.15432e-12 Force max component initial, final = 0.010491 1.01771e-12 Final line search alpha, max atom move = 1 1.01771e-12 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7422 | 1.7422 | 1.7422 | 0.0 | 85.14 Neigh | 0.0019989 | 0.0019989 | 0.0019989 | 0.0 | 0.10 Comm | 0.097866 | 0.097866 | 0.097866 | 0.0 | 4.78 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.04 Other | | 0.2032 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32189 -16.714025 -16.714025 -6.9687101 5.6214353 -8.1321605 -18.395405 -16.714025 0 32200 -16.71403 -16.71403 -0.61385349 -6.6816138 4.7851947 0.054858656 -16.71403 0 32300 -16.714031 -16.714031 0.012913358 0.010665004 0.020808852 0.0072662195 -16.714031 0 32400 -16.714031 -16.714031 -2.43293e-05 0.00021211689 -0.00021453142 -7.0573368e-05 -16.714031 0 32500 -16.714031 -16.714031 -1.5593171e-05 -1.2031069e-05 -1.177387e-05 -2.2974573e-05 -16.714031 0 32600 -16.714031 -16.714031 -1.6622944e-06 -4.6755433e-07 -3.8020835e-06 -7.1724527e-07 -16.714031 0 32700 -16.714031 -16.714031 -6.5204884e-08 -1.5103925e-07 -5.9879307e-09 -3.8587471e-08 -16.714031 0 32797 -16.714031 -16.714031 6.2363018e-10 8.5791035e-10 1.8350428e-10 8.2947591e-10 -16.714031 0 Loop time of 1.06519 on 1 procs for 608 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7140252002 -16.7140307309 -16.7140307309 Force two-norm initial, final = 0.0129359 1.13122e-12 Force max component initial, final = 0.0108237 5.04763e-13 Final line search alpha, max atom move = 1 5.04763e-13 Iterations, force evaluations = 608 1215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90775 | 0.90775 | 0.90775 | 0.0 | 85.22 Neigh | 0.0030398 | 0.0030398 | 0.0030398 | 0.0 | 0.29 Comm | 0.038494 | 0.038494 | 0.038494 | 0.0 | 3.61 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.06 Other | | 0.1151 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32797 -16.714864 -16.714864 -7.1678794 5.898285 -8.4838736 -18.91805 -16.714864 0 32800 -16.714866 -16.714866 5.5379257 -14.103871 17.726383 12.991265 -16.714866 0 32900 -16.71487 -16.71487 -0.020090152 0.014612771 -0.10707375 0.032190521 -16.71487 0 33000 -16.71487 -16.71487 -0.0025731629 -0.010262283 -0.0037811722 0.006323966 -16.71487 0 33100 -16.71487 -16.71487 -0.00019485203 -0.00047728181 0.00036127347 -0.00046854773 -16.71487 0 33200 -16.71487 -16.71487 1.4983275e-05 -3.2823345e-05 -5.3588285e-05 0.00013136146 -16.71487 0 33300 -16.71487 -16.71487 8.6621022e-06 2.3465747e-06 4.9637929e-06 1.8675939e-05 -16.71487 0 33400 -16.71487 -16.71487 4.1603248e-06 3.4157935e-06 3.1966082e-06 5.8685725e-06 -16.71487 0 33500 -16.71487 -16.71487 -1.8427869e-07 4.0231314e-06 -5.3134499e-07 -4.0446225e-06 -16.71487 0 33503 -16.71487 -16.71487 -9.668391e-10 -1.1947092e-07 2.2694966e-07 -1.1037926e-07 -16.71487 0 Loop time of 1.38875 on 1 procs for 706 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7148643574 -16.7148702212 -16.7148702212 Force two-norm initial, final = 0.0133486 4.93548e-10 Force max component initial, final = 0.0111309 1.33528e-10 Final line search alpha, max atom move = 0.5 6.67639e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.169 | 1.169 | 1.169 | 0.0 | 84.18 Neigh | 0.002039 | 0.002039 | 0.002039 | 0.0 | 0.15 Comm | 0.061951 | 0.061951 | 0.061951 | 0.0 | 4.46 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.06 Other | | 0.1548 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33503 -16.715726 -16.715726 -7.3491956 6.1784439 -8.8325734 -19.393457 -16.715726 0 33600 -16.715732 -16.715732 0.24421519 0.064228511 0.50891795 0.15949911 -16.715732 0 33700 -16.715732 -16.715732 0.0023390308 -0.0027447665 0.0044788884 0.0052829706 -16.715732 0 33800 -16.715732 -16.715732 0.0019743622 0.0028713987 0.0010532424 0.0019984455 -16.715732 0 33866 -16.715732 -16.715732 -4.303504e-06 -6.3692769e-06 -1.5468837e-06 -4.9943513e-06 -16.715732 0 Loop time of 0.681579 on 1 procs for 363 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 = -16.7157257781 -16.7157319561 -16.7157319561 Force two-norm initial, final = 0.0137355 1.47301e-07 Force max component initial, final = 0.0114102 3.54419e-08 Final line search alpha, max atom move = 0.5 1.7721e-08 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57979 | 0.57979 | 0.57979 | 0.0 | 85.07 Neigh | 0.0058258 | 0.0058258 | 0.0058258 | 0.0 | 0.85 Comm | 0.02401 | 0.02401 | 0.02401 | 0.0 | 3.52 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.06 Other | | 0.07143 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 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 : 33866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33866 -16.716607 -16.716607 -7.511073 6.461956 -9.1776553 -19.81752 -16.716607 0 33900 -16.716614 -16.716614 -0.119702 0.16503524 -0.068659349 -0.45548189 -16.716614 0 34000 -16.716614 -16.716614 -0.1669432 -0.25124853 -0.066056335 -0.18352473 -16.716614 0 34100 -16.716614 -16.716614 -0.0030587453 -0.0028620443 -0.0041422373 -0.0021719543 -16.716614 0 34143 -16.716614 -16.716614 0.0014625189 0.0070239025 -0.0019708253 -0.00066552041 -16.716614 0 Loop time of 0.616384 on 1 procs for 277 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7166072679 -16.7166137358 -16.7166137358 Force two-norm initial, final = 0.0140944 4.50536e-06 Force max component initial, final = 0.0116593 4.13217e-06 Final line search alpha, max atom move = 1 4.13217e-06 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51829 | 0.51829 | 0.51829 | 0.0 | 84.09 Neigh | 0.0054934 | 0.0054934 | 0.0054934 | 0.0 | 0.89 Comm | 0.01891 | 0.01891 | 0.01891 | 0.0 | 3.07 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.05 Other | | 0.07332 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63114 ave 63114 max 63114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63114 Ave neighs/atom = 544.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34143 -16.717506 -16.717506 -7.650315 6.7558608 -9.5203656 -20.18644 -16.717506 0 34200 -16.717513 -16.717513 0.014755136 0.057792007 -0.12482452 0.11129792 -16.717513 0 34300 -16.717513 -16.717513 -0.031463519 -0.029014373 -0.031140675 -0.034235508 -16.717513 0 34400 -16.717513 -16.717513 -4.5312131e-05 -6.9441119e-05 -2.2176423e-05 -4.4318851e-05 -16.717513 0 34500 -16.717513 -16.717513 -9.9588893e-07 -6.9963625e-07 -8.6810339e-07 -1.4199271e-06 -16.717513 0 34512 -16.717513 -16.717513 1.6958377e-08 -2.4653717e-08 5.4369523e-08 2.1159326e-08 -16.717513 0 Loop time of 0.706226 on 1 procs for 369 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.717506417 -16.7175131487 -16.7175131487 Force two-norm initial, final = 0.0144247 2.28779e-09 Force max component initial, final = 0.0118759 4.43013e-10 Final line search alpha, max atom move = 0.5 2.21507e-10 Iterations, force evaluations = 369 737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58078 | 0.58078 | 0.58078 | 0.0 | 82.24 Neigh | 0.027523 | 0.027523 | 0.027523 | 0.0 | 3.90 Comm | 0.022896 | 0.022896 | 0.022896 | 0.0 | 3.24 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.05 Other | | 0.07456 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63114 ave 63114 max 63114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63114 Ave neighs/atom = 544.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34512 -16.718421 -16.718421 -7.7695736 7.0391012 -9.8541038 -20.493718 -16.718421 0 34600 -16.718428 -16.718428 0.03814115 0.031089649 0.042405624 0.040928178 -16.718428 0 34700 -16.718428 -16.718428 0.00077519266 -0.0017620745 0.0020520768 0.0020355758 -16.718428 0 34800 -16.718428 -16.718428 -2.8816631e-06 -9.5521402e-06 -3.70955e-06 4.6167008e-06 -16.718428 0 34832 -16.718428 -16.718428 3.0857641e-05 -6.3861554e-06 2.1025166e-05 7.7933913e-05 -16.718428 0 Loop time of 0.817405 on 1 procs for 320 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7184205996 -16.7184275562 -16.7184275562 Force two-norm initial, final = 0.0147185 4.99582e-08 Force max component initial, final = 0.0120563 4.58482e-08 Final line search alpha, max atom move = 1 4.58482e-08 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70388 | 0.70388 | 0.70388 | 0.0 | 86.11 Neigh | 0.020958 | 0.020958 | 0.020958 | 0.0 | 2.56 Comm | 0.020444 | 0.020444 | 0.020444 | 0.0 | 2.50 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.04 Other | | 0.0717 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34832 -16.719347 -16.719347 -7.8624648 7.332644 -10.183835 -20.736203 -16.719347 0 34900 -16.719354 -16.719354 -0.092472709 -0.28008666 0.50279222 -0.50012369 -16.719354 0 35000 -16.719354 -16.719354 -0.0065899297 -0.014333808 0.011692967 -0.017128948 -16.719354 0 35100 -16.719354 -16.719354 -0.0042009184 -0.011293026 -0.0054096929 0.0040999634 -16.719354 0 35200 -16.719354 -16.719354 5.1473825e-06 -3.5233459e-05 -3.34246e-05 8.4100206e-05 -16.719354 0 35300 -16.719354 -16.719354 4.1022499e-07 7.3254737e-07 1.1667847e-07 3.8144913e-07 -16.719354 0 35350 -16.719354 -16.719354 1.5119803e-07 -8.9957106e-08 5.299415e-07 1.3609689e-08 -16.719354 0 Loop time of 1.36976 on 1 procs for 518 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 = -16.7193469352 -16.7193540792 -16.7193540792 Force two-norm initial, final = 0.0149788 3.17618e-10 Force max component initial, final = 0.0121985 3.11742e-10 Final line search alpha, max atom move = 1 3.11742e-10 Iterations, force evaluations = 518 1035 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1544 | 1.1544 | 1.1544 | 0.0 | 84.28 Neigh | 0.004822 | 0.004822 | 0.004822 | 0.0 | 0.35 Comm | 0.046213 | 0.046213 | 0.046213 | 0.0 | 3.37 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.04 Other | | 0.1636 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 35350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35350 -16.720282 -16.720282 -7.9285464 7.6293914 -10.506727 -20.908304 -16.720282 0 35400 -16.720289 -16.720289 -0.12144683 -0.14172502 -0.2638926 0.041277131 -16.720289 0 35500 -16.72029 -16.72029 -0.048140667 -0.029950259 -0.080058951 -0.034412791 -16.72029 0 35600 -16.72029 -16.72029 -0.00027034296 0.00025254018 -0.00096494077 -9.8628305e-05 -16.72029 0 35700 -16.72029 -16.72029 -2.0746665e-05 -2.2642688e-06 -3.8275122e-05 -2.1700605e-05 -16.72029 0 35763 -16.72029 -16.72029 -1.4905348e-07 -8.1754923e-08 -2.0306308e-07 -1.6234243e-07 -16.72029 0 Loop time of 1.30326 on 1 procs for 413 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 = -16.7202822968 -16.7202895832 -16.7202895832 Force two-norm initial, final = 0.0152013 2.2581e-10 Force max component initial, final = 0.0122993 1.19449e-10 Final line search alpha, max atom move = 1 1.19449e-10 Iterations, force evaluations = 413 825 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.113 | 1.113 | 1.113 | 0.0 | 85.40 Neigh | 0.0047641 | 0.0047641 | 0.0047641 | 0.0 | 0.37 Comm | 0.049247 | 0.049247 | 0.049247 | 0.0 | 3.78 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.03 Other | | 0.1357 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 35763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35763 -16.721224 -16.721224 -9.8096537 6.936791 -10.924869 -25.440883 -16.721224 0 35800 -16.721232 -16.721232 -0.11088826 -0.41227495 1.5097437 -1.4301335 -16.721232 0 35900 -16.721233 -16.721233 -0.012453076 -0.098028882 0.10561651 -0.044946856 -16.721233 0 36000 -16.721233 -16.721233 -0.000967945 -0.002133496 0.00050928809 -0.0012796271 -16.721233 0 36100 -16.721233 -16.721233 -1.8061446e-05 -2.1090362e-05 -1.6378559e-05 -1.6715415e-05 -16.721233 0 36200 -16.721233 -16.721233 -1.4096352e-07 -1.1983901e-06 -2.7078304e-07 1.0462826e-06 -16.721233 0 36233 -16.721233 -16.721233 -1.6034063e-08 -7.1202188e-08 -4.7771278e-08 7.0871276e-08 -16.721233 0 Loop time of 1.01752 on 1 procs for 470 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 = -16.7212244139 -16.721232647 -16.721232647 Force two-norm initial, final = 0.0174417 9.39398e-11 Force max component initial, final = 0.014965 4.18802e-11 Final line search alpha, max atom move = 1 4.18802e-11 Iterations, force evaluations = 470 939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89283 | 0.89283 | 0.89283 | 0.0 | 87.75 Neigh | 0.0020471 | 0.0020471 | 0.0020471 | 0.0 | 0.20 Comm | 0.026469 | 0.026469 | 0.026469 | 0.0 | 2.60 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.05 Other | | 0.09558 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36233 -16.722171 -16.722171 -7.9851498 8.2411693 -11.138204 -21.058414 -16.722171 0 36300 -16.722178 -16.722178 0.10989275 0.081739552 0.2036228 0.044315896 -16.722178 0 36400 -16.722179 -16.722179 0.017018515 -0.017351958 0.014366756 0.054040748 -16.722179 0 36500 -16.722179 -16.722179 0.0058884228 0.04552841 -0.0011599131 -0.026703229 -16.722179 0 36600 -16.722179 -16.722179 0.0070472895 0.010013075 0.004573285 0.0065555083 -16.722179 0 36636 -16.722179 -16.722179 -3.3060767e-07 2.2536869e-07 6.4934689e-07 -1.8665386e-06 -16.722179 0 Loop time of 0.610577 on 1 procs for 403 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 = -16.7221711777 -16.722178604 -16.722178604 Force two-norm initial, final = 0.0155463 1.32056e-08 Force max component initial, final = 0.0123866 3.11218e-09 Final line search alpha, max atom move = 0.5 1.55609e-09 Iterations, force evaluations = 403 805 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51805 | 0.51805 | 0.51805 | 0.0 | 84.85 Neigh | 0.0042717 | 0.0042717 | 0.0042717 | 0.0 | 0.70 Comm | 0.023016 | 0.023016 | 0.023016 | 0.0 | 3.77 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.07 Other | | 0.06472 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36636 -16.723115 -16.723115 -7.9576096 8.5465666 -11.43411 -20.985285 -16.723115 0 36700 -16.723122 -16.723122 0.26702006 -0.31186728 0.62580725 0.4871202 -16.723122 0 36800 -16.723122 -16.723122 0.032153983 0.073314353 0.036594691 -0.013447094 -16.723122 0 36900 -16.723122 -16.723122 0.011098699 -0.0074453338 -0.011964055 0.052705487 -16.723122 0 37000 -16.723122 -16.723122 -4.2775793e-05 -7.9210398e-05 2.1621442e-05 -7.0738424e-05 -16.723122 0 37100 -16.723122 -16.723122 0.0004844376 0.00034389034 0.00067705061 0.00043237185 -16.723122 0 37200 -16.723122 -16.723122 0.00010143254 0.00010343629 0.00010954786 9.1313454e-05 -16.723122 0 37300 -16.723122 -16.723122 9.1570793e-06 1.2541599e-05 6.7799721e-06 8.1496668e-06 -16.723122 0 37400 -16.723122 -16.723122 -3.0834752e-07 -2.4732715e-07 -4.1677079e-07 -2.6094463e-07 -16.723122 0 37467 -16.723122 -16.723122 5.18724e-08 1.6909796e-07 -3.6441971e-08 2.2961209e-08 -16.723122 0 Loop time of 2.38513 on 1 procs for 831 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 = -16.7231150868 -16.72312249 -16.72312249 Force two-norm initial, final = 0.0156395 1.03552e-10 Force max component initial, final = 0.0123431 9.94536e-11 Final line search alpha, max atom move = 1 9.94536e-11 Iterations, force evaluations = 831 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0513 | 2.0513 | 2.0513 | 0.0 | 86.00 Neigh | 0.012329 | 0.012329 | 0.012329 | 0.0 | 0.52 Comm | 0.092806 | 0.092806 | 0.092806 | 0.0 | 3.89 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.00099897 | 0.00099897 | 0.00099897 | 0.0 | 0.04 Other | | 0.2275 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63146 ave 63146 max 63146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63146 Ave neighs/atom = 544.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37467 -16.724053 -16.724053 -7.8942272 8.8540622 -11.718363 -20.81838 -16.724053 0 37500 -16.72406 -16.72406 0.2657693 -0.14683035 1.4881263 -0.54398803 -16.72406 0 37600 -16.72406 -16.72406 0.20401459 0.21285559 0.22422684 0.17496133 -16.72406 0 37700 -16.72406 -16.72406 0.078207217 -0.0031118522 0.12326445 0.11446905 -16.72406 0 37800 -16.72406 -16.72406 0.11045866 -0.01832891 0.1302033 0.21950158 -16.72406 0 37865 -16.72406 -16.72406 -9.3595625e-05 -0.00086895602 -0.00027816854 0.00086633768 -16.72406 0 Loop time of 1.31668 on 1 procs for 398 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 = -16.7240527086 -16.7240600246 -16.7240600246 Force two-norm initial, final = 0.0156843 1.74449e-06 Force max component initial, final = 0.0122445 5.11051e-07 Final line search alpha, max atom move = 0.5 2.55525e-07 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1508 | 1.1508 | 1.1508 | 0.0 | 87.40 Neigh | 0.004585 | 0.004585 | 0.004585 | 0.0 | 0.35 Comm | 0.040819 | 0.040819 | 0.040819 | 0.0 | 3.10 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.03 Other | | 0.1199 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63114 ave 63114 max 63114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63114 Ave neighs/atom = 544.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37865 -16.724979 -16.724979 -7.7927116 9.1623014 -11.989809 -20.550627 -16.724979 0 37900 -16.724986 -16.724986 -0.27894086 -0.89391098 0.12291972 -0.065831321 -16.724986 0 38000 -16.724987 -16.724987 0.0099638301 0.055178868 -0.0051472509 -0.020140127 -16.724987 0 38100 -16.724987 -16.724987 1.4405191e-05 1.7060591e-05 -0.0001436434 0.00016979838 -16.724987 0 38200 -16.724987 -16.724987 -1.3284015e-05 -1.891168e-05 -1.3452642e-05 -7.4877231e-06 -16.724987 0 38220 -16.724987 -16.724987 -1.7744247e-09 -1.1472444e-08 1.2357689e-08 -6.2085193e-09 -16.724987 0 Loop time of 0.680652 on 1 procs for 355 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 = -16.7249794591 -16.72498662 -16.72498662 Force two-norm initial, final = 0.0156781 5.57485e-10 Force max component initial, final = 0.0120866 1.13742e-10 Final line search alpha, max atom move = 0.5 5.68711e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57703 | 0.57703 | 0.57703 | 0.0 | 84.78 Neigh | 0.0052648 | 0.0052648 | 0.0052648 | 0.0 | 0.77 Comm | 0.022374 | 0.022374 | 0.022374 | 0.0 | 3.29 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.06 Other | | 0.07548 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 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 : 38220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38220 -16.72589 -16.72589 -7.6503541 9.4732658 -12.246047 -20.178281 -16.72589 0 38300 -16.725897 -16.725897 -0.0802335 -0.24364483 -0.016923976 0.019868305 -16.725897 0 38400 -16.725897 -16.725897 -8.5537604e-05 -0.00026701422 0.0012393737 -0.0012289723 -16.725897 0 38475 -16.725897 -16.725897 6.6512245e-05 -4.4201076e-05 8.7945285e-05 0.00015579253 -16.725897 0 Loop time of 0.878694 on 1 procs for 255 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 = -16.72589044 -16.7258973779 -16.7258973779 Force two-norm initial, final = 0.0156201 1.13518e-07 Force max component initial, final = 0.0118672 9.16252e-08 Final line search alpha, max atom move = 1 9.16252e-08 Iterations, force evaluations = 255 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7514 | 0.7514 | 0.7514 | 0.0 | 85.51 Neigh | 0.0044873 | 0.0044873 | 0.0044873 | 0.0 | 0.51 Comm | 0.028512 | 0.028512 | 0.028512 | 0.0 | 3.24 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.01 Modify | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.03 Other | | 0.09397 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 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 : 38475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38475 -16.72678 -16.72678 -7.4649856 9.7835952 -12.486224 -19.692328 -16.72678 0 38500 -16.726787 -16.726787 -1.2829161 0.40170388 -0.91642455 -3.3340276 -16.726787 0 38600 -16.726787 -16.726787 -0.063800589 -0.16108038 -0.097699083 0.067377692 -16.726787 0 38664 -16.726787 -16.726787 -0.00053544439 -0.00015899487 -0.00088384334 -0.00056349495 -16.726787 0 Loop time of 0.374269 on 1 procs for 189 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 = -16.7267804468 -16.7267870909 -16.7267870909 Force two-norm initial, final = 0.0155072 1.0377e-06 Force max component initial, final = 0.011581 5.19782e-07 Final line search alpha, max atom move = 1 5.19782e-07 Iterations, force evaluations = 189 378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31429 | 0.31429 | 0.31429 | 0.0 | 83.97 Neigh | 0.0049582 | 0.0049582 | 0.0049582 | 0.0 | 1.32 Comm | 0.011028 | 0.011028 | 0.011028 | 0.0 | 2.95 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.01 Modify | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.05 Other | | 0.04376 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 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 : 38664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38664 -16.727644 -16.727644 -7.2348927 10.093262 -12.709497 -19.088443 -16.727644 0 38700 -16.72765 -16.72765 -1.1861425 -0.76164691 -0.51493334 -2.2818472 -16.72765 0 38800 -16.72765 -16.72765 -0.0027890019 0.050264279 0.096337939 -0.15496922 -16.72765 0 38900 -16.72765 -16.72765 -0.0089868277 0.010352073 -0.015744633 -0.021567923 -16.72765 0 38979 -16.72765 -16.72765 -2.3480635e-05 0.00041179538 0.00016703386 -0.00064927115 -16.72765 0 Loop time of 0.635512 on 1 procs for 315 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 = -16.7276439677 -16.7276502487 -16.7276502487 Force two-norm initial, final = 0.0153398 1.2452e-06 Force max component initial, final = 0.0112255 3.81826e-07 Final line search alpha, max atom move = 1 3.81826e-07 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54405 | 0.54405 | 0.54405 | 0.0 | 85.61 Neigh | 0.0053749 | 0.0053749 | 0.0053749 | 0.0 | 0.85 Comm | 0.018876 | 0.018876 | 0.018876 | 0.0 | 2.97 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.05 Other | | 0.06678 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 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 : 38979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38979 -16.728476 -16.728476 -7.4185114 9.3176411 -13.144061 -18.429114 -16.728476 0 39000 -16.728481 -16.728481 0.016270795 0.0056782844 -0.084159621 0.12729372 -16.728481 0 39100 -16.728482 -16.728482 0.030839428 0.023696946 0.016577076 0.052244262 -16.728482 0 39200 -16.728482 -16.728482 -0.0059760353 -0.028627133 0.0069398873 0.0037591394 -16.728482 0 39300 -16.728482 -16.728482 -0.0015428827 -0.00020635088 -0.0041250463 -0.00029725109 -16.728482 0 39306 -16.728482 -16.728482 -0.00028925859 -0.00063436881 -0.00014142704 -9.1979905e-05 -16.728482 0 Loop time of 0.526772 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 = -16.7284758749 -16.7284817513 -16.7284817513 Force two-norm initial, final = 0.0149739 6.91437e-07 Force max component initial, final = 0.0108374 3.73021e-07 Final line search alpha, max atom move = 1 3.73021e-07 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44445 | 0.44445 | 0.44445 | 0.0 | 84.37 Neigh | 0.0044551 | 0.0044551 | 0.0044551 | 0.0 | 0.85 Comm | 0.019768 | 0.019768 | 0.019768 | 0.0 | 3.75 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.07 Other | | 0.05758 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 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 : 39306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39306 -16.72927 -16.72927 -6.6321956 10.698719 -13.095571 -17.499734 -16.72927 0 39400 -16.729275 -16.729275 -0.10408354 -0.15475542 0.064116794 -0.22161199 -16.729275 0 39500 -16.729275 -16.729275 -0.0075249062 -0.006078769 -0.015547689 -0.00094826113 -16.729275 0 39600 -16.729275 -16.729275 -7.511087e-06 0.00035967572 -0.0011399728 0.00075776386 -16.729275 0 39700 -16.729275 -16.729275 -7.3880977e-06 -8.2624524e-06 -8.5773143e-06 -5.3245265e-06 -16.729275 0 39793 -16.729275 -16.729275 2.0322365e-07 3.4398463e-07 1.1540509e-07 1.5028123e-07 -16.729275 0 Loop time of 0.820279 on 1 procs for 487 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 = -16.7292699233 -16.7292752876 -16.7292752876 Force two-norm initial, final = 0.0148371 3.88391e-10 Force max component initial, final = 0.0102905 2.02263e-10 Final line search alpha, max atom move = 1 2.02263e-10 Iterations, force evaluations = 487 973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69735 | 0.69735 | 0.69735 | 0.0 | 85.01 Neigh | 0.004046 | 0.004046 | 0.004046 | 0.0 | 0.49 Comm | 0.027916 | 0.027916 | 0.027916 | 0.0 | 3.40 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.06 Other | | 0.09034 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 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 : 39793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39793 -16.730019 -16.730019 -6.2521229 11.000566 -13.25308 -16.503854 -16.730019 0 39800 -16.730023 -16.730023 1.272652 -0.51719086 1.7081865 2.6269604 -16.730023 0 39900 -16.730024 -16.730024 0.015282515 -0.016207618 0.0099770886 0.052078074 -16.730024 0 40000 -16.730024 -16.730024 -0.00040141119 -0.0020055427 -0.0039342077 0.0047355168 -16.730024 0 40100 -16.730024 -16.730024 0.00064003098 0.00048166346 -9.6409747e-06 0.0014480705 -16.730024 0 40161 -16.730024 -16.730024 5.6781322e-07 2.6912993e-08 -1.7994023e-07 1.8564669e-06 -16.730024 0 Loop time of 0.64094 on 1 procs for 368 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 = -16.7300192623 -16.7300240821 -16.7300240821 Force two-norm initial, final = 0.0145068 8.64976e-08 Force max component initial, final = 0.00970464 2.28437e-08 Final line search alpha, max atom move = 0.5 1.14218e-08 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55573 | 0.55573 | 0.55573 | 0.0 | 86.71 Neigh | 0.0019979 | 0.0019979 | 0.0019979 | 0.0 | 0.31 Comm | 0.02144 | 0.02144 | 0.02144 | 0.0 | 3.35 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.07 Other | | 0.06122 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40161 -16.730717 -16.730717 -5.8189783 11.296084 -13.385435 -15.367585 -16.730717 0 40200 -16.730722 -16.730722 -0.2305 -0.14745398 -0.086300327 -0.45774568 -16.730722 0 40300 -16.730722 -16.730722 -0.022068331 -0.073004413 -0.040591348 0.047390767 -16.730722 0 40400 -16.730722 -16.730722 1.8718635e-05 -2.0166732e-05 1.8024299e-05 5.8298337e-05 -16.730722 0 40500 -16.730722 -16.730722 2.8027236e-06 3.3299098e-06 1.4947239e-06 3.5835371e-06 -16.730722 0 40548 -16.730722 -16.730722 1.6812571e-08 -2.4215918e-09 -9.7912786e-10 5.3838434e-08 -16.730722 0 Loop time of 0.649403 on 1 procs for 387 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 = -16.730717369 -16.7307216039 -16.7307216039 Force two-norm initial, final = 0.0141285 1.65385e-10 Force max component initial, final = 0.00903624 3.21752e-11 Final line search alpha, max atom move = 0.5 1.60876e-11 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56041 | 0.56041 | 0.56041 | 0.0 | 86.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022484 | 0.022484 | 0.022484 | 0.0 | 3.46 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.07 Other | | 0.06596 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63210 ave 63210 max 63210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63210 Ave neighs/atom = 544.914 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 : 40548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40548 -16.731358 -16.731358 -5.3311585 11.584212 -13.490697 -14.086991 -16.731358 0 40600 -16.731361 -16.731361 0.079454029 0.063193638 0.045758616 0.12940983 -16.731361 0 40700 -16.731361 -16.731361 0.00014537954 0.0037637711 -0.0015699027 -0.0017577298 -16.731361 0 40800 -16.731361 -16.731361 -4.3170158e-05 -3.3270396e-05 -5.8541727e-05 -3.7698351e-05 -16.731361 0 40900 -16.731361 -16.731361 -2.0602205e-08 -1.8605196e-07 7.4511367e-08 4.9733979e-08 -16.731361 0 40907 -16.731361 -16.731361 6.9403704e-10 4.3628955e-09 -1.9834211e-08 1.7553427e-08 -16.731361 0 Loop time of 0.565772 on 1 procs for 359 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 = -16.7313575322 -16.7313611541 -16.7313611541 Force two-norm initial, final = 0.0137091 7.1827e-11 Force max component initial, final = 0.00828303 1.52906e-11 Final line search alpha, max atom move = 1 1.52906e-11 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48977 | 0.48977 | 0.48977 | 0.0 | 86.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019812 | 0.019812 | 0.019812 | 0.0 | 3.50 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.07 Other | | 0.05573 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63210 ave 63210 max 63210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63210 Ave neighs/atom = 544.914 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 : 40907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40907 -16.731933 -16.731933 -4.787739 11.863045 -13.567115 -12.659148 -16.731933 0 41000 -16.731936 -16.731936 -0.29423288 -0.91044792 -0.055892941 0.083642211 -16.731936 0 41100 -16.731936 -16.731936 -0.07804265 -0.23860933 0.01801864 -0.013537258 -16.731936 0 41200 -16.731936 -16.731936 -0.042085004 -0.097320748 0.003926633 -0.032860898 -16.731936 0 41300 -16.731936 -16.731936 -0.00023055429 -0.0017358468 -0.0022931096 0.0033372935 -16.731936 0 41364 -16.731936 -16.731936 2.9508102e-08 -4.3741626e-07 7.5880121e-07 -2.3286064e-07 -16.731936 0 Loop time of 0.732001 on 1 procs for 457 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 = -16.7319329218 -16.7319359199 -16.7319359199 Force two-norm initial, final = 0.0132586 1.36242e-09 Force max component initial, final = 0.00797716 4.46165e-10 Final line search alpha, max atom move = 0.5 2.23083e-10 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62404 | 0.62404 | 0.62404 | 0.0 | 85.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027128 | 0.027128 | 0.027128 | 0.0 | 3.71 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.06 Other | | 0.08027 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 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 : 41364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41364 -16.732437 -16.732437 -4.1882729 12.130495 -13.613037 -11.082276 -16.732437 0 41400 -16.732439 -16.732439 0.36573203 0.69194318 0.16172816 0.24352474 -16.732439 0 41500 -16.732439 -16.732439 -0.028544165 -0.027235133 -0.043407933 -0.01498943 -16.732439 0 41600 -16.732439 -16.732439 0.0019878397 -0.0080321583 0.019451143 -0.0054554654 -16.732439 0 41700 -16.732439 -16.732439 0.0023880903 0.0065304639 -0.0045626598 0.0051964668 -16.732439 0 41793 -16.732439 -16.732439 1.1981473e-05 3.8738957e-05 4.5341038e-06 -7.3286402e-06 -16.732439 0 Loop time of 0.732524 on 1 procs for 429 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 = -16.7324366531 -16.732439037 -16.732439037 Force two-norm initial, final = 0.0127909 4.28891e-08 Force max component initial, final = 0.00800399 2.27757e-08 Final line search alpha, max atom move = 1 2.27757e-08 Iterations, force evaluations = 429 857 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63004 | 0.63004 | 0.63004 | 0.0 | 86.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025667 | 0.025667 | 0.025667 | 0.0 | 3.50 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.07 Other | | 0.07621 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 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 : 41793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41793 -16.732862 -16.732862 -3.5328525 12.384336 -13.626963 -9.3559302 -16.732862 0 41800 -16.732863 -16.732863 -1.0637997 -4.4159886 0.014139391 1.2104501 -16.732863 0 41900 -16.732864 -16.732864 0.26733772 0.13975974 0.31326025 0.34899316 -16.732864 0 42000 -16.732864 -16.732864 -0.019717217 -0.057169214 0.0032470217 -0.0052294599 -16.732864 0 42100 -16.732864 -16.732864 -0.0032864529 -0.024051557 0.00092385096 0.013268347 -16.732864 0 42191 -16.732864 -16.732864 0.00010708025 0.00014102658 0.00011990788 6.0306301e-05 -16.732864 0 Loop time of 0.939327 on 1 procs for 398 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 = -16.7328618596 -16.7328636625 -16.7328636625 Force two-norm initial, final = 0.0123251 1.00219e-06 Force max component initial, final = 0.00801203 2.47429e-07 Final line search alpha, max atom move = 0.5 1.23715e-07 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72377 | 0.72377 | 0.72377 | 0.0 | 77.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069643 | 0.069643 | 0.069643 | 0.0 | 7.41 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.04 Other | | 0.1454 | | | 15.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 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 : 42191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42191 -16.733202 -16.733202 -2.8221393 12.622202 -13.607513 -7.4811063 -16.733202 0 42200 -16.733203 -16.733203 -0.19710168 0.13415321 -0.29168554 -0.4337727 -16.733203 0 42300 -16.733203 -16.733203 -0.0096679914 -0.013092861 -0.0012881744 -0.014622939 -16.733203 0 42398 -16.733203 -16.733203 -0.0041545841 -0.0003287932 -0.0075762171 -0.004558742 -16.733203 0 Loop time of 0.32321 on 1 procs for 207 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 = -16.7332017757 -16.7332030567 -16.7332030567 Force two-norm initial, final = 0.0118856 5.66051e-06 Force max component initial, final = 0.00800048 4.45453e-06 Final line search alpha, max atom move = 1 4.45453e-06 Iterations, force evaluations = 207 414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27586 | 0.27586 | 0.27586 | 0.0 | 85.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011982 | 0.011982 | 0.011982 | 0.0 | 3.71 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.07 Other | | 0.03507 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 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 : 42398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42398 -16.73345 -16.73345 -2.0619757 12.840869 -13.561511 -5.4652849 -16.73345 0 42400 -16.73345 -16.73345 -0.84075924 -0.53116818 -1.3304879 -0.66062165 -16.73345 0 42500 -16.733451 -16.733451 -0.0095899692 0.02968594 -0.043107007 -0.015348841 -16.733451 0 42600 -16.733451 -16.733451 0.00010198052 -5.3231398e-05 0.00023405454 0.00012511841 -16.733451 0 42682 -16.733451 -16.733451 -6.3144016e-07 -8.3571338e-07 1.1427348e-05 -1.2485955e-05 -16.733451 0 Loop time of 0.425083 on 1 procs for 284 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7334498239 -16.7334506722 -16.7334506722 Force two-norm initial, final = 0.0115069 1.09324e-08 Force max component initial, final = 0.00797333 7.34099e-09 Final line search alpha, max atom move = 1 7.34099e-09 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36369 | 0.36369 | 0.36369 | 0.0 | 85.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015766 | 0.015766 | 0.015766 | 0.0 | 3.71 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.01 Modify | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.07 Other | | 0.04528 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63274 ave 63274 max 63274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63274 Ave neighs/atom = 545.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42682 -16.7336 -16.7336 -1.2417495 13.039036 -13.465075 -3.2992096 -16.7336 0 42700 -16.7336 -16.7336 -0.054167585 -0.012883975 -0.04643588 -0.1031829 -16.7336 0 42800 -16.7336 -16.7336 0.01807252 0.010313052 0.021097488 0.022807022 -16.7336 0 42900 -16.7336 -16.7336 -4.4386435e-06 3.2581721e-06 -4.4191129e-06 -1.215499e-05 -16.7336 0 43000 -16.7336 -16.7336 5.7218406e-08 4.50104e-08 5.6709085e-08 6.9935731e-08 -16.7336 0 43059 -16.7336 -16.7336 1.377228e-09 -9.357e-10 -2.3906264e-09 7.4580104e-09 -16.7336 0 Loop time of 1.19317 on 1 procs for 377 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 = -16.7335997159 -16.7336002504 -16.7336002504 Force two-norm initial, final = 0.0112141 4.91341e-12 Force max component initial, final = 0.00791656 4.38482e-12 Final line search alpha, max atom move = 1 4.38482e-12 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.978 | 0.978 | 0.978 | 0.0 | 81.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039101 | 0.039101 | 0.039101 | 0.0 | 3.28 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.04 Other | | 0.1755 | | | 14.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63274 ave 63274 max 63274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63274 Ave neighs/atom = 545.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43059 -16.733646 -16.733646 -0.37696837 13.212958 -13.340741 -1.0031225 -16.733646 0 43100 -16.733646 -16.733646 -0.0085167768 0.0044753523 -0.0079721188 -0.022053564 -16.733646 0 43200 -16.733646 -16.733646 -0.00094140934 6.3394298e-05 -0.0021510749 -0.00073654744 -16.733646 0 43300 -16.733646 -16.733646 2.0852078e-06 -1.2080384e-06 4.8994586e-06 2.5642034e-06 -16.733646 0 43400 -16.733646 -16.733646 5.6473569e-09 -1.6877251e-09 1.0433522e-08 8.1962736e-09 -16.733646 0 43417 -16.733646 -16.733646 5.6747369e-10 2.6519933e-09 -3.3158543e-10 -6.179868e-10 -16.733646 0 Loop time of 0.731715 on 1 procs for 358 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 = -16.7336455517 -16.7336459217 -16.7336459217 Force two-norm initial, final = 0.0110573 1.92916e-12 Force max component initial, final = 0.00784342 1.55911e-12 Final line search alpha, max atom move = 1 1.55911e-12 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61788 | 0.61788 | 0.61788 | 0.0 | 84.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023082 | 0.023082 | 0.023082 | 0.0 | 3.15 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.06 Other | | 0.09024 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63274 ave 63274 max 63274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63274 Ave neighs/atom = 545.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43417 -16.733592 -16.733592 0.45013084 -13.209943 13.364553 1.195782 -16.733592 0 43500 -16.733592 -16.733592 0.00028827501 0.00044759025 0.00033603489 8.1199895e-05 -16.733592 0 43600 -16.733592 -16.733592 1.3097121e-06 4.7026924e-06 -2.2960253e-06 1.5224692e-06 -16.733592 0 43642 -16.733592 -16.733592 -4.3760476e-06 -4.4769326e-06 -2.9918796e-06 -5.6593305e-06 -16.733592 0 Loop time of 0.398185 on 1 procs for 225 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 = -16.733591925 -16.733592302 -16.733592302 Force two-norm initial, final = 0.0110736 4.63248e-09 Force max component initial, final = 0.00785741 3.32728e-09 Final line search alpha, max atom move = 1 3.32728e-09 Iterations, force evaluations = 225 450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33686 | 0.33686 | 0.33686 | 0.0 | 84.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015034 | 0.015034 | 0.015034 | 0.0 | 3.78 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.07 Other | | 0.04596 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63274 ave 63274 max 63274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63274 Ave neighs/atom = 545.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43642 -16.733435 -16.733435 1.3138688 -13.055886 13.509956 3.4875362 -16.733435 0 43700 -16.733435 -16.733435 -0.0051696058 -0.024818851 0.020770355 -0.011460321 -16.733435 0 43800 -16.733435 -16.733435 0.00038042071 0.00051027086 0.00028624185 0.00034474942 -16.733435 0 43900 -16.733435 -16.733435 1.1227828e-06 1.8049971e-06 2.5211009e-07 1.3112413e-06 -16.733435 0 44000 -16.733435 -16.733435 2.241653e-08 -4.4374342e-07 1.3147129e-07 3.7952172e-07 -16.733435 0 44072 -16.733435 -16.733435 1.8974529e-09 1.1528375e-09 9.9913209e-10 3.5403892e-09 -16.733435 0 Loop time of 0.834368 on 1 procs for 430 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 = -16.7334347248 -16.7334352799 -16.7334352799 Force two-norm initial, final = 0.011262 2.61003e-12 Force max component initial, final = 0.00794291 2.0815e-12 Final line search alpha, max atom move = 1 2.0815e-12 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70855 | 0.70855 | 0.70855 | 0.0 | 84.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027196 | 0.027196 | 0.027196 | 0.0 | 3.26 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.06 Other | | 0.09802 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63274 ave 63274 max 63274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63274 Ave neighs/atom = 545.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44072 -16.73318 -16.73318 2.1309637 -12.876016 13.618823 5.6500843 -16.73318 0 44100 -16.733181 -16.733181 0.17594107 0.041735676 0.33131145 0.15477608 -16.733181 0 44200 -16.733181 -16.733181 0.010610359 0.01366293 0.0098785458 0.0082896026 -16.733181 0 44300 -16.733181 -16.733181 0.00050206644 0.00080015108 -4.5909742e-05 0.00075195797 -16.733181 0 44304 -16.733181 -16.733181 -0.00042028941 -0.00067139191 -0.00092736008 0.00033788377 -16.733181 0 Loop time of 0.740688 on 1 procs for 232 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 = -16.7331798752 -16.7331807563 -16.7331807563 Force two-norm initial, final = 0.0115792 7.11468e-07 Force max component initial, final = 0.00800696 5.45208e-07 Final line search alpha, max atom move = 1 5.45208e-07 Iterations, force evaluations = 232 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66893 | 0.66893 | 0.66893 | 0.0 | 90.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014044 | 0.014044 | 0.014044 | 0.0 | 1.90 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.04 Other | | 0.05735 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63210 ave 63210 max 63210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63210 Ave neighs/atom = 544.914 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 : 44304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44304 -16.732834 -16.732834 2.8976365 -12.673626 13.690387 7.6761486 -16.732834 0 44400 -16.732835 -16.732835 -0.011450498 -0.031569017 0.00074662619 -0.0035291039 -16.732835 0 44500 -16.732835 -16.732835 0.00042454758 0.00077957631 0.00028892248 0.00020514395 -16.732835 0 44600 -16.732835 -16.732835 -5.1536642e-06 -2.3249878e-06 -1.1919402e-05 -1.2166027e-06 -16.732835 0 44700 -16.732835 -16.732835 6.197326e-07 9.0174477e-07 8.9496799e-07 6.2485043e-08 -16.732835 0 44709 -16.732835 -16.732835 -3.8519616e-07 -3.5172877e-07 -3.4848446e-07 -4.5537524e-07 -16.732835 0 Loop time of 1.28475 on 1 procs for 405 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 = -16.7328336887 -16.7328350131 -16.7328350131 Force two-norm initial, final = 0.0119863 4.29626e-10 Force max component initial, final = 0.00804911 2.67732e-10 Final line search alpha, max atom move = 1 2.67732e-10 Iterations, force evaluations = 405 809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1533 | 1.1533 | 1.1533 | 0.0 | 89.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024809 | 0.024809 | 0.024809 | 0.0 | 1.93 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.04 Other | | 0.1061 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63210 ave 63210 max 63210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63210 Ave neighs/atom = 544.914 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 : 44709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44709 -16.732403 -16.732403 3.6125898 -12.449296 13.727975 9.5590902 -16.732403 0 44800 -16.732405 -16.732405 0.0066935559 -0.12585749 0.040743377 0.10519478 -16.732405 0 44900 -16.732405 -16.732405 -0.0030338514 -9.2248692e-05 0.0060891465 -0.015098452 -16.732405 0 44989 -16.732405 -16.732405 -0.00045402485 0.0012665289 0.0010963312 -0.0037249347 -16.732405 0 Loop time of 0.42427 on 1 procs for 280 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 = -16.7324027578 -16.7324046125 -16.7324046125 Force two-norm initial, final = 0.0124478 2.48661e-06 Force max component initial, final = 0.00807131 2.19005e-06 Final line search alpha, max atom move = 1 2.19005e-06 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36369 | 0.36369 | 0.36369 | 0.0 | 85.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015737 | 0.015737 | 0.015737 | 0.0 | 3.71 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.01 Modify | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.06 Other | | 0.04453 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63210 ave 63210 max 63210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63210 Ave neighs/atom = 544.914 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 : 44989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44989 -16.731894 -16.731894 4.2723117 -12.206333 13.730801 11.292467 -16.731894 0 45000 -16.731896 -16.731896 -0.65564526 -0.10204872 -0.90357604 -0.96131101 -16.731896 0 45100 -16.731896 -16.731896 0.012682954 0.042825992 -0.0055650584 0.00078792983 -16.731896 0 45200 -16.731896 -16.731896 1.649111e-05 -4.5284226e-06 2.9318963e-05 2.468279e-05 -16.731896 0 45300 -16.731896 -16.731896 -1.0468742e-06 -7.2158469e-07 -1.7052721e-06 -7.1376589e-07 -16.731896 0 45400 -16.731896 -16.731896 -1.0340543e-07 -8.2517757e-08 -5.4282436e-08 -1.7341611e-07 -16.731896 0 45500 -16.731896 -16.731896 1.921948e-09 1.7292894e-09 3.1037702e-10 3.7261776e-09 -16.731896 0 45530 -16.731896 -16.731896 -5.7004013e-10 -5.8372159e-10 -9.7153226e-10 -1.5486655e-10 -16.731896 0 Loop time of 0.896507 on 1 procs for 541 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 = -16.7318938586 -16.7318963024 -16.7318963024 Force two-norm initial, final = 0.0129319 8.2557e-13 Force max component initial, final = 0.0080731 5.71206e-13 Final line search alpha, max atom move = 1 5.71206e-13 Iterations, force evaluations = 541 1081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77162 | 0.77162 | 0.77162 | 0.0 | 86.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031597 | 0.031597 | 0.031597 | 0.0 | 3.52 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.07 Other | | 0.09254 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63210 ave 63210 max 63210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63210 Ave neighs/atom = 544.914 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 : 45530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45530 -16.731314 -16.731314 4.8774946 -11.950311 13.697664 12.885131 -16.731314 0 45600 -16.731317 -16.731317 -0.051419057 -0.058284717 -0.066795166 -0.029177286 -16.731317 0 45700 -16.731317 -16.731317 -2.6444379e-05 -0.00023736523 0.0001511036 6.9284886e-06 -16.731317 0 45800 -16.731317 -16.731317 -3.5682858e-07 -1.9240247e-06 2.764349e-06 -1.91081e-06 -16.731317 0 45900 -16.731317 -16.731317 -1.8245491e-09 -3.8723432e-09 -2.884091e-09 1.2827868e-09 -16.731317 0 45909 -16.731317 -16.731317 1.0582329e-08 1.0648795e-09 1.5843439e-08 1.483867e-08 -16.731317 0 Loop time of 0.702774 on 1 procs for 379 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 = -16.7313138621 -16.7313169267 -16.7313169267 Force two-norm initial, final = 0.0134178 1.28466e-11 Force max component initial, final = 0.00805376 9.31525e-12 Final line search alpha, max atom move = 1 9.31525e-12 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61435 | 0.61435 | 0.61435 | 0.0 | 87.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022464 | 0.022464 | 0.022464 | 0.0 | 3.20 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.05 Other | | 0.06547 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63226 ave 63226 max 63226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63226 Ave neighs/atom = 545.052 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 : 45909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45909 -16.73067 -16.73067 5.4263558 -11.679772 13.633287 14.325553 -16.73067 0 46000 -16.730673 -16.730673 -0.15158236 -0.058294857 -0.70274843 0.30629621 -16.730673 0 46100 -16.730673 -16.730673 0.00013675365 -0.00142474 -0.0008076566 0.0026426576 -16.730673 0 46200 -16.730673 -16.730673 0.000372539 9.8934422e-05 0.00065527281 0.00036340976 -16.730673 0 46300 -16.730673 -16.730673 8.4789612e-06 -7.5446097e-07 1.1214135e-05 1.4977209e-05 -16.730673 0 46395 -16.730673 -16.730673 3.5975111e-08 1.6313319e-08 5.573145e-08 3.5880564e-08 -16.730673 0 Loop time of 1.06101 on 1 procs for 486 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 = -16.7306696508 -16.730673345 -16.730673345 Force two-norm initial, final = 0.0138834 4.37436e-11 Force max component initial, final = 0.00842312 3.27685e-11 Final line search alpha, max atom move = 1 3.27685e-11 Iterations, force evaluations = 486 971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9325 | 0.9325 | 0.9325 | 0.0 | 87.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029418 | 0.029418 | 0.029418 | 0.0 | 2.77 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.05 Other | | 0.09844 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63226 ave 63226 max 63226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63226 Ave neighs/atom = 545.052 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 : 46395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46395 -16.729968 -16.729968 5.9195163 -11.398162 13.53818 15.618531 -16.729968 0 46400 -16.729971 -16.729971 -2.130029 -6.5676909 11.156193 -10.978589 -16.729971 0 46500 -16.729972 -16.729972 0.0072649611 0.0056767749 0.0050866012 0.011031507 -16.729972 0 46581 -16.729972 -16.729972 0.00028234484 0.0009796925 -2.4765601e-05 -0.00010789237 -16.729972 0 Loop time of 0.323207 on 1 procs for 186 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7299680485 -16.7299723604 -16.7299723604 Force two-norm initial, final = 0.0143157 5.83433e-07 Force max component initial, final = 0.00918358 5.76091e-07 Final line search alpha, max atom move = 1 5.76091e-07 Iterations, force evaluations = 186 372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2847 | 0.2847 | 0.2847 | 0.0 | 88.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099068 | 0.0099068 | 0.0099068 | 0.0 | 3.07 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.06 Other | | 0.02836 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63274 ave 63274 max 63274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63274 Ave neighs/atom = 545.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46581 -16.729216 -16.729216 6.3579464 -11.106513 13.414071 16.766281 -16.729216 0 46600 -16.72922 -16.72922 -1.8111051 0.48721687 -1.1595609 -4.7609713 -16.72922 0 46700 -16.729221 -16.729221 -0.0012279648 -0.012214489 -0.041274597 0.049805191 -16.729221 0 46800 -16.729221 -16.729221 -8.5660185e-06 -2.0229066e-05 1.1870692e-05 -1.7339682e-05 -16.729221 0 46900 -16.729221 -16.729221 -2.1863086e-05 -8.0699778e-06 -1.9668517e-05 -3.7850763e-05 -16.729221 0 46941 -16.729221 -16.729221 8.7267953e-09 3.0320263e-07 -1.3109746e-07 -1.4592479e-07 -16.729221 0 Loop time of 0.554211 on 1 procs for 360 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 = -16.7292157572 -16.7292206574 -16.7292206574 Force two-norm initial, final = 0.0147047 5.36757e-10 Force max component initial, final = 0.0098587 1.78298e-10 Final line search alpha, max atom move = 0.5 8.91488e-11 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47189 | 0.47189 | 0.47189 | 0.0 | 85.15 Neigh | 0.0019908 | 0.0019908 | 0.0019908 | 0.0 | 0.36 Comm | 0.020728 | 0.020728 | 0.020728 | 0.0 | 3.74 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.07 Other | | 0.05916 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63274 ave 63274 max 63274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63274 Ave neighs/atom = 545.466 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 : 46941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46941 -16.728419 -16.728419 6.7419388 -10.809609 13.262898 17.772528 -16.728419 0 47000 -16.728425 -16.728425 0.56537455 -0.53601595 0.1182614 2.1138782 -16.728425 0 47100 -16.728425 -16.728425 -0.00026612438 0.0081818222 -0.00043233469 -0.0085478607 -16.728425 0 47200 -16.728425 -16.728425 -7.0885978e-05 -7.0159729e-05 -0.0002306897 8.8191494e-05 -16.728425 0 47288 -16.728425 -16.728425 7.2823874e-06 1.6465425e-05 4.9052965e-06 4.7644095e-07 -16.728425 0 Loop time of 0.652842 on 1 procs for 347 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 = -16.7284193036 -16.7284247493 -16.7284247493 Force two-norm initial, final = 0.0150444 1.23657e-08 Force max component initial, final = 0.0104507 9.68273e-09 Final line search alpha, max atom move = 1 9.68273e-09 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5397 | 0.5397 | 0.5397 | 0.0 | 82.67 Neigh | 0.0019851 | 0.0019851 | 0.0019851 | 0.0 | 0.30 Comm | 0.05177 | 0.05177 | 0.05177 | 0.0 | 7.93 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.05 Other | | 0.05896 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63210 ave 63210 max 63210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63210 Ave neighs/atom = 544.914 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 : 47288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47288 -16.727586 -16.727586 7.5322934 -9.4302635 13.316838 18.710306 -16.727586 0 47300 -16.72759 -16.72759 0.12449419 -0.35056731 -0.84351398 1.5675639 -16.72759 0 47400 -16.727591 -16.727591 -0.29736007 -0.0018525047 -0.05823337 -0.83199433 -16.727591 0 47500 -16.727591 -16.727591 -0.043368745 -0.042643106 -0.10130306 0.013839934 -16.727591 0 47600 -16.727591 -16.727591 -0.00027426288 -0.00011863313 0.00463287 -0.0053370256 -16.727591 0 47700 -16.727591 -16.727591 -2.8859023e-05 -4.3952228e-05 -0.00019313465 0.0001505098 -16.727591 0 47800 -16.727591 -16.727591 1.0743988e-06 4.5393902e-07 -6.7536157e-06 9.522873e-06 -16.727591 0 47900 -16.727591 -16.727591 3.0818703e-09 8.7071187e-10 3.7234691e-09 4.6514299e-09 -16.727591 0 47922 -16.727591 -16.727591 -6.014549e-10 -1.4890112e-09 -2.0206953e-09 1.7053418e-09 -16.727591 0 Loop time of 1.04497 on 1 procs for 634 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7275855156 -16.7275914757 -16.7275914757 Force two-norm initial, final = 0.015189 1.84501e-12 Force max component initial, final = 0.0110024 1.18826e-12 Final line search alpha, max atom move = 1 1.18826e-12 Iterations, force evaluations = 634 1267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89727 | 0.89727 | 0.89727 | 0.0 | 85.87 Neigh | 0.003057 | 0.003057 | 0.003057 | 0.0 | 0.29 Comm | 0.03677 | 0.03677 | 0.03677 | 0.0 | 3.52 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.07 Other | | 0.107 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63210 ave 63210 max 63210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63210 Ave neighs/atom = 544.914 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 : 47922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47922 -16.726721 -16.726721 7.3511927 -10.206129 12.88359 19.376117 -16.726721 0 48000 -16.726727 -16.726727 0.17568145 0.44935091 0.2837298 -0.20603635 -16.726727 0 48100 -16.726727 -16.726727 -0.000805488 0.0037743463 -0.0072215607 0.0010307504 -16.726727 0 48200 -16.726727 -16.726727 -0.00019316809 -0.0002615822 -0.00030916268 -8.7594075e-06 -16.726727 0 48300 -16.726727 -16.726727 -2.5957043e-05 -1.4651964e-05 -1.8848488e-05 -4.4370678e-05 -16.726727 0 48369 -16.726727 -16.726727 2.6245912e-06 2.7604679e-06 2.0745009e-06 3.0388049e-06 -16.726727 0 Loop time of 0.866508 on 1 procs for 447 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 = -16.7267205891 -16.7267269551 -16.7267269551 Force two-norm initial, final = 0.0155585 3.83887e-09 Force max component initial, final = 0.0113943 1.78698e-09 Final line search alpha, max atom move = 1 1.78698e-09 Iterations, force evaluations = 447 893 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7599 | 0.7599 | 0.7599 | 0.0 | 87.70 Neigh | 0.0020018 | 0.0020018 | 0.0020018 | 0.0 | 0.23 Comm | 0.0263 | 0.0263 | 0.0263 | 0.0 | 3.04 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.05 Other | | 0.07773 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 48369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48369 -16.72583 -16.72583 8.0415021 -9.1646088 12.688129 20.600987 -16.72583 0 48400 -16.725837 -16.725837 0.74871889 -0.60566495 1.4202818 1.4315398 -16.725837 0 48500 -16.725837 -16.725837 0.13202022 0.32038592 0.09568091 -0.020006165 -16.725837 0 48600 -16.725837 -16.725837 -0.0016551991 -0.023151275 0.0050714955 0.013114182 -16.725837 0 48700 -16.725837 -16.725837 -0.00010918208 0.0003200008 -0.00047118194 -0.00017636512 -16.725837 0 48746 -16.725837 -16.725837 1.2622732e-07 -9.1166622e-05 9.8152431e-05 -6.6071269e-06 -16.725837 0 Loop time of 0.626156 on 1 procs for 377 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 = -16.7258304201 -16.7258372754 -16.7258372754 Force two-norm initial, final = 0.0158643 1.5722e-07 Force max component initial, final = 0.012115 5.7722e-08 Final line search alpha, max atom move = 1 5.7722e-08 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54002 | 0.54002 | 0.54002 | 0.0 | 86.24 Neigh | 0.0025392 | 0.0025392 | 0.0025392 | 0.0 | 0.41 Comm | 0.021497 | 0.021497 | 0.021497 | 0.0 | 3.43 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.01 Modify | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.06 Other | | 0.06161 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 48746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48746 -16.72492 -16.72492 7.7664632 -9.5858795 12.419988 20.465281 -16.72492 0 48800 -16.724927 -16.724927 0.31945548 0.40057321 0.74832657 -0.19053333 -16.724927 0 48900 -16.724927 -16.724927 0.047124199 0.17293748 -0.084239914 0.052675031 -16.724927 0 49000 -16.724927 -16.724927 0.0051846178 -0.00050808557 0.0092464958 0.0068154431 -16.724927 0 49100 -16.724927 -16.724927 9.6549828e-07 1.4825756e-05 -3.5106716e-05 2.3177455e-05 -16.724927 0 49101 -16.724927 -16.724927 9.6549828e-07 1.4825756e-05 -3.5106716e-05 2.3177455e-05 -16.724927 0 Loop time of 0.562845 on 1 procs for 355 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 = -16.7249201021 -16.7249271202 -16.7249271202 Force two-norm initial, final = 0.0158396 1.91228e-07 Force max component initial, final = 0.0120356 4.03206e-08 Final line search alpha, max atom move = 0.5 2.01603e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4822 | 0.4822 | 0.4822 | 0.0 | 85.67 Neigh | 0.0019689 | 0.0019689 | 0.0019689 | 0.0 | 0.35 Comm | 0.020249 | 0.020249 | 0.020249 | 0.0 | 3.60 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.06 Other | | 0.05798 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63178 ave 63178 max 63178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63178 Ave neighs/atom = 544.638 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 : 49101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49101 -16.723994 -16.723994 7.9090828 -9.2732324 12.161831 20.83865 -16.723994 0 49200 -16.724001 -16.724001 -0.25620755 -0.77483604 -0.11632006 0.12253346 -16.724001 0 49300 -16.724002 -16.724002 -0.010273606 0.010856661 -0.023719206 -0.017958273 -16.724002 0 49400 -16.724002 -16.724002 -0.0024185493 -0.0050744417 -0.0013249027 -0.00085630365 -16.724002 0 49423 -16.724002 -16.724002 0.00036479942 0.00097624194 0.0011511357 -0.0010329794 -16.724002 0 Loop time of 0.588211 on 1 procs for 322 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 = -16.7239943019 -16.7240015408 -16.7240015408 Force two-norm initial, final = 0.0158974 1.22104e-06 Force max component initial, final = 0.0122556 6.77015e-07 Final line search alpha, max atom move = 1 6.77015e-07 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49734 | 0.49734 | 0.49734 | 0.0 | 84.55 Neigh | 0.0020168 | 0.0020168 | 0.0020168 | 0.0 | 0.34 Comm | 0.037242 | 0.037242 | 0.037242 | 0.0 | 6.33 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.05 Other | | 0.05122 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 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 : 49423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49423 -16.723058 -16.723058 8.4693721 -8.5007501 12.529908 21.378958 -16.723058 0 49500 -16.723066 -16.723066 0.14986734 0.048684723 0.56590518 -0.16498788 -16.723066 0 49600 -16.723066 -16.723066 0.00059315437 0.0067232712 0.0016116367 -0.0065554448 -16.723066 0 49700 -16.723066 -16.723066 -0.00012671213 6.6560807e-06 -0.00024851688 -0.0001382756 -16.723066 0 49800 -16.723066 -16.723066 -2.6297087e-05 -1.0257424e-05 -5.1694236e-05 -1.6939601e-05 -16.723066 0 49900 -16.723066 -16.723066 -5.3520727e-06 -4.8118087e-06 -9.387242e-06 -1.8571674e-06 -16.723066 0 50000 -16.723066 -16.723066 -1.8733147e-07 -3.1810681e-07 -3.0699314e-08 -2.1318828e-07 -16.723066 0 50087 -16.723066 -16.723066 1.0145971e-09 2.9100058e-09 9.6575225e-11 3.7210161e-11 -16.723066 0 Loop time of 1.18739 on 1 procs for 664 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 = -16.7230583965 -16.723065886 -16.723065886 Force two-norm initial, final = 0.0161146 2.79105e-12 Force max component initial, final = 0.0125738 1.71161e-12 Final line search alpha, max atom move = 1 1.71161e-12 Iterations, force evaluations = 664 1327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0093 | 1.0093 | 1.0093 | 0.0 | 85.00 Neigh | 0.0019782 | 0.0019782 | 0.0019782 | 0.0 | 0.17 Comm | 0.039147 | 0.039147 | 0.039147 | 0.0 | 3.30 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.06 Other | | 0.1361 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63194 ave 63194 max 63194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63194 Ave neighs/atom = 544.776 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 : 50087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50087 -16.722117 -16.722117 8.0688575 -8.6494457 11.593962 21.262056 -16.722117 0 50100 -16.722123 -16.722123 6.0038423 9.3393105 6.6940979 1.9781184 -16.722123 0 50200 -16.722125 -16.722125 0.0038782459 0.0011784712 -0.0061193735 0.01657564 -16.722125 0 50216 -16.722125 -16.722125 -0.0097944895 -0.0097835278 -0.011778191 -0.0078217503 -16.722125 0 Loop time of 0.275286 on 1 procs for 129 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7221171246 -16.7221246805 -16.7221246805 Force two-norm initial, final = 0.0158487 1.08672e-05 Force max component initial, final = 0.0125056 6.92762e-06 Final line search alpha, max atom move = 1 6.92762e-06 Iterations, force evaluations = 129 257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2272 | 0.2272 | 0.2272 | 0.0 | 82.53 Neigh | 0.0019588 | 0.0019588 | 0.0019588 | 0.0 | 0.71 Comm | 0.0069239 | 0.0069239 | 0.0069239 | 0.0 | 2.52 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.04 Other | | 0.03904 | | | 14.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50216 -16.721175 -16.721175 8.0810395 -8.3480598 11.277051 21.314128 -16.721175 0 50300 -16.721182 -16.721182 -0.29687024 -1.1107142 -0.16726621 0.3873697 -16.721182 0 50354 -16.721182 -16.721182 -0.0025888371 -0.0037539654 -0.00051414121 -0.0034984047 -16.721182 0 Loop time of 0.23097 on 1 procs for 138 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 = -16.7211749499 -16.7211824375 -16.7211824375 Force two-norm initial, final = 0.0157408 3.85918e-06 Force max component initial, final = 0.0125367 2.20817e-06 Final line search alpha, max atom move = 1 2.20817e-06 Iterations, force evaluations = 138 276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19427 | 0.19427 | 0.19427 | 0.0 | 84.11 Neigh | 0.0019619 | 0.0019619 | 0.0019619 | 0.0 | 0.85 Comm | 0.0087726 | 0.0087726 | 0.0087726 | 0.0 | 3.80 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.06 Other | | 0.0258 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63114 ave 63114 max 63114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63114 Ave neighs/atom = 544.086 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 : 50354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50354 -16.720235 -16.720235 8.5391942 -7.7850546 11.002279 22.400358 -16.720235 0 50400 -16.720242 -16.720242 -0.60943434 -0.85408678 0.27837544 -1.2525917 -16.720242 0 50500 -16.720243 -16.720243 0.091245365 -0.16946277 -0.024954932 0.4681538 -16.720243 0 50600 -16.720243 -16.720243 0.00099339441 0.03373373 -0.071680105 0.040926558 -16.720243 0 50700 -16.720243 -16.720243 0.025148006 0.013139238 0.055302288 0.0070024907 -16.720243 0 50800 -16.720243 -16.720243 -0.00020478981 -0.00062004924 -9.022826e-05 9.5908077e-05 -16.720243 0 50900 -16.720243 -16.720243 -0.0001158042 -9.2669292e-05 -0.00028417153 2.9428212e-05 -16.720243 0 50956 -16.720243 -16.720243 -1.3355759e-05 -4.5767813e-05 1.3000646e-05 -7.3001115e-06 -16.720243 0 Loop time of 1.21096 on 1 procs for 602 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 = -16.7202350269 -16.7202426733 -16.7202426733 Force two-norm initial, final = 0.0160981 2.88089e-08 Force max component initial, final = 0.013176 2.69226e-08 Final line search alpha, max atom move = 1 2.69226e-08 Iterations, force evaluations = 602 1203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.034 | 1.034 | 1.034 | 0.0 | 85.39 Neigh | 0.001967 | 0.001967 | 0.001967 | 0.0 | 0.16 Comm | 0.056365 | 0.056365 | 0.056365 | 0.0 | 4.65 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.05 Other | | 0.1178 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63114 ave 63114 max 63114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63114 Ave neighs/atom = 544.086 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 : 50956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50956 -16.719302 -16.719302 8.0377429 -7.72306 10.653026 21.183263 -16.719302 0 51000 -16.719309 -16.719309 0.14070254 -0.04490245 -0.18429179 0.65130187 -16.719309 0 51100 -16.719309 -16.719309 0.05061819 0.029868702 -0.029714732 0.1517006 -16.719309 0 51200 -16.719309 -16.719309 0.00016226913 0.0050668487 -0.018475578 0.013895537 -16.719309 0 51300 -16.719309 -16.719309 -0.0016197693 -0.0022036326 -0.00051316364 -0.0021425115 -16.719309 0 51330 -16.719309 -16.719309 2.1885011e-07 -1.4003733e-07 1.1499083e-07 6.8159682e-07 -16.719309 0 Loop time of 0.838036 on 1 procs for 374 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 = -16.7193019036 -16.7193092488 -16.7193092488 Force two-norm initial, final = 0.0154038 2.37838e-08 Force max component initial, final = 0.0124606 5.43908e-09 Final line search alpha, max atom move = 0.5 2.71954e-09 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71881 | 0.71881 | 0.71881 | 0.0 | 85.77 Neigh | 0.001961 | 0.001961 | 0.001961 | 0.0 | 0.23 Comm | 0.037596 | 0.037596 | 0.037596 | 0.0 | 4.49 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.05 Other | | 0.07917 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63114 ave 63114 max 63114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63114 Ave neighs/atom = 544.086 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 : 51330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51330 -16.718378 -16.718378 7.9673602 -7.4204958 10.323006 20.99957 -16.718378 0 51400 -16.718385 -16.718385 0.033607788 -0.050861316 0.022726161 0.12895852 -16.718385 0 51500 -16.718385 -16.718385 -0.0004603231 -0.00090817317 -0.0021313077 0.0016585116 -16.718385 0 51600 -16.718385 -16.718385 -2.7414322e-05 -5.2215983e-05 -1.9081749e-05 -1.0945236e-05 -16.718385 0 51700 -16.718385 -16.718385 4.192872e-09 7.5584198e-09 1.0752259e-09 3.9449701e-09 -16.718385 0 51737 -16.718385 -16.718385 -9.5399084e-10 -1.000939e-09 -1.1980719e-09 -6.6296163e-10 -16.718385 0 Loop time of 0.713631 on 1 procs for 407 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 = -16.7183778787 -16.7183850755 -16.7183850755 Force two-norm initial, final = 0.0151722 1.41966e-12 Force max component initial, final = 0.012353 7.04782e-13 Final line search alpha, max atom move = 1 7.04782e-13 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58959 | 0.58959 | 0.58959 | 0.0 | 82.62 Neigh | 0.0019751 | 0.0019751 | 0.0019751 | 0.0 | 0.28 Comm | 0.039879 | 0.039879 | 0.039879 | 0.0 | 5.59 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.06 Other | | 0.08164 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63114 ave 63114 max 63114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63114 Ave neighs/atom = 544.086 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 : 51737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51737 -16.717467 -16.717467 9.2482755 -6.6109463 10.293941 24.061831 -16.717467 0 51800 -16.717474 -16.717474 0.33224813 -0.83506841 1.054585 0.77722779 -16.717474 0 51900 -16.717474 -16.717474 -0.023331819 -0.032815099 -0.0385753 0.0013949415 -16.717474 0 52000 -16.717474 -16.717474 -0.00070305158 -0.0023482139 0.0014830216 -0.0012439624 -16.717474 0 52100 -16.717474 -16.717474 1.1674776e-05 -0.0002191905 0.0004494337 -0.00019521888 -16.717474 0 52103 -16.717474 -16.717474 1.8522188e-07 2.2787792e-05 -1.4096011e-06 -2.0822525e-05 -16.717474 0 Loop time of 0.566533 on 1 procs for 366 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 = -16.7174666484 -16.7174742727 -16.7174742727 Force two-norm initial, final = 0.0165393 8.88325e-08 Force max component initial, final = 0.0141549 1.81376e-08 Final line search alpha, max atom move = 0.5 9.0688e-09 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47983 | 0.47983 | 0.47983 | 0.0 | 84.70 Neigh | 0.0030839 | 0.0030839 | 0.0030839 | 0.0 | 0.54 Comm | 0.022241 | 0.022241 | 0.022241 | 0.0 | 3.93 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.07 Other | | 0.06085 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63098 ave 63098 max 63098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63098 Ave neighs/atom = 543.948 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52103 -16.716573 -16.716573 7.7371834 -6.817626 9.6339462 20.39523 -16.716573 0 52200 -16.71658 -16.71658 -0.1414432 -0.11309754 -0.17863223 -0.13259985 -16.71658 0 52300 -16.71658 -16.71658 -0.00067838788 -0.00083678552 -1.8457593e-05 -0.0011799205 -16.71658 0 Loop time of 0.297113 on 1 procs for 197 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7165728423 -16.7165796052 -16.7165796052 Force two-norm initial, final = 0.0145788 8.91533e-07 Force max component initial, final = 0.0119984 6.94137e-07 Final line search alpha, max atom move = 1 6.94137e-07 Iterations, force evaluations = 197 394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25236 | 0.25236 | 0.25236 | 0.0 | 84.94 Neigh | 0.002017 | 0.002017 | 0.002017 | 0.0 | 0.68 Comm | 0.011073 | 0.011073 | 0.011073 | 0.0 | 3.73 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.06 Other | | 0.03146 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63098 ave 63098 max 63098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63098 Ave neighs/atom = 543.948 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52300 -16.715696 -16.715696 7.5900789 -6.5255398 9.2850825 20.010694 -16.715696 0 52400 -16.715703 -16.715703 -0.0020733532 -0.014327158 -0.0027832056 0.010890304 -16.715703 0 52500 -16.715703 -16.715703 0.00079364364 0.0012634592 0.00052624764 0.00059122411 -16.715703 0 52516 -16.715703 -16.715703 2.8102009e-05 2.7689105e-05 -8.3987148e-07 5.7456795e-05 -16.715703 0 Loop time of 0.328146 on 1 procs for 216 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7156962728 -16.7157027678 -16.7157027678 Force two-norm initial, final = 0.0142387 5.80555e-08 Force max component initial, final = 0.0117726 3.38026e-08 Final line search alpha, max atom move = 1 3.38026e-08 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27829 | 0.27829 | 0.27829 | 0.0 | 84.81 Neigh | 0.001996 | 0.001996 | 0.001996 | 0.0 | 0.61 Comm | 0.01258 | 0.01258 | 0.01258 | 0.0 | 3.83 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.06 Other | | 0.03502 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63106 ave 63106 max 63106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63106 Ave neighs/atom = 544.017 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 : 52516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52516 -16.71484 -16.71484 7.881489 -6.0610831 9.8541754 19.851375 -16.71484 0 52600 -16.714847 -16.714847 -0.10817438 -0.45492121 -0.10995386 0.24035192 -16.714847 0 52700 -16.714847 -16.714847 0.20560639 0.10311664 0.087405308 0.42629721 -16.714847 0 52800 -16.714847 -16.714847 -0.0065080087 0.0014939643 0.040393093 -0.061411083 -16.714847 0 52900 -16.714847 -16.714847 -0.0040060895 -0.004751593 -0.0057698706 -0.001496805 -16.714847 0 53000 -16.714847 -16.714847 -0.00070033312 -0.00027930283 -0.00051145744 -0.0013102391 -16.714847 0 53100 -16.714847 -16.714847 6.1116457e-06 9.8575803e-05 0.00015578059 -0.00023602145 -16.714847 0 53200 -16.714847 -16.714847 5.0433101e-05 7.6048166e-05 4.8494511e-05 2.6756627e-05 -16.714847 0 53222 -16.714847 -16.714847 -1.3005582e-08 -2.256497e-06 2.1683689e-06 4.9111389e-08 -16.714847 0 Loop time of 1.28417 on 1 procs for 706 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7148403596 -16.7148466547 -16.7148466547 Force two-norm initial, final = 0.0141967 1.57905e-08 Force max component initial, final = 0.0116793 3.7487e-09 Final line search alpha, max atom move = 0.5 1.87435e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.051 | 1.051 | 1.051 | 0.0 | 81.85 Neigh | 0.0026162 | 0.0026162 | 0.0026162 | 0.0 | 0.20 Comm | 0.041136 | 0.041136 | 0.041136 | 0.0 | 3.20 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.05 Other | | 0.1885 | | | 14.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63106 ave 63106 max 63106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63106 Ave neighs/atom = 544.017 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 : 53222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53222 -16.714007 -16.714007 7.2329756 -5.9474335 8.5695627 19.076798 -16.714007 0 53300 -16.714013 -16.714013 0.080985059 0.11838717 -0.11406033 0.23862834 -16.714013 0 53400 -16.714013 -16.714013 0.025708478 -0.029559253 -0.014796321 0.12148101 -16.714013 0 53500 -16.714013 -16.714013 0.01782831 0.017002855 0.024014882 0.012467193 -16.714013 0 53600 -16.714013 -16.714013 0.00026544138 0.0025308655 -0.0072260082 0.0054914668 -16.714013 0 53700 -16.714013 -16.714013 4.8361829e-06 1.232398e-05 2.4264363e-06 -2.4186794e-07 -16.714013 0 53745 -16.714013 -16.714013 -2.5360068e-06 -3.3034257e-06 -3.4766845e-06 -8.279102e-07 -16.714013 0 Loop time of 0.946838 on 1 procs for 523 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 = -16.7140071147 -16.7140129931 -16.7140129931 Force two-norm initial, final = 0.0134666 2.92886e-09 Force max component initial, final = 0.011224 2.04559e-09 Final line search alpha, max atom move = 1 2.04559e-09 Iterations, force evaluations = 523 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82357 | 0.82357 | 0.82357 | 0.0 | 86.98 Neigh | 0.0020711 | 0.0020711 | 0.0020711 | 0.0 | 0.22 Comm | 0.03087 | 0.03087 | 0.03087 | 0.0 | 3.26 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.06 Other | | 0.08966 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63106 ave 63106 max 63106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63106 Ave neighs/atom = 544.017 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 : 53745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53745 -16.713198 -16.713198 7.0273668 -5.6645437 8.2094293 18.537215 -16.713198 0 53800 -16.713204 -16.713204 0.25065744 -0.21893128 0.16694785 0.80395575 -16.713204 0 53900 -16.713204 -16.713204 0.0055364347 0.0025990933 -0.0086465047 0.022656715 -16.713204 0 54000 -16.713204 -16.713204 0.0020562126 0.0033316944 0.0023582258 0.00047871744 -16.713204 0 54100 -16.713204 -16.713204 -3.3331531e-07 -4.3518276e-05 4.7944403e-05 -5.4260737e-06 -16.713204 0 Loop time of 0.797634 on 1 procs for 355 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7131981818 -16.7132037218 -16.7132037218 Force two-norm initial, final = 0.0130416 1.6534e-07 Force max component initial, final = 0.0109069 3.21056e-08 Final line search alpha, max atom move = 0.5 1.60528e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66217 | 0.66217 | 0.66217 | 0.0 | 83.02 Neigh | 0.0030191 | 0.0030191 | 0.0030191 | 0.0 | 0.38 Comm | 0.035664 | 0.035664 | 0.035664 | 0.0 | 4.47 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.04 Other | | 0.09636 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63106 ave 63106 max 63106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63106 Ave neighs/atom = 544.017 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 : 54100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54100 -16.712416 -16.712416 7.2646909 -5.2756046 8.4890636 18.580614 -16.712416 0 54200 -16.712421 -16.712421 -0.069056022 0.015827755 -0.15437563 -0.06862019 -16.712421 0 54300 -16.712421 -16.712421 -0.029357819 -0.016241904 -0.046815299 -0.025016252 -16.712421 0 54400 -16.712421 -16.712421 -0.0083455015 -0.010667908 -0.0065027782 -0.0078658181 -16.712421 0 54500 -16.712421 -16.712421 0.0094430497 0.0037858497 0.018750053 0.0057932467 -16.712421 0 54600 -16.712421 -16.712421 0.00075669137 0.00082823751 0.00060031294 0.00084152368 -16.712421 0 54700 -16.712421 -16.712421 1.8197932e-05 -5.0545993e-06 1.0837156e-05 4.881124e-05 -16.712421 0 54800 -16.712421 -16.712421 5.5231288e-07 -1.8362134e-05 1.5400965e-05 4.6181072e-06 -16.712421 0 54814 -16.712421 -16.712421 4.5346472e-08 -1.2255273e-08 7.7821194e-08 7.0473494e-08 -16.712421 0 Loop time of 1.21299 on 1 procs for 714 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 = -16.7124156057 -16.712420923 -16.712420923 Force two-norm initial, final = 0.0130352 9.70621e-10 Force max component initial, final = 0.0109328 2.34959e-10 Final line search alpha, max atom move = 0.5 1.1748e-10 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0552 | 1.0552 | 1.0552 | 0.0 | 86.99 Neigh | 0.0020521 | 0.0020521 | 0.0020521 | 0.0 | 0.17 Comm | 0.039974 | 0.039974 | 0.039974 | 0.0 | 3.30 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.06 Other | | 0.1149 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63106 ave 63106 max 63106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63106 Ave neighs/atom = 544.017 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 : 54814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54814 -16.711661 -16.711661 6.5659296 -5.1069637 7.4787972 17.325955 -16.711661 0 54900 -16.711666 -16.711666 0.16066406 0.34736088 -0.071219012 0.2058503 -16.711666 0 55000 -16.711666 -16.711666 0.0069973764 -0.013632072 -0.0054956811 0.040119882 -16.711666 0 55100 -16.711666 -16.711666 6.0564151e-05 -0.00051986535 0.0004657715 0.0002357863 -16.711666 0 55200 -16.711666 -16.711666 7.8184352e-07 6.6697527e-06 -1.799077e-06 -2.5251451e-06 -16.711666 0 55231 -16.711666 -16.711666 -2.3199472e-06 -3.0626935e-06 -1.136346e-06 -2.7608022e-06 -16.711666 0 Loop time of 0.662095 on 1 procs for 417 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 = -16.7116613317 -16.7116661564 -16.7116661564 Force two-norm initial, final = 0.0121181 3.42556e-09 Force max component initial, final = 0.0101949 1.80222e-09 Final line search alpha, max atom move = 1 1.80222e-09 Iterations, force evaluations = 417 833 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56371 | 0.56371 | 0.56371 | 0.0 | 85.14 Neigh | 0.0019734 | 0.0019734 | 0.0019734 | 0.0 | 0.30 Comm | 0.024321 | 0.024321 | 0.024321 | 0.0 | 3.67 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.06 Other | | 0.07158 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63106 ave 63106 max 63106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63106 Ave neighs/atom = 544.017 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 : 55231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55231 -16.710936 -16.710936 6.3151583 -4.8338585 7.1128943 16.666439 -16.710936 0 55300 -16.710941 -16.710941 -0.088250322 -0.070597109 -0.081005858 -0.113148 -16.710941 0 55400 -16.710941 -16.710941 -1.3858882e-05 -1.961748e-05 -1.4755585e-05 -7.2035803e-06 -16.710941 0 55500 -16.710941 -16.710941 -1.8257458e-07 -8.3133322e-07 -9.7322574e-07 1.2568352e-06 -16.710941 0 55588 -16.710941 -16.710941 3.4356538e-09 -1.1883417e-10 8.3482722e-09 2.0775234e-09 -16.710941 0 Loop time of 0.597467 on 1 procs for 357 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 = -16.710936234 -16.7109406917 -16.7109406917 Force two-norm initial, final = 0.0116274 5.09252e-12 Force max component initial, final = 0.00980711 4.91252e-12 Final line search alpha, max atom move = 1 4.91252e-12 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51157 | 0.51157 | 0.51157 | 0.0 | 85.62 Neigh | 0.0025039 | 0.0025039 | 0.0025039 | 0.0 | 0.42 Comm | 0.021188 | 0.021188 | 0.021188 | 0.0 | 3.55 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.06 Other | | 0.06177 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55588 -16.710242 -16.710242 5.5896947 -5.3173704 6.7459426 15.340512 -16.710242 0 55600 -16.710246 -16.710246 1.3335409 -0.69567858 6.3516193 -1.655318 -16.710246 0 55700 -16.710246 -16.710246 -0.0048606552 -0.0057736712 0.020856792 -0.029665086 -16.710246 0 55800 -16.710246 -16.710246 -0.00017434812 -0.00016950548 4.93569e-05 -0.00040289579 -16.710246 0 55898 -16.710246 -16.710246 -1.0249353e-07 -1.3799018e-07 -4.7455929e-08 -1.2203449e-07 -16.710246 0 Loop time of 0.746781 on 1 procs for 310 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 = -16.7102424778 -16.7102464608 -16.7102464608 Force two-norm initial, final = 0.0109202 1.41873e-10 Force max component initial, final = 0.00902715 8.12038e-11 Final line search alpha, max atom move = 1 8.12038e-11 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63213 | 0.63213 | 0.63213 | 0.0 | 84.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019444 | 0.019444 | 0.019444 | 0.0 | 2.60 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.05 Other | | 0.09477 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55898 -16.709581 -16.709581 5.7751038 -4.3013244 6.3794092 15.247227 -16.709581 0 55900 -16.709581 -16.709581 0.84233566 4.4724337 1.1678362 -3.1132629 -16.709581 0 56000 -16.709584 -16.709584 0.0043563114 0.021696782 -0.0014535219 -0.0071743257 -16.709584 0 56100 -16.709584 -16.709584 1.8836629e-05 -7.8495488e-06 1.8769374e-05 4.5590062e-05 -16.709584 0 56200 -16.709584 -16.709584 4.8596132e-06 1.9930554e-06 8.0689235e-06 4.5168606e-06 -16.709584 0 56300 -16.709584 -16.709584 1.2465684e-09 9.5033399e-09 5.0651713e-09 -1.0828806e-08 -16.709584 0 56400 -16.709584 -16.709584 -3.8717159e-10 -2.5226691e-10 -4.3271099e-10 -4.7653686e-10 -16.709584 0 56417 -16.709584 -16.709584 3.3802307e-10 -3.5766613e-10 1.6412472e-10 1.2076106e-09 -16.709584 0 Loop time of 0.850618 on 1 procs for 519 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 = -16.7095805919 -16.7095843143 -16.7095843143 Force two-norm initial, final = 0.0105922 8.11435e-13 Force max component initial, final = 0.0089725 7.10636e-13 Final line search alpha, max atom move = 1 7.10636e-13 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73347 | 0.73347 | 0.73347 | 0.0 | 86.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029499 | 0.029499 | 0.029499 | 0.0 | 3.47 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.06 Other | | 0.08702 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56417 -16.708952 -16.708952 5.2592835 -4.5881318 6.0112946 14.354688 -16.708952 0 56500 -16.708955 -16.708955 -0.36794356 -0.407976 -0.29234732 -0.40350736 -16.708955 0 56600 -16.708955 -16.708955 -0.003628108 0.0060990687 -0.0082948052 -0.0086885875 -16.708955 0 56700 -16.708955 -16.708955 0.0046086694 0.0056368369 0.0029274948 0.0052616766 -16.708955 0 56785 -16.708955 -16.708955 -2.7047803e-05 -2.539539e-05 -2.8165123e-05 -2.7582895e-05 -16.708955 0 Loop time of 0.782098 on 1 procs for 368 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.708952085 -16.7089554156 -16.7089554156 Force two-norm initial, final = 0.0100604 9.48177e-08 Force max component initial, final = 0.00844749 1.93122e-08 Final line search alpha, max atom move = 0.5 9.6561e-09 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61834 | 0.61834 | 0.61834 | 0.0 | 79.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03298 | 0.03298 | 0.03298 | 0.0 | 4.22 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.05 Other | | 0.1303 | | | 16.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56785 -16.708358 -16.708358 6.1139072 -2.4871179 5.8489464 14.979893 -16.708358 0 56800 -16.70836 -16.70836 -2.2018078 -1.6228457 -2.4631409 -2.519437 -16.70836 0 56900 -16.708361 -16.708361 -0.00080723053 0.0023722334 -0.00034716801 -0.004446757 -16.708361 0 57000 -16.708361 -16.708361 -4.1224379e-05 -5.5395343e-05 -3.1499187e-05 -3.6778608e-05 -16.708361 0 57008 -16.708361 -16.708361 -3.5024214e-06 -7.8466275e-05 -1.085012e-05 7.8809131e-05 -16.708361 0 Loop time of 0.408766 on 1 procs for 223 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 = -16.7083577877 -16.708360992 -16.708360992 Force two-norm initial, final = 0.0100441 6.61215e-08 Force max component initial, final = 0.00881563 4.63789e-08 Final line search alpha, max atom move = 1 4.63789e-08 Iterations, force evaluations = 223 446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33094 | 0.33094 | 0.33094 | 0.0 | 80.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013481 | 0.013481 | 0.013481 | 0.0 | 3.30 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.06 Other | | 0.06404 | | | 15.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57008 -16.7078 -16.7078 4.8852633 -3.5250872 5.2715011 12.909376 -16.7078 0 57100 -16.707803 -16.707803 0.035142542 0.16125781 0.038104805 -0.093934987 -16.707803 0 57200 -16.707803 -16.707803 0.00029759339 5.1376205e-05 0.00071057836 0.0001308256 -16.707803 0 57300 -16.707803 -16.707803 1.5261092e-05 4.9163137e-05 -2.4004242e-05 2.0624382e-05 -16.707803 0 57379 -16.707803 -16.707803 1.5107875e-07 2.7416963e-07 2.8024042e-08 1.5104258e-07 -16.707803 0 Loop time of 0.985485 on 1 procs for 371 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7078002361 -16.7078028999 -16.7078028999 Force two-norm initial, final = 0.00892427 6.33735e-10 Force max component initial, final = 0.00759735 1.61358e-10 Final line search alpha, max atom move = 0.5 8.06789e-11 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79794 | 0.79794 | 0.79794 | 0.0 | 80.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022513 | 0.022513 | 0.022513 | 0.0 | 2.28 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.05 Other | | 0.1645 | | | 16.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57379 -16.707278 -16.707278 4.5758163 -3.2685828 4.9036565 12.092375 -16.707278 0 57400 -16.70728 -16.70728 0.09653176 0.46051763 -0.42691691 0.25599456 -16.70728 0 57500 -16.70728 -16.70728 -0.098136848 -0.40537051 0.11622842 -0.0052684538 -16.70728 0 57600 -16.70728 -16.70728 -0.007964529 0.013208123 -0.033166314 -0.003935396 -16.70728 0 57700 -16.70728 -16.70728 -0.00046449587 -0.0018092775 0.00062527088 -0.00020948096 -16.70728 0 57800 -16.70728 -16.70728 -3.6400299e-05 -6.0004509e-05 -6.264671e-05 1.3450323e-05 -16.70728 0 57900 -16.70728 -16.70728 4.9157113e-08 -1.4017452e-06 -8.0918547e-07 2.358402e-06 -16.70728 0 58000 -16.70728 -16.70728 2.702963e-07 1.0550978e-07 1.3612197e-07 5.6925714e-07 -16.70728 0 58100 -16.70728 -16.70728 1.4920021e-07 1.5901475e-07 1.5528884e-07 1.3329703e-07 -16.70728 0 58125 -16.70728 -16.70728 -3.7660007e-09 -1.3602334e-08 -4.6776247e-09 6.9819565e-09 -16.70728 0 Loop time of 1.52678 on 1 procs for 746 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 = -16.7072779868 -16.7072803223 -16.7072803223 Force two-norm initial, final = 0.00834754 1.14413e-11 Force max component initial, final = 0.0071167 8.00559e-12 Final line search alpha, max atom move = 1 8.00559e-12 Iterations, force evaluations = 746 1491 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2987 | 1.2987 | 1.2987 | 0.0 | 85.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070609 | 0.070609 | 0.070609 | 0.0 | 4.62 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.05 Other | | 0.1565 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58125 -16.706792 -16.706792 3.7991977 -4.2969783 4.5103778 11.184194 -16.706792 0 58200 -16.706794 -16.706794 0.025860018 -0.076091511 0.077199855 0.07647171 -16.706794 0 58300 -16.706794 -16.706794 0.0031861133 0.0054628617 0.0015324891 0.002562989 -16.706794 0 58400 -16.706794 -16.706794 4.2410972e-06 -2.8905941e-05 1.8010988e-05 2.3618244e-05 -16.706794 0 58493 -16.706794 -16.706794 5.7409638e-09 5.9522208e-12 -7.0987636e-09 2.4315703e-08 -16.706794 0 Loop time of 0.846752 on 1 procs for 368 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7067921407 -16.7067941437 -16.7067941437 Force two-norm initial, final = 0.00792174 1.22985e-09 Force max component initial, final = 0.00658235 2.31147e-10 Final line search alpha, max atom move = 0.5 1.15573e-10 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72549 | 0.72549 | 0.72549 | 0.0 | 85.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021552 | 0.021552 | 0.021552 | 0.0 | 2.55 Output | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.01 Modify | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.05 Other | | 0.09926 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58493 -16.706344 -16.706344 3.933725 -2.7740753 4.1690465 10.406204 -16.706344 0 58500 -16.706345 -16.706345 -0.42513969 0.0073428247 -2.280317 0.99755511 -16.706345 0 58600 -16.706346 -16.706346 -0.0089422342 -0.010998641 -0.00085167309 -0.014976388 -16.706346 0 58680 -16.706346 -16.706346 -0.00074946247 -0.00014451847 -0.00024664422 -0.0018572247 -16.706346 0 Loop time of 0.300908 on 1 procs for 187 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7063440694 -16.7063458312 -16.7063458312 Force two-norm initial, final = 0.00716737 1.2018e-06 Force max component initial, final = 0.00612459 1.09307e-06 Final line search alpha, max atom move = 1 1.09307e-06 Iterations, force evaluations = 187 374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2596 | 0.2596 | 0.2596 | 0.0 | 86.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01068 | 0.01068 | 0.01068 | 0.0 | 3.55 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.06 Other | | 0.03039 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63090 ave 63090 max 63090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63090 Ave neighs/atom = 543.879 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 : 58680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58680 -16.705935 -16.705935 3.6017421 -2.5308567 3.8007194 9.5353635 -16.705935 0 58700 -16.705936 -16.705936 0.027644688 0.17731928 -0.011779632 -0.082605579 -16.705936 0 58800 -16.705936 -16.705936 0.010379593 0.016890162 0.0048111468 0.0094374704 -16.705936 0 58900 -16.705936 -16.705936 0.00020431256 0.00023399941 0.00013189709 0.00024704117 -16.705936 0 58909 -16.705936 -16.705936 1.8519842e-06 -3.1694463e-06 1.9907206e-05 -1.1181807e-05 -16.705936 0 Loop time of 0.510925 on 1 procs for 229 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7059345166 -16.705935967 -16.705935967 Force two-norm initial, final = 0.0065622 1.8878e-08 Force max component initial, final = 0.00561217 1.17168e-08 Final line search alpha, max atom move = 1 1.17168e-08 Iterations, force evaluations = 229 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43216 | 0.43216 | 0.43216 | 0.0 | 84.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02907 | 0.02907 | 0.02907 | 0.0 | 5.69 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.05 Other | | 0.04939 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63090 ave 63090 max 63090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63090 Ave neighs/atom = 543.879 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 : 58909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58909 -16.705563 -16.705563 3.2707529 -2.2825904 3.4350965 8.6597526 -16.705563 0 59000 -16.705564 -16.705564 0.00027035993 0.00014981547 0.00014601506 0.00051524927 -16.705564 0 59040 -16.705564 -16.705564 1.1918599e-06 -2.7047867e-05 1.8057477e-05 1.256597e-05 -16.705564 0 Loop time of 0.200502 on 1 procs for 131 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 = -16.7055627249 -16.7055639204 -16.7055639204 Force two-norm initial, final = 0.00595384 5.10947e-08 Force max component initial, final = 0.0050969 1.592e-08 Final line search alpha, max atom move = 0.5 7.95999e-09 Iterations, force evaluations = 131 262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1712 | 0.1712 | 0.1712 | 0.0 | 85.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074501 | 0.0074501 | 0.0074501 | 0.0 | 3.72 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.01 Modify | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.06 Other | | 0.02169 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63074 ave 63074 max 63074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63074 Ave neighs/atom = 543.741 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 : 59040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59040 -16.705229 -16.705229 2.9350135 -2.0361569 3.0698161 7.7713813 -16.705229 0 59100 -16.70523 -16.70523 0.0023166805 0.0074934416 0.0052681101 -0.0058115102 -16.70523 0 59154 -16.70523 -16.70523 3.4069036e-05 8.2027511e-05 3.9884133e-05 -1.9704537e-05 -16.70523 0 Loop time of 0.16248 on 1 procs for 114 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 = -16.7052291397 -16.7052301022 -16.7052301022 Force two-norm initial, final = 0.00533868 2.13292e-07 Force max component initial, final = 0.0045741 4.82809e-08 Final line search alpha, max atom move = 1 4.82809e-08 Iterations, force evaluations = 114 228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1397 | 0.1397 | 0.1397 | 0.0 | 85.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0059395 | 0.0059395 | 0.0059395 | 0.0 | 3.66 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.07 Other | | 0.01671 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59154 -16.704934 -16.704934 2.5958589 -1.7911026 2.7051839 6.8734955 -16.704934 0 59200 -16.704935 -16.704935 0.07699775 0.013891348 0.078333826 0.13876808 -16.704935 0 59300 -16.704935 -16.704935 -4.2662913e-06 -3.9905148e-06 -2.3109091e-05 1.4300732e-05 -16.704935 0 59400 -16.704935 -16.704935 -2.0648554e-08 7.9178779e-08 -1.1627657e-07 -2.4847873e-08 -16.704935 0 59451 -16.704935 -16.704935 -1.2514879e-08 -2.8576089e-08 -5.1528452e-09 -3.8157021e-09 -16.704935 0 Loop time of 0.61947 on 1 procs for 297 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 = -16.7049341145 -16.7049348675 -16.7049348675 Force two-norm initial, final = 0.00471843 1.73381e-11 Force max component initial, final = 0.00404568 1.68199e-11 Final line search alpha, max atom move = 1 1.68199e-11 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54169 | 0.54169 | 0.54169 | 0.0 | 87.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01909 | 0.01909 | 0.01909 | 0.0 | 3.08 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.06 Other | | 0.05825 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59451 -16.704678 -16.704678 2.2536991 -1.5475916 2.3411055 5.9675833 -16.704678 0 59500 -16.704679 -16.704679 0.072556582 0.28585183 -0.085819438 0.017637355 -16.704679 0 59600 -16.704679 -16.704679 -0.0023871213 -0.0021253183 -0.0053417597 0.00030571413 -16.704679 0 59635 -16.704679 -16.704679 1.6907067e-05 -0.00020376598 -0.00056931807 0.00082380526 -16.704679 0 Loop time of 0.296537 on 1 procs for 184 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7046779525 -16.7046785198 -16.7046785198 Force two-norm initial, final = 0.00409398 1.05679e-06 Force max component initial, final = 0.00351251 4.84889e-07 Final line search alpha, max atom move = 1 4.84889e-07 Iterations, force evaluations = 184 368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25227 | 0.25227 | 0.25227 | 0.0 | 85.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0111 | 0.0111 | 0.0111 | 0.0 | 3.74 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.01 Modify | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.07 Other | | 0.03291 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63098 ave 63098 max 63098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63098 Ave neighs/atom = 543.948 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 : 59635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59635 -16.704461 -16.704461 2.8281262 -1.2436397 2.4396885 7.2883297 -16.704461 0 59700 -16.704462 -16.704462 0.31534683 0.58512688 0.063939192 0.29697443 -16.704462 0 59800 -16.704462 -16.704462 0.0021991049 -0.0081054334 -0.0096546958 0.024357444 -16.704462 0 59900 -16.704462 -16.704462 -0.00022684994 -0.00038846067 -0.00010234642 -0.00018974272 -16.704462 0 60000 -16.704462 -16.704462 4.0528948e-07 -2.3521147e-06 2.0123292e-06 1.5556539e-06 -16.704462 0 60100 -16.704462 -16.704462 -8.7782553e-09 -1.2091677e-08 -1.6815403e-08 2.572314e-09 -16.704462 0 60200 -16.704462 -16.704462 5.8280264e-10 4.3488237e-09 -2.0876717e-09 -5.1274409e-10 -16.704462 0 60227 -16.704462 -16.704462 1.7803895e-09 3.5727174e-09 1.0262469e-09 7.4220421e-10 -16.704462 0 Loop time of 1.08547 on 1 procs for 592 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 = -16.7044610635 -16.7044615861 -16.7044615861 Force two-norm initial, final = 0.00471424 2.26294e-12 Force max component initial, final = 0.00428994 2.10295e-12 Final line search alpha, max atom move = 1 2.10295e-12 Iterations, force evaluations = 592 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92265 | 0.92265 | 0.92265 | 0.0 | 85.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037474 | 0.037474 | 0.037474 | 0.0 | 3.45 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.06 Other | | 0.1245 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63114 ave 63114 max 63114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63114 Ave neighs/atom = 544.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60227 -16.704284 -16.704284 2.0197282 -1.0306542 1.8442076 5.2456314 -16.704284 0 60300 -16.704284 -16.704284 0.015019894 0.013914873 0.011957272 0.019187537 -16.704284 0 60360 -16.704284 -16.704284 0.00081229073 0.00072745673 0.0008743632 0.00083505227 -16.704284 0 Loop time of 0.28359 on 1 procs for 133 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 = -16.7042841109 -16.7042844273 -16.7042844273 Force two-norm initial, final = 0.00345726 1.26226e-06 Force max component initial, final = 0.00308764 5.14665e-07 Final line search alpha, max atom move = 1 5.14665e-07 Iterations, force evaluations = 133 266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25058 | 0.25058 | 0.25058 | 0.0 | 88.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082912 | 0.0082912 | 0.0082912 | 0.0 | 2.92 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.05 Other | | 0.02455 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63114 ave 63114 max 63114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63114 Ave neighs/atom = 544.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60360 -16.704147 -16.704147 1.2125134 -0.82026253 1.2511195 3.2066833 -16.704147 0 60400 -16.704147 -16.704147 -0.012861344 -0.010934895 -0.0021287219 -0.025520415 -16.704147 0 60500 -16.704147 -16.704147 -0.00072069246 -0.0011165227 -0.00065214875 -0.00039340593 -16.704147 0 60600 -16.704147 -16.704147 -3.0663539e-08 -1.1271351e-07 4.7583656e-08 -2.6860765e-08 -16.704147 0 60654 -16.704147 -16.704147 8.3911762e-10 -7.6679707e-10 7.7426423e-10 2.5098857e-09 -16.704147 0 Loop time of 0.497776 on 1 procs for 294 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7041466074 -16.7041467714 -16.7041467714 Force two-norm initial, final = 0.00219733 1.90385e-12 Force max component initial, final = 0.00188751 1.47736e-12 Final line search alpha, max atom move = 1 1.47736e-12 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42205 | 0.42205 | 0.42205 | 0.0 | 84.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018634 | 0.018634 | 0.018634 | 0.0 | 3.74 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.07 Other | | 0.05668 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63114 ave 63114 max 63114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63114 Ave neighs/atom = 544.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60654 -16.704049 -16.704049 0.40057002 -1.4480016 0.65560054 1.9941112 -16.704049 0 60700 -16.704049 -16.704049 -0.04387425 -0.019101156 -0.014544964 -0.097976629 -16.704049 0 60800 -16.704049 -16.704049 -0.00040088588 -0.00033523871 -0.00037429164 -0.00049312729 -16.704049 0 60900 -16.704049 -16.704049 6.3647536e-07 2.1862615e-07 1.169964e-06 5.2083595e-07 -16.704049 0 61000 -16.704049 -16.704049 -3.8314655e-09 -8.8345984e-09 2.4604085e-09 -5.1202066e-09 -16.704049 0 61050 -16.704049 -16.704049 4.6530285e-10 5.0941725e-11 4.4411965e-10 9.0084718e-10 -16.704049 0 Loop time of 0.732642 on 1 procs for 396 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 = -16.7040493427 -16.7040494169 -16.7040494169 Force two-norm initial, final = 0.00157691 1.35059e-12 Force max component initial, final = 0.00117378 5.30256e-13 Final line search alpha, max atom move = 1 5.30256e-13 Iterations, force evaluations = 396 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62726 | 0.62726 | 0.62726 | 0.0 | 85.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025856 | 0.025856 | 0.025856 | 0.0 | 3.53 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.06 Other | | 0.07895 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63098 ave 63098 max 63098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63098 Ave neighs/atom = 543.948 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 : 61050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61050 -16.703992 -16.703992 0.50938816 -0.34758702 0.52513665 1.3506148 -16.703992 0 61100 -16.703992 -16.703992 0.0004672882 0.0014528296 0.0006197147 -0.00067067966 -16.703992 0 61200 -16.703992 -16.703992 1.1247262e-06 -5.769468e-08 2.5209811e-07 3.1797752e-06 -16.703992 0 61286 -16.703992 -16.703992 1.0716383e-09 7.0056655e-10 5.731443e-10 1.9412039e-09 -16.703992 0 Loop time of 0.399209 on 1 procs for 236 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 = -16.7039920977 -16.7039921271 -16.7039921271 Force two-norm initial, final = 0.000925758 1.57484e-12 Force max component initial, final = 0.000795002 1.14264e-12 Final line search alpha, max atom move = 1 1.14264e-12 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33902 | 0.33902 | 0.33902 | 0.0 | 84.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014884 | 0.014884 | 0.014884 | 0.0 | 3.73 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.01 Modify | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.07 Other | | 0.04499 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63098 ave 63098 max 63098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63098 Ave neighs/atom = 543.948 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 : 61286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61286 -16.703975 -16.703975 0.15916324 -0.10894459 0.16421383 0.42222047 -16.703975 0 61300 -16.703975 -16.703975 -0.0004387374 0.0056064034 -0.0085467562 0.0016241406 -16.703975 0 61400 -16.703975 -16.703975 7.287595e-05 1.2320705e-05 9.4343207e-05 0.00011196394 -16.703975 0 61403 -16.703975 -16.703975 1.8565205e-06 1.0351023e-05 1.1114722e-06 -5.8929335e-06 -16.703975 0 Loop time of 0.244698 on 1 procs for 117 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 = -16.703974621 -16.703974624 -16.703974624 Force two-norm initial, final = 0.00028983 1.51202e-08 Force max component initial, final = 0.000248529 6.09286e-09 Final line search alpha, max atom move = 0.5 3.04643e-09 Iterations, force evaluations = 117 234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21591 | 0.21591 | 0.21591 | 0.0 | 88.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071843 | 0.0071843 | 0.0071843 | 0.0 | 2.94 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.05 Other | | 0.02141 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 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 : 61403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61403 -16.703997 -16.703997 -0.19101918 0.12946419 -0.19641729 -0.50610446 -16.703997 0 61500 -16.703997 -16.703997 1.7097746e-06 7.5024552e-06 2.488482e-06 -4.8616135e-06 -16.703997 0 61600 -16.703997 -16.703997 2.1350746e-08 1.8040312e-08 2.8914833e-08 1.7097093e-08 -16.703997 0 61683 -16.703997 -16.703997 9.3957291e-10 2.1028076e-10 -7.2013558e-10 3.3285736e-09 -16.703997 0 Loop time of 0.483734 on 1 procs for 280 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 = -16.7039969206 -16.7039969246 -16.7039969246 Force two-norm initial, final = 0.000346024 2.08256e-12 Force max component initial, final = 0.000297905 1.95928e-12 Final line search alpha, max atom move = 1 1.95928e-12 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39644 | 0.39644 | 0.39644 | 0.0 | 81.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02725 | 0.02725 | 0.02725 | 0.0 | 5.63 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.07 Other | | 0.05966 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 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 : 61683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61683 -16.704059 -16.704059 -0.54078006 0.36776723 -0.55682536 -1.4332821 -16.704059 0 61700 -16.704059 -16.704059 0.015827314 0.21561879 -0.14695351 -0.021183339 -16.704059 0 61800 -16.704059 -16.704059 1.1337989e-05 3.1208875e-05 -4.040649e-05 4.3211582e-05 -16.704059 0 61900 -16.704059 -16.704059 -8.7807106e-07 -1.4056134e-06 6.4905173e-07 -1.8776515e-06 -16.704059 0 61933 -16.704059 -16.704059 -1.1807514e-06 -8.7535504e-07 -2.5257533e-06 -1.4114584e-07 -16.704059 0 Loop time of 0.464381 on 1 procs for 250 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7040589772 -16.7040590098 -16.7040590098 Force two-norm initial, final = 0.000981107 1.69278e-09 Force max component initial, final = 0.000843664 1.48671e-09 Final line search alpha, max atom move = 1 1.48671e-09 Iterations, force evaluations = 250 499 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38549 | 0.38549 | 0.38549 | 0.0 | 83.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016229 | 0.016229 | 0.016229 | 0.0 | 3.49 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.06 Other | | 0.0623 | | | 13.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 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 : 61933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61933 -16.704161 -16.704161 -0.43164564 1.4667687 -0.68672127 -2.0749843 -16.704161 0 62000 -16.704161 -16.704161 -0.017975862 -0.014232943 -0.020380345 -0.019314297 -16.704161 0 62100 -16.704161 -16.704161 5.3560806e-05 0.00012374834 4.4632743e-05 -7.6986639e-06 -16.704161 0 62148 -16.704161 -16.704161 -3.2331506e-05 -1.8869924e-05 -9.1678228e-05 1.3553634e-05 -16.704161 0 Loop time of 0.47477 on 1 procs for 215 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 = -16.704161224 -16.7041613032 -16.7041613032 Force two-norm initial, final = 0.00162727 5.61907e-08 Force max component initial, final = 0.00122138 5.39638e-08 Final line search alpha, max atom move = 1 5.39638e-08 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40019 | 0.40019 | 0.40019 | 0.0 | 84.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014089 | 0.014089 | 0.014089 | 0.0 | 2.97 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.01 Modify | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.06 Other | | 0.06013 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63098 ave 63098 max 63098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63098 Ave neighs/atom = 543.948 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 : 62148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62148 -16.704304 -16.704304 -1.2407992 0.83951372 -1.2794466 -3.2824647 -16.704304 0 62200 -16.704304 -16.704304 -0.11247957 -0.34878171 0.013747892 -0.0024048874 -16.704304 0 62300 -16.704304 -16.704304 -2.2327803e-05 -8.6049988e-05 3.0655407e-05 -1.1588828e-05 -16.704304 0 62328 -16.704304 -16.704304 -7.0013763e-05 -5.9222271e-05 -5.9745501e-05 -9.1073518e-05 -16.704304 0 Loop time of 0.316353 on 1 procs for 180 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7043035703 -16.7043037418 -16.7043037418 Force two-norm initial, final = 0.00224793 7.31628e-08 Force max component initial, final = 0.00193213 5.36078e-08 Final line search alpha, max atom move = 1 5.36078e-08 Iterations, force evaluations = 180 360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26757 | 0.26757 | 0.26757 | 0.0 | 84.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011835 | 0.011835 | 0.011835 | 0.0 | 3.74 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.06 Other | | 0.03669 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63098 ave 63098 max 63098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63098 Ave neighs/atom = 543.948 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 : 62328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62328 -16.704485 -16.704485 -1.5869253 1.0784871 -1.6394623 -4.1998007 -16.704485 0 62400 -16.704486 -16.704486 -0.0029495947 -0.0025165858 -0.0052738042 -0.0010583943 -16.704486 0 62500 -16.704486 -16.704486 -2.5457987e-06 -1.1555159e-06 -7.4128582e-06 9.3097808e-07 -16.704486 0 62600 -16.704486 -16.704486 -5.1936147e-08 5.3371689e-08 -3.6056976e-07 1.5138963e-07 -16.704486 0 62608 -16.704486 -16.704486 -1.7607448e-07 -6.6292733e-08 -2.2219457e-07 -2.3973614e-07 -16.704486 0 Loop time of 0.486943 on 1 procs for 280 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 = -16.7044853914 -16.7044856725 -16.7044856725 Force two-norm initial, final = 0.00287742 2.14129e-10 Force max component initial, final = 0.00247208 1.41113e-10 Final line search alpha, max atom move = 1 1.41113e-10 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41306 | 0.41306 | 0.41306 | 0.0 | 84.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0181 | 0.0181 | 0.0181 | 0.0 | 3.72 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.07 Other | | 0.05538 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63098 ave 63098 max 63098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63098 Ave neighs/atom = 543.948 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 : 62608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62608 -16.704707 -16.704707 -1.9309344 1.3181153 -1.9994682 -5.1114501 -16.704707 0 62700 -16.704707 -16.704707 -0.0012446653 -0.0069924635 -0.0010435664 0.004302034 -16.704707 0 62800 -16.704707 -16.704707 -7.1964911e-06 -1.2790716e-05 -8.6480138e-06 -1.5074322e-07 -16.704707 0 62900 -16.704707 -16.704707 -3.0771722e-06 -3.3284642e-06 -1.3998832e-05 8.0957794e-06 -16.704707 0 62913 -16.704707 -16.704707 3.6050584e-07 1.9122358e-06 -3.9000878e-07 -4.4070947e-07 -16.704707 0 Loop time of 0.537465 on 1 procs for 305 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7047065068 -16.7047069238 -16.7047069238 Force two-norm initial, final = 0.00350376 2.27717e-09 Force max component initial, final = 0.00300867 1.12555e-09 Final line search alpha, max atom move = 1 1.12555e-09 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45668 | 0.45668 | 0.45668 | 0.0 | 84.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023567 | 0.023567 | 0.023567 | 0.0 | 4.38 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.06 Other | | 0.05678 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 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 : 62913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62913 -16.704967 -16.704967 -2.2725766 1.5584031 -2.3595993 -6.0165336 -16.704967 0 63000 -16.704967 -16.704967 0.033679819 0.017262344 0.031500136 0.052276977 -16.704967 0 63100 -16.704967 -16.704967 3.9951293e-05 -4.2899782e-05 0.00023043724 -6.7683576e-05 -16.704967 0 63166 -16.704967 -16.704967 9.9684162e-06 9.3352489e-06 1.3148461e-05 7.4215392e-06 -16.704967 0 Loop time of 0.591165 on 1 procs for 253 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 = -16.7049667034 -16.7049672819 -16.7049672819 Force two-norm initial, final = 0.00412647 1.15758e-08 Force max component initial, final = 0.00354138 7.73921e-09 Final line search alpha, max atom move = 1 7.73921e-09 Iterations, force evaluations = 253 505 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51499 | 0.51499 | 0.51499 | 0.0 | 87.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015076 | 0.015076 | 0.015076 | 0.0 | 2.55 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.01 Modify | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.05 Other | | 0.06075 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 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 : 63166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63166 -16.705266 -16.705266 -2.6113271 1.7995753 -2.7198206 -6.9137361 -16.705266 0 63200 -16.705266 -16.705266 -0.60465968 -0.87385974 -0.68249158 -0.25762772 -16.705266 0 63300 -16.705266 -16.705266 -0.00040498394 -0.00020290602 -0.00075917683 -0.00025286898 -16.705266 0 63315 -16.705266 -16.705266 0.00067725018 0.0023081764 0.00073931366 -0.0010157395 -16.705266 0 Loop time of 0.245274 on 1 procs for 149 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 = -16.7052657232 -16.7052664882 -16.7052664882 Force two-norm initial, final = 0.00474483 1.61233e-06 Force max component initial, final = 0.00406943 1.35857e-06 Final line search alpha, max atom move = 1 1.35857e-06 Iterations, force evaluations = 149 298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20855 | 0.20855 | 0.20855 | 0.0 | 85.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091074 | 0.0091074 | 0.0091074 | 0.0 | 3.71 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.07 Other | | 0.0274 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63066 ave 63066 max 63066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63066 Ave neighs/atom = 543.672 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 : 63315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63315 -16.705603 -16.705603 -2.9460674 2.044081 -3.0794616 -7.8028216 -16.705603 0 63400 -16.705604 -16.705604 0.016302839 0.026539124 0.016408932 0.0059604616 -16.705604 0 63500 -16.705604 -16.705604 6.8624466e-05 -6.7119925e-06 9.2931391e-05 0.000119654 -16.705604 0 63600 -16.705604 -16.705604 2.9521318e-05 2.7806067e-05 6.3787275e-05 -3.0293873e-06 -16.705604 0 63700 -16.705604 -16.705604 -5.9388715e-06 -1.5531233e-05 -1.3250174e-06 -9.6036397e-07 -16.705604 0 63800 -16.705604 -16.705604 -1.3383528e-06 5.7569766e-07 -1.9224028e-06 -2.6683532e-06 -16.705604 0 63900 -16.705604 -16.705604 1.2123861e-07 2.0001834e-07 5.7907681e-08 1.0578981e-07 -16.705604 0 63927 -16.705604 -16.705604 -1.4508386e-10 4.2854067e-09 -2.0403772e-08 1.5683114e-08 -16.705604 0 Loop time of 1.00948 on 1 procs for 612 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 = -16.7056032605 -16.7056042358 -16.7056042358 Force two-norm initial, final = 0.00535878 2.0726e-11 Force max component initial, final = 0.00459269 1.20094e-11 Final line search alpha, max atom move = 1 1.20094e-11 Iterations, force evaluations = 612 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86762 | 0.86762 | 0.86762 | 0.0 | 85.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035242 | 0.035242 | 0.035242 | 0.0 | 3.49 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.06 Other | | 0.1058 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 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 : 63927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63927 -16.705979 -16.705979 -3.2783006 2.2851841 -3.4407147 -8.6793711 -16.705979 0 64000 -16.70598 -16.70598 -0.0055300992 -0.065416109 0.082147698 -0.033321887 -16.70598 0 64100 -16.70598 -16.70598 -1.4167065e-06 -1.2874955e-05 4.0730835e-06 4.551752e-06 -16.70598 0 64200 -16.70598 -16.70598 -1.3694663e-07 -1.4276807e-07 -1.9855191e-07 -6.9519899e-08 -16.70598 0 64262 -16.70598 -16.70598 1.5285073e-10 2.9096989e-09 -5.5751315e-10 -1.8936336e-09 -16.70598 0 Loop time of 0.480603 on 1 procs for 335 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7059789578 -16.7059801664 -16.7059801664 Force two-norm initial, final = 0.00596574 2.11511e-12 Force max component initial, final = 0.00510855 1.71257e-12 Final line search alpha, max atom move = 1 1.71257e-12 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41194 | 0.41194 | 0.41194 | 0.0 | 85.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018032 | 0.018032 | 0.018032 | 0.0 | 3.75 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.01 Modify | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.06 Other | | 0.05026 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 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 : 64262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64262 -16.706392 -16.706392 -4.0655216 1.5369766 -3.9043361 -9.8292054 -16.706392 0 64300 -16.706394 -16.706394 -0.087037334 0.84170421 -0.66576111 -0.4370551 -16.706394 0 64400 -16.706394 -16.706394 0.00028881486 9.7007873e-05 0.0011716799 -0.0004022432 -16.706394 0 64500 -16.706394 -16.706394 1.1833077e-05 2.337894e-05 9.6865893e-06 2.4337016e-06 -16.706394 0 64600 -16.706394 -16.706394 1.2700938e-08 1.2873156e-08 1.6401053e-08 8.8286046e-09 -16.706394 0 64617 -16.706394 -16.706394 -5.0151284e-09 -9.8087694e-09 1.7752081e-09 -7.0118241e-09 -16.706394 0 Loop time of 0.626997 on 1 procs for 355 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 = -16.7063924802 -16.7063939871 -16.7063939871 Force two-norm initial, final = 0.00663116 7.30875e-12 Force max component initial, final = 0.00578524 5.77308e-12 Final line search alpha, max atom move = 1 5.77308e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53236 | 0.53236 | 0.53236 | 0.0 | 84.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020953 | 0.020953 | 0.020953 | 0.0 | 3.34 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.06 Other | | 0.07321 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 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 : 64617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64617 -16.706845 -16.706845 -4.3939746 2.2518094 -4.3968738 -11.036859 -16.706845 0 64700 -16.706847 -16.706847 0.032668996 0.035616132 0.026521206 0.03586965 -16.706847 0 64800 -16.706847 -16.706847 9.7094442e-05 0.0002663994 0.00034471191 -0.00031982798 -16.706847 0 64829 -16.706847 -16.706847 -0.00070181423 -0.0019894362 -0.00048257801 0.0003665715 -16.706847 0 Loop time of 0.391963 on 1 procs for 212 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 = -16.706845088 -16.7068469026 -16.7068469026 Force two-norm initial, final = 0.00747761 1.24798e-06 Force max component initial, final = 0.00649591 1.17088e-06 Final line search alpha, max atom move = 1 1.17088e-06 Iterations, force evaluations = 212 424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33543 | 0.33543 | 0.33543 | 0.0 | 85.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011793 | 0.011793 | 0.011793 | 0.0 | 3.01 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.01 Modify | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.05 Other | | 0.04449 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 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 : 64829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64829 -16.707336 -16.707336 -3.7965181 4.2850353 -4.5023605 -11.172229 -16.707336 0 64900 -16.707338 -16.707338 -0.0056947438 -0.011087288 -0.0062295388 0.000232595 -16.707338 0 65000 -16.707338 -16.707338 -3.9335242e-05 -7.1822046e-05 -0.0001014661 5.5282416e-05 -16.707338 0 65100 -16.707338 -16.707338 -4.09152e-09 4.9118511e-08 -1.2726272e-07 6.5869652e-08 -16.707338 0 65120 -16.707338 -16.707338 -3.175725e-10 -1.2629016e-09 -1.7439865e-09 2.0541705e-09 -16.707338 0 Loop time of 0.483536 on 1 procs for 291 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 = -16.7073357496 -16.7073377649 -16.7073377649 Force two-norm initial, final = 0.00791012 2.52655e-12 Force max component initial, final = 0.00657545 1.20899e-12 Final line search alpha, max atom move = 1 1.20899e-12 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41879 | 0.41879 | 0.41879 | 0.0 | 86.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016503 | 0.016503 | 0.016503 | 0.0 | 3.41 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.05 Other | | 0.04792 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63066 ave 63066 max 63066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63066 Ave neighs/atom = 543.672 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 : 65120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65120 -16.707863 -16.707863 -4.5663703 3.2553536 -4.8884064 -12.066058 -16.707863 0 65200 -16.707865 -16.707865 -0.0048569159 0.028164952 -0.0014495729 -0.041286126 -16.707865 0 65300 -16.707865 -16.707865 -0.00036470674 -0.00044575294 0.00048916518 -0.0011375324 -16.707865 0 65400 -16.707865 -16.707865 -2.0461422e-05 -4.5991012e-05 3.5319959e-06 -1.8925251e-05 -16.707865 0 65500 -16.707865 -16.707865 -2.966737e-09 5.8011463e-08 4.9080996e-08 -1.1599267e-07 -16.707865 0 65501 -16.707865 -16.707865 -2.966737e-09 5.8011463e-08 4.9080996e-08 -1.1599267e-07 -16.707865 0 Loop time of 0.590819 on 1 procs for 381 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.707862539 -16.7078648854 -16.7078648854 Force two-norm initial, final = 0.00832634 2.1257e-10 Force max component initial, final = 0.00710138 6.82668e-11 Final line search alpha, max atom move = 0.5 3.41334e-11 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50383 | 0.50383 | 0.50383 | 0.0 | 85.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022301 | 0.022301 | 0.022301 | 0.0 | 3.77 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.06 Other | | 0.06422 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 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 : 65501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65501 -16.708425 -16.708425 -4.8700082 3.5073732 -5.2494171 -12.867981 -16.708425 0 65600 -16.708428 -16.708428 0.062909505 0.069180308 0.034568659 0.08497955 -16.708428 0 65643 -16.708428 -16.708428 0.00062217768 -0.0002882458 0.00052586245 0.0016289164 -16.708428 0 Loop time of 0.214062 on 1 procs for 142 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 = -16.7084247913 -16.7084275117 -16.7084275117 Force two-norm initial, final = 0.0088924 1.20301e-06 Force max component initial, final = 0.00757318 9.58668e-07 Final line search alpha, max atom move = 1 9.58668e-07 Iterations, force evaluations = 142 284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18263 | 0.18263 | 0.18263 | 0.0 | 85.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081151 | 0.0081151 | 0.0081151 | 0.0 | 3.79 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.06 Other | | 0.02317 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 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 : 65643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65643 -16.709024 -16.709024 -5.6317823 3.1106724 -5.7153569 -14.290662 -16.709024 0 65700 -16.709027 -16.709027 -0.0044208103 -0.39039098 0.94550017 -0.56837162 -16.709027 0 65800 -16.709027 -16.709027 -0.0025359184 -0.0054719415 -0.0021456328 9.8190199e-06 -16.709027 0 65890 -16.709027 -16.709027 -0.00022130939 0.0016727108 -0.0013651624 -0.00097147656 -16.709027 0 Loop time of 0.36259 on 1 procs for 247 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 = -16.7090235761 -16.7090266885 -16.7090266885 Force two-norm initial, final = 0.00971203 1.46424e-06 Force max component initial, final = 0.00841026 9.84381e-07 Final line search alpha, max atom move = 1 9.84381e-07 Iterations, force evaluations = 247 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31057 | 0.31057 | 0.31057 | 0.0 | 85.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013591 | 0.013591 | 0.013591 | 0.0 | 3.75 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.07 Other | | 0.03814 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63050 ave 63050 max 63050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63050 Ave neighs/atom = 543.534 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 : 65890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65890 -16.709657 -16.709657 -5.232508 4.5619075 -5.9761223 -14.283309 -16.709657 0 65900 -16.709659 -16.709659 -0.26395875 -0.67029145 -0.72022645 0.59864166 -16.709659 0 66000 -16.70966 -16.70966 0.0010756515 0.0097146114 -0.0021088992 -0.0043787576 -16.70966 0 66100 -16.70966 -16.70966 3.1819964e-05 2.081401e-05 5.9721236e-05 1.4924645e-05 -16.70966 0 66174 -16.70966 -16.70966 3.9909618e-06 6.3433688e-06 -4.0895997e-06 9.7191162e-06 -16.70966 0 Loop time of 0.635809 on 1 procs for 284 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7096566979 -16.7096600318 -16.7096600318 Force two-norm initial, final = 0.0100073 7.38894e-09 Force max component initial, final = 0.00840571 5.71972e-09 Final line search alpha, max atom move = 1 5.71972e-09 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54004 | 0.54004 | 0.54004 | 0.0 | 84.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046576 | 0.046576 | 0.046576 | 0.0 | 7.33 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.05 Other | | 0.04879 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 543.121 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 : 66174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66174 -16.710323 -16.710323 -5.7409778 4.2690383 -6.3346431 -15.157328 -16.710323 0 66200 -16.710326 -16.710326 0.77552308 2.6969875 -1.6577587 1.2873404 -16.710326 0 66300 -16.710326 -16.710326 -0.020561872 0.11983844 -0.10841313 -0.073110927 -16.710326 0 66400 -16.710326 -16.710326 -0.012775703 -0.021163457 -0.0050471393 -0.012116514 -16.710326 0 66500 -16.710326 -16.710326 -0.0032942871 -0.001261774 -0.0024610852 -0.0061600019 -16.710326 0 66589 -16.710326 -16.710326 9.5894315e-05 1.5480218e-06 8.8162357e-05 0.00019797257 -16.710326 0 Loop time of 0.692332 on 1 procs for 415 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7103227393 -16.7103264622 -16.7103264622 Force two-norm initial, final = 0.0105258 1.2912e-07 Force max component initial, final = 0.00891985 1.16504e-07 Final line search alpha, max atom move = 1 1.16504e-07 Iterations, force evaluations = 415 829 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59672 | 0.59672 | 0.59672 | 0.0 | 86.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02426 | 0.02426 | 0.02426 | 0.0 | 3.50 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.06 Other | | 0.07083 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62986 ave 62986 max 62986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62986 Ave neighs/atom = 542.983 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 : 66589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66589 -16.711021 -16.711021 -5.5508096 5.278922 -6.69411 -15.237241 -16.711021 0 66600 -16.711024 -16.711024 1.0589246 2.6030313 -0.52024004 1.0939826 -16.711024 0 66700 -16.711025 -16.711025 0.1285949 -0.10008344 0.39369851 0.092169635 -16.711025 0 66764 -16.711025 -16.711025 0.0052867498 0.01334089 -0.00084630614 0.003365666 -16.711025 0 Loop time of 0.339473 on 1 procs for 175 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 = -16.7110211289 -16.711025109 -16.711025109 Force two-norm initial, final = 0.0108434 1.13001e-05 Force max component initial, final = 0.00896663 7.85038e-06 Final line search alpha, max atom move = 1 7.85038e-06 Iterations, force evaluations = 175 350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27067 | 0.27067 | 0.27067 | 0.0 | 79.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010649 | 0.010649 | 0.010649 | 0.0 | 3.14 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.05 Other | | 0.05789 | | | 17.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62986 ave 62986 max 62986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62986 Ave neighs/atom = 542.983 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 : 66764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66764 -16.71175 -16.71175 -6.2622978 4.8040229 -7.0522896 -16.538627 -16.71175 0 66800 -16.711755 -16.711755 -0.0033501054 0.12437451 -0.041912241 -0.092512586 -16.711755 0 66900 -16.711755 -16.711755 -0.0002523602 -0.00028654051 -0.00021297497 -0.00025756512 -16.711755 0 66949 -16.711755 -16.711755 3.0440377e-06 -4.5919052e-06 2.032703e-05 -6.6030121e-06 -16.711755 0 Loop time of 0.279301 on 1 procs for 185 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 = -16.7117502173 -16.7117546824 -16.7117546824 Force two-norm initial, final = 0.0115371 2.78371e-08 Force max component initial, final = 0.0097322 1.19612e-08 Final line search alpha, max atom move = 0.5 5.98061e-09 Iterations, force evaluations = 185 370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2372 | 0.2372 | 0.2372 | 0.0 | 84.93 Neigh | 0.0020251 | 0.0020251 | 0.0020251 | 0.0 | 0.73 Comm | 0.010448 | 0.010448 | 0.010448 | 0.0 | 3.74 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.02 Modify | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.07 Other | | 0.02939 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62986 ave 62986 max 62986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62986 Ave neighs/atom = 542.983 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 : 66949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66949 -16.712509 -16.712509 -6.5117101 5.0582475 -7.4088981 -17.18448 -16.712509 0 67000 -16.712513 -16.712513 -0.16813517 -0.11507637 -0.12031699 -0.26901216 -16.712513 0 67100 -16.712513 -16.712513 -0.0010473571 -0.0003082712 -0.00013832058 -0.0026954795 -16.712513 0 67200 -16.712513 -16.712513 -8.9505515e-05 -0.00012029375 -0.00012013625 -2.8086545e-05 -16.712513 0 67244 -16.712513 -16.712513 -1.6272249e-05 -1.9678832e-05 -2.2724681e-05 -6.4132344e-06 -16.712513 0 Loop time of 0.533769 on 1 procs for 295 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 = -16.7125086446 -16.7125134573 -16.7125134573 Force two-norm initial, final = 0.0120146 1.82401e-08 Force max component initial, final = 0.010112 1.33717e-08 Final line search alpha, max atom move = 1 1.33717e-08 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45607 | 0.45607 | 0.45607 | 0.0 | 85.44 Neigh | 0.0030692 | 0.0030692 | 0.0030692 | 0.0 | 0.57 Comm | 0.0186 | 0.0186 | 0.0186 | 0.0 | 3.48 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.06 Other | | 0.05565 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 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 : 67244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67244 -16.713295 -16.713295 -6.7420703 5.3287483 -7.7646697 -17.79029 -16.713295 0 67300 -16.7133 -16.7133 -0.094465617 0.20808623 -0.17911436 -0.31236872 -16.7133 0 67400 -16.7133 -16.7133 0.014110479 0.12768922 -0.0018750601 -0.083482724 -16.7133 0 67500 -16.7133 -16.7133 0.018758548 0.04585068 0.043040118 -0.032615155 -16.7133 0 67600 -16.7133 -16.7133 -7.393031e-05 -0.00028700827 0.0001079705 -4.2753159e-05 -16.7133 0 67700 -16.7133 -16.7133 -4.3015673e-06 -5.5300236e-06 -3.1713649e-06 -4.2033133e-06 -16.7133 0 67800 -16.7133 -16.7133 -7.8077414e-09 -6.8535282e-09 -7.8693657e-09 -8.7003305e-09 -16.7133 0 67818 -16.7133 -16.7133 1.4757843e-09 7.5010885e-10 2.4047405e-09 1.2725036e-09 -16.7133 0 Loop time of 1.01351 on 1 procs for 574 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 = -16.7132947764 -16.7132999457 -16.7132999457 Force two-norm initial, final = 0.0124729 1.75409e-12 Force max component initial, final = 0.0104681 1.41496e-12 Final line search alpha, max atom move = 1 1.41496e-12 Iterations, force evaluations = 574 1147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87936 | 0.87936 | 0.87936 | 0.0 | 86.76 Neigh | 0.003005 | 0.003005 | 0.003005 | 0.0 | 0.30 Comm | 0.033849 | 0.033849 | 0.033849 | 0.0 | 3.34 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.06 Other | | 0.09653 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 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 : 67818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67818 -16.714107 -16.714107 -6.957432 5.6024391 -8.1183673 -18.356368 -16.714107 0 67900 -16.714113 -16.714113 -0.030421817 -0.0072360437 -0.045640526 -0.038388883 -16.714113 0 68000 -16.714113 -16.714113 2.446154e-05 2.6701952e-05 2.3815716e-05 2.2866951e-05 -16.714113 0 68100 -16.714113 -16.714113 -3.5296904e-08 -3.356741e-08 -3.4451508e-08 -3.7871794e-08 -16.714113 0 68102 -16.714113 -16.714113 1.878994e-09 3.594918e-09 1.2965565e-09 7.455075e-10 -16.714113 0 Loop time of 0.860014 on 1 procs for 284 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 = -16.7141069866 -16.7141125026 -16.7141125026 Force two-norm initial, final = 0.0129093 5.59526e-12 Force max component initial, final = 0.0108009 2.11514e-12 Final line search alpha, max atom move = 1 2.11514e-12 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7416 | 0.7416 | 0.7416 | 0.0 | 86.23 Neigh | 0.014643 | 0.014643 | 0.014643 | 0.0 | 1.70 Comm | 0.038393 | 0.038393 | 0.038393 | 0.0 | 4.46 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.01 Modify | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.04 Other | | 0.06499 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 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 : 68102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68102 -16.714943 -16.714943 -7.1564594 5.8793582 -8.469607 -18.879129 -16.714943 0 68200 -16.714949 -16.714949 0.0034685096 0.0065221017 0.0037455299 0.00013789719 -16.714949 0 68300 -16.714949 -16.714949 -0.00011292635 -0.00014780713 -5.0088902e-05 -0.00014088301 -16.714949 0 68400 -16.714949 -16.714949 1.8311867e-06 1.1606353e-06 -9.4706253e-06 1.380355e-05 -16.714949 0 68417 -16.714949 -16.714949 7.0254571e-07 7.9793108e-07 1.1551564e-06 1.5454965e-07 -16.714949 0 Loop time of 0.611131 on 1 procs for 315 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7149434639 -16.7149493126 -16.7149493126 Force two-norm initial, final = 0.013322 1.46684e-09 Force max component initial, final = 0.0111081 6.79655e-10 Final line search alpha, max atom move = 1 6.79655e-10 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48774 | 0.48774 | 0.48774 | 0.0 | 79.81 Neigh | 0.0019951 | 0.0019951 | 0.0019951 | 0.0 | 0.33 Comm | 0.04268 | 0.04268 | 0.04268 | 0.0 | 6.98 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.05 Other | | 0.07832 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 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 : 68417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68417 -16.715802 -16.715802 -7.7976572 5.9866834 -9.744095 -19.63556 -16.715802 0 68500 -16.715808 -16.715808 -0.1527976 -0.33684896 -0.082440359 -0.039103475 -16.715808 0 68600 -16.715808 -16.715808 -0.022671719 -0.028024059 0.07021256 -0.11020366 -16.715808 0 68700 -16.715808 -16.715808 -0.0012668098 -0.0072289428 0.0011061737 0.0023223397 -16.715808 0 68800 -16.715808 -16.715808 -8.771501e-05 0.0002361926 0.00013818372 -0.00063752135 -16.715808 0 68900 -16.715808 -16.715808 2.4053468e-07 2.0717112e-06 8.7428833e-07 -2.2243955e-06 -16.715808 0 69000 -16.715808 -16.715808 1.3528807e-08 1.2779497e-08 1.4925169e-08 1.2881753e-08 -16.715808 0 69017 -16.715808 -16.715808 -3.4972364e-09 -4.7014922e-09 -3.4525781e-09 -2.3376389e-09 -16.715808 0 Loop time of 1.77831 on 1 procs for 600 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.715802232 -16.7158084909 -16.7158084909 Force two-norm initial, final = 0.0140386 4.31547e-12 Force max component initial, final = 0.0115528 2.76602e-12 Final line search alpha, max atom move = 1 2.76602e-12 Iterations, force evaluations = 600 1199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5097 | 1.5097 | 1.5097 | 0.0 | 84.90 Neigh | 0.0041001 | 0.0041001 | 0.0041001 | 0.0 | 0.23 Comm | 0.077392 | 0.077392 | 0.077392 | 0.0 | 4.35 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.04 Other | | 0.1863 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63034 ave 63034 max 63034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63034 Ave neighs/atom = 543.397 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 : 69017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69017 -16.716682 -16.716682 -7.5017477 6.4446507 -9.1675733 -19.782321 -16.716682 0 69100 -16.716688 -16.716688 0.0056891011 0.0048198394 0.0089137627 0.0033337012 -16.716688 0 69172 -16.716688 -16.716688 -2.9685005e-06 -7.533309e-06 -4.257645e-06 2.8854525e-06 -16.716688 0 Loop time of 0.247519 on 1 procs for 155 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 = -16.7166817105 -16.7166881639 -16.7166881639 Force two-norm initial, final = 0.0140708 2.02017e-08 Force max component initial, final = 0.0116387 4.4319e-09 Final line search alpha, max atom move = 0.5 2.21595e-09 Iterations, force evaluations = 155 310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20673 | 0.20673 | 0.20673 | 0.0 | 83.52 Neigh | 0.0041106 | 0.0041106 | 0.0041106 | 0.0 | 1.66 Comm | 0.0094817 | 0.0094817 | 0.0094817 | 0.0 | 3.83 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.01 Modify | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.06 Other | | 0.02702 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63026 ave 63026 max 63026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63026 Ave neighs/atom = 543.328 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69172 -16.717579 -16.717579 -7.6424125 6.7316739 -9.5079066 -20.151005 -16.717579 0 69200 -16.717585 -16.717585 -1.0174051 -0.84857024 -2.7993575 0.59571234 -16.717585 0 69300 -16.717585 -16.717585 -6.03338e-05 -0.00032075212 -2.8884558e-05 0.00016863528 -16.717585 0 69400 -16.717585 -16.717585 -6.0082087e-07 -1.7047961e-05 5.6387335e-06 9.606765e-06 -16.717585 0 69500 -16.717585 -16.717585 1.1736933e-09 2.1618871e-09 7.5360017e-09 -6.176809e-09 -16.717585 0 69551 -16.717585 -16.717585 -3.1225661e-10 -2.9849992e-09 4.3122408e-10 1.6170052e-09 -16.717585 0 Loop time of 1.16367 on 1 procs for 379 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.717578775 -16.7175854894 -16.7175854894 Force two-norm initial, final = 0.0143993 2.23613e-12 Force max component initial, final = 0.0118552 1.75603e-12 Final line search alpha, max atom move = 1 1.75603e-12 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96041 | 0.96041 | 0.96041 | 0.0 | 82.53 Neigh | 0.0050459 | 0.0050459 | 0.0050459 | 0.0 | 0.43 Comm | 0.040804 | 0.040804 | 0.040804 | 0.0 | 3.51 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.04 Other | | 0.1568 | | | 13.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63026 ave 63026 max 63026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63026 Ave neighs/atom = 543.328 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69551 -16.718491 -16.718491 -7.7601453 7.0220824 -9.8431502 -20.459368 -16.718491 0 69600 -16.718498 -16.718498 0.74427035 1.0449324 0.33465446 0.85322424 -16.718498 0 69700 -16.718498 -16.718498 7.3033035e-05 3.6358877e-05 7.1852241e-05 0.00011088799 -16.718498 0 69767 -16.718498 -16.718498 -1.0440941e-07 -3.3800841e-07 -6.4692348e-07 6.7170366e-07 -16.718498 0 Loop time of 0.374946 on 1 procs for 216 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 = -16.7184908915 -16.7184978328 -16.7184978328 Force two-norm initial, final = 0.0146951 1.58309e-09 Force max component initial, final = 0.0120362 4.32806e-10 Final line search alpha, max atom move = 1 4.32806e-10 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31334 | 0.31334 | 0.31334 | 0.0 | 83.57 Neigh | 0.00401 | 0.00401 | 0.00401 | 0.0 | 1.07 Comm | 0.014323 | 0.014323 | 0.014323 | 0.0 | 3.82 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.06 Other | | 0.04298 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 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 : 69767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69767 -16.719415 -16.719415 -7.8530465 7.3157934 -10.172462 -20.702471 -16.719415 0 69800 -16.719422 -16.719422 2.6090609 3.9943892 0.72375461 3.1090389 -16.719422 0 69900 -16.719422 -16.719422 0.11008263 0.077374086 0.042211506 0.21066229 -16.719422 0 70000 -16.719422 -16.719422 0.010287999 0.02216287 0.0011172794 0.0075838476 -16.719422 0 70100 -16.719422 -16.719422 0.0003382134 0.0013910858 7.4733936e-05 -0.00045117952 -16.719422 0 70126 -16.719422 -16.719422 -1.0377117e-06 -2.6460206e-05 -2.2345829e-05 4.5692899e-05 -16.719422 0 Loop time of 0.728583 on 1 procs for 359 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 = -16.7194151901 -16.7194223186 -16.7194223186 Force two-norm initial, final = 0.0149557 1.62903e-07 Force max component initial, final = 0.0121788 3.04206e-08 Final line search alpha, max atom move = 0.5 1.52103e-08 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62329 | 0.62329 | 0.62329 | 0.0 | 85.55 Neigh | 0.003978 | 0.003978 | 0.003978 | 0.0 | 0.55 Comm | 0.024722 | 0.024722 | 0.024722 | 0.0 | 3.39 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.06 Other | | 0.07606 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 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 : 70126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70126 -16.720349 -16.720349 -7.9191018 7.6126797 -10.49491 -20.875075 -16.720349 0 70200 -16.720356 -16.720356 0.591246 0.095172096 0.48363893 1.194927 -16.720356 0 70300 -16.720356 -16.720356 0.0019895469 -0.0075697529 0.0023994047 0.011138989 -16.720356 0 70400 -16.720356 -16.720356 0.00036820547 0.0002054808 0.00023175874 0.00066737688 -16.720356 0 70481 -16.720356 -16.720356 2.129006e-08 -8.8053309e-07 -3.0003403e-07 1.2444373e-06 -16.720356 0 Loop time of 0.698669 on 1 procs for 355 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 = -16.7203485458 -16.720355817 -16.720355817 Force two-norm initial, final = 0.0151783 2.12098e-08 Force max component initial, final = 0.0122799 4.43262e-09 Final line search alpha, max atom move = 0.5 2.21631e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57407 | 0.57407 | 0.57407 | 0.0 | 82.17 Neigh | 0.0052459 | 0.0052459 | 0.0052459 | 0.0 | 0.75 Comm | 0.023313 | 0.023313 | 0.023313 | 0.0 | 3.34 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.06 Other | | 0.09555 | | | 13.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 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 : 70481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70481 -16.721288 -16.721288 -8.4172592 7.6645304 -10.835198 -22.08111 -16.721288 0 70500 -16.721295 -16.721295 0.85504712 -0.19103852 3.5941436 -0.83796368 -16.721295 0 70600 -16.721295 -16.721295 0.056361204 0.11020394 -0.29448429 0.35336396 -16.721295 0 70700 -16.721295 -16.721295 0.0018538361 0.003167651 0.0010507696 0.0013430878 -16.721295 0 70752 -16.721295 -16.721295 0.00030331028 0.00080977356 -0.0008003147 0.00090047199 -16.721295 0 Loop time of 0.595667 on 1 procs for 271 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7212878631 -16.7212954279 -16.7212954279 Force two-norm initial, final = 0.0158626 9.52695e-07 Force max component initial, final = 0.0129889 5.29693e-07 Final line search alpha, max atom move = 1 5.29693e-07 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50047 | 0.50047 | 0.50047 | 0.0 | 84.02 Neigh | 0.0062139 | 0.0062139 | 0.0062139 | 0.0 | 1.04 Comm | 0.016353 | 0.016353 | 0.016353 | 0.0 | 2.75 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.01 Modify | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.05 Other | | 0.07226 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 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 : 70752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70752 -16.72223 -16.72223 -7.9652497 8.2185742 -11.118284 -20.99604 -16.72223 0 70800 -16.722237 -16.722237 0.83916618 1.3491395 0.70524637 0.46311266 -16.722237 0 70900 -16.722237 -16.722237 0.00012698731 0.00053330873 0.0001200209 -0.00027236769 -16.722237 0 71000 -16.722237 -16.722237 6.7503103e-07 2.1456286e-06 4.9481283e-06 -5.0686638e-06 -16.722237 0 71014 -16.722237 -16.722237 -3.1612439e-05 -3.5860045e-05 -4.40034e-05 -1.4973871e-05 -16.722237 0 Loop time of 0.407045 on 1 procs for 262 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 = -16.7222298167 -16.7222372189 -16.7222372189 Force two-norm initial, final = 0.0155057 3.46528e-08 Force max component initial, final = 0.0123501 2.58829e-08 Final line search alpha, max atom move = 1 2.58829e-08 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34272 | 0.34272 | 0.34272 | 0.0 | 84.20 Neigh | 0.003988 | 0.003988 | 0.003988 | 0.0 | 0.98 Comm | 0.015436 | 0.015436 | 0.015436 | 0.0 | 3.79 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.07 Other | | 0.04453 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63042 ave 63042 max 63042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63042 Ave neighs/atom = 543.466 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 : 71014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71014 -16.72317 -16.72317 -7.9381076 8.5230655 -11.412746 -20.924643 -16.72317 0 71100 -16.723177 -16.723177 -0.019200046 -0.0014766611 -0.033568229 -0.022555248 -16.723177 0 71200 -16.723177 -16.723177 -0.013362319 -0.022366611 -0.014254136 -0.003466211 -16.723177 0 71300 -16.723177 -16.723177 -5.1489758e-05 -6.1562388e-05 2.0693521e-05 -0.00011360041 -16.723177 0 71400 -16.723177 -16.723177 -7.0659037e-06 -1.0732811e-06 -9.7867856e-06 -1.0337644e-05 -16.723177 0 71496 -16.723177 -16.723177 -3.0189998e-06 -6.2222906e-06 -2.9533967e-06 1.1868788e-07 -16.723177 0 Loop time of 1.35413 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 = -16.7231695978 -16.7231769777 -16.7231769777 Force two-norm initial, final = 0.0155992 4.07739e-09 Force max component initial, final = 0.0123077 3.65966e-09 Final line search alpha, max atom move = 1 3.65966e-09 Iterations, force evaluations = 482 963 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.183 | 1.183 | 1.183 | 0.0 | 87.36 Neigh | 0.0048037 | 0.0048037 | 0.0048037 | 0.0 | 0.35 Comm | 0.033143 | 0.033143 | 0.033143 | 0.0 | 2.45 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.04 Other | | 0.1326 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63074 ave 63074 max 63074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63074 Ave neighs/atom = 543.741 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 : 71496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71496 -16.724104 -16.724104 -7.64631 8.7850594 -12.341732 -19.382257 -16.724104 0 71500 -16.724108 -16.724108 -10.003452 -3.6877365 -1.5463296 -24.77629 -16.724108 0 71600 -16.724111 -16.724111 0.0047298482 0.017156131 0.01851769 -0.021484276 -16.724111 0 71700 -16.724111 -16.724111 -0.0028505184 -0.0029894066 -0.0038516671 -0.0017104817 -16.724111 0 71800 -16.724111 -16.724111 1.7220416e-05 2.8042842e-05 3.3311141e-05 -9.6927348e-06 -16.724111 0 71867 -16.724111 -16.724111 3.7345435e-06 2.3392183e-05 -1.5600486e-05 3.4119331e-06 -16.724111 0 Loop time of 0.753465 on 1 procs for 371 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7241035907 -16.7241108914 -16.7241108914 Force two-norm initial, final = 0.0151897 2.16656e-08 Force max component initial, final = 0.0114 1.37576e-08 Final line search alpha, max atom move = 1 1.37576e-08 Iterations, force evaluations = 371 741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63914 | 0.63914 | 0.63914 | 0.0 | 84.83 Neigh | 0.0060358 | 0.0060358 | 0.0060358 | 0.0 | 0.80 Comm | 0.026356 | 0.026356 | 0.026356 | 0.0 | 3.50 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.06 Other | | 0.08138 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63074 ave 63074 max 63074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63074 Ave neighs/atom = 543.741 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 : 71867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71867 -16.725028 -16.725028 -7.08875 9.5553516 -11.972835 -18.848767 -16.725028 0 71900 -16.725034 -16.725034 -0.48559757 -0.76191979 0.31423804 -1.009111 -16.725034 0 72000 -16.725035 -16.725035 0.0015734475 0.0014191537 0.0014320372 0.0018691515 -16.725035 0 72100 -16.725035 -16.725035 4.1774475e-06 9.0618065e-07 1.4210854e-05 -2.5846916e-06 -16.725035 0 72200 -16.725035 -16.725035 7.113663e-10 -4.1613142e-10 1.4401326e-09 1.1100977e-09 -16.725035 0 72246 -16.725035 -16.725035 -1.0549453e-09 -1.3030321e-09 -2.1027761e-09 2.4097228e-10 -16.725035 0 Loop time of 0.809009 on 1 procs for 379 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.725027818 -16.7250346806 -16.7250346806 Force two-norm initial, final = 0.0149937 1.52201e-12 Force max component initial, final = 0.0110859 1.23673e-12 Final line search alpha, max atom move = 1 1.23673e-12 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66085 | 0.66085 | 0.66085 | 0.0 | 81.69 Neigh | 0.0061102 | 0.0061102 | 0.0061102 | 0.0 | 0.76 Comm | 0.028226 | 0.028226 | 0.028226 | 0.0 | 3.49 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.06 Other | | 0.1132 | | | 13.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63058 ave 63058 max 63058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63058 Ave neighs/atom = 543.603 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 : 72246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72246 -16.725936 -16.725936 -7.6354264 9.4473186 -12.224672 -20.128925 -16.725936 0 72300 -16.725943 -16.725943 0.19098117 0.12573097 0.31312345 0.13408909 -16.725943 0 72400 -16.725943 -16.725943 0.016905054 0.015597773 0.0047476548 0.030369732 -16.725943 0 72500 -16.725943 -16.725943 0.00046408754 0.0004653013 0.0016329735 -0.00070601216 -16.725943 0 72600 -16.725943 -16.725943 5.4777316e-08 -1.2852296e-06 3.280123e-06 -1.8305615e-06 -16.725943 0 72602 -16.725943 -16.725943 -6.4618177e-08 -1.7308921e-07 1.9995808e-07 -2.2072339e-07 -16.725943 0 Loop time of 0.736958 on 1 procs for 356 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7259359868 -16.7259429041 -16.7259429041 Force two-norm initial, final = 0.0155845 9.88258e-09 Force max component initial, final = 0.0118384 1.95639e-09 Final line search alpha, max atom move = 0.5 9.78197e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61364 | 0.61364 | 0.61364 | 0.0 | 83.27 Neigh | 0.0045569 | 0.0045569 | 0.0045569 | 0.0 | 0.62 Comm | 0.025821 | 0.025821 | 0.025821 | 0.0 | 3.50 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.06 Other | | 0.09239 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8942 ave 8942 max 8942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63058 ave 63058 max 63058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63058 Ave neighs/atom = 543.603 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 : 72602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72602 -16.726824 -16.726824 -7.4505357 9.7576113 -12.464342 -19.644876 -16.726824 0 72700 -16.72683 -16.72683 0.1159997 0.037765347 0.17147192 0.13876184 -16.72683 0 72800 -16.72683 -16.72683 0.0090261528 0.012000339 0.013036132 0.0020419874 -16.72683 0 72900 -16.72683 -16.72683 5.048182e-05 0.00021548912 6.6440188e-05 -0.00013048384 -16.72683 0 72957 -16.72683 -16.72683 -1.1995651e-08 -7.0200424e-07 5.3336979e-07 1.326475e-07 -16.72683 0 Loop time of 0.662742 on 1 procs for 355 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 = -16.7268235473 -16.7268301717 -16.7268301717 Force two-norm initial, final = 0.0154724 8.86104e-09 Force max component initial, final = 0.0115533 1.86552e-09 Final line search alpha, max atom move = 0.5 9.32759e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5534 | 0.5534 | 0.5534 | 0.0 | 83.50 Neigh | 0.0058889 | 0.0058889 | 0.0058889 | 0.0 | 0.89 Comm | 0.025161 | 0.025161 | 0.025161 | 0.0 | 3.80 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.07 Other | | 0.07775 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63058 ave 63058 max 63058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63058 Ave neighs/atom = 543.603 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 : 72957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72957 -16.727685 -16.727685 -7.2203402 10.067318 -12.686076 -19.042262 -16.727685 0 73000 -16.727691 -16.727691 -0.059200238 -0.40699827 0.8530426 -0.62364505 -16.727691 0 73100 -16.727691 -16.727691 0.0027491839 0.033606202 -0.02866456 0.0033059099 -16.727691 0 73200 -16.727691 -16.727691 0.01831684 0.0036622452 0.019745536 0.03154274 -16.727691 0 73300 -16.727691 -16.727691 -0.001050231 -0.00039736676 -0.00053020338 -0.0022231229 -16.727691 0 73400 -16.727691 -16.727691 3.5185913e-06 4.5313573e-06 3.1778081e-06 2.8466085e-06 -16.727691 0 73500 -16.727691 -16.727691 -5.4215171e-08 -1.4737559e-08 -2.2751478e-08 -1.2515647e-07 -16.727691 0 73538 -16.727691 -16.727691 1.3770463e-09 1.1248642e-09 9.4998854e-10 2.0562861e-09 -16.727691 0 Loop time of 1.41911 on 1 procs for 581 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.727684723 -16.7276909858 -16.7276909858 Force two-norm initial, final = 0.0153052 2.17536e-12 Force max component initial, final = 0.0111985 1.20929e-12 Final line search alpha, max atom move = 1 1.20929e-12 Iterations, force evaluations = 581 1161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1982 | 1.1982 | 1.1982 | 0.0 | 84.43 Neigh | 0.0048549 | 0.0048549 | 0.0048549 | 0.0 | 0.34 Comm | 0.069202 | 0.069202 | 0.069202 | 0.0 | 4.88 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.05 Other | | 0.146 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63090 ave 63090 max 63090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63090 Ave neighs/atom = 543.879 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 : 73538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73538 -16.728514 -16.728514 -7.4050383 9.2911781 -13.121157 -18.385136 -16.728514 0 73600 -16.72852 -16.72852 0.032820216 0.028825759 0.046203484 0.023431404 -16.72852 0 73700 -16.72852 -16.72852 -0.00067951308 -0.003403637 0.0032922175 -0.0019271197 -16.72852 0 73800 -16.72852 -16.72852 -5.7031484e-05 -0.0001360081 2.8186133e-05 -6.3272484e-05 -16.72852 0 73837 -16.72852 -16.72852 1.2303079e-06 -2.0508533e-05 2.1783331e-06 2.2021123e-05 -16.72852 0 Loop time of 0.61687 on 1 procs for 299 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 = -16.7285143927 -16.7285202512 -16.7285202512 Force two-norm initial, final = 0.0149406 2.01551e-08 Force max component initial, final = 0.0108117 1.295e-08 Final line search alpha, max atom move = 1 1.295e-08 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50624 | 0.50624 | 0.50624 | 0.0 | 82.07 Neigh | 0.0040159 | 0.0040159 | 0.0040159 | 0.0 | 0.65 Comm | 0.017626 | 0.017626 | 0.017626 | 0.0 | 2.86 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.01 Modify | 0.00031447 | 0.00031447 | 0.00031447 | 0.0 | 0.05 Other | | 0.08861 | | | 14.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63090 ave 63090 max 63090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63090 Ave neighs/atom = 543.879 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 : 73837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73837 -16.729306 -16.729306 -6.6191946 10.673144 -13.071911 -17.458817 -16.729306 0 73900 -16.729312 -16.729312 0.012264244 -0.0063944158 -0.00030767956 0.043494827 -16.729312 0 74000 -16.729312 -16.729312 2.0412364e-05 8.9181741e-05 5.1489342e-06 -3.3093582e-05 -16.729312 0 74008 -16.729312 -16.729312 3.2748273e-05 -1.7444188e-06 7.0201298e-05 2.9787939e-05 -16.729312 0 Loop time of 0.279061 on 1 procs for 171 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 = -16.7293063402 -16.7293116873 -16.7293116873 Force two-norm initial, final = 0.0148051 5.61967e-08 Force max component initial, final = 0.0102667 4.1282e-08 Final line search alpha, max atom move = 1 4.1282e-08 Iterations, force evaluations = 171 342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23288 | 0.23288 | 0.23288 | 0.0 | 83.45 Neigh | 0.0054619 | 0.0054619 | 0.0054619 | 0.0 | 1.96 Comm | 0.010525 | 0.010525 | 0.010525 | 0.0 | 3.77 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.06 Other | | 0.02997 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63090 ave 63090 max 63090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63090 Ave neighs/atom = 543.879 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 : 74008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74008 -16.730054 -16.730054 -6.240168 10.974315 -13.229026 -16.465794 -16.730054 0 74100 -16.730059 -16.730059 -0.021624418 -0.022427316 -0.043762042 0.0013161039 -16.730059 0 74200 -16.730059 -16.730059 6.12683e-05 6.5792931e-05 3.7383172e-05 8.0628797e-05 -16.730059 0 74290 -16.730059 -16.730059 -8.0124866e-07 -1.0920424e-06 -8.8300073e-07 -4.2870287e-07 -16.730059 0 Loop time of 0.57877 on 1 procs for 282 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 = -16.730053719 -16.730058525 -16.730058525 Force two-norm initial, final = 0.0144758 9.96168e-10 Force max component initial, final = 0.00968243 6.42113e-10 Final line search alpha, max atom move = 1 6.42113e-10 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46413 | 0.46413 | 0.46413 | 0.0 | 80.19 Neigh | 0.0019691 | 0.0019691 | 0.0019691 | 0.0 | 0.34 Comm | 0.015759 | 0.015759 | 0.015759 | 0.0 | 2.72 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.05 Other | | 0.09657 | | | 16.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63106 ave 63106 max 63106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63106 Ave neighs/atom = 544.017 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 : 74290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74290 -16.73075 -16.73075 -5.8079669 11.269812 -13.361063 -15.33265 -16.73075 0 74300 -16.730754 -16.730754 -1.5164043 0.19920611 -2.2705334 -2.4778856 -16.730754 0 74400 -16.730754 -16.730754 -0.0011154652 -0.00029609946 0.0019121507 -0.004962447 -16.730754 0 74500 -16.730754 -16.730754 3.6919633e-07 1.1383907e-06 2.1322922e-06 -2.163094e-06 -16.730754 0 74600 -16.730754 -16.730754 6.5925392e-07 1.9275037e-06 1.4668189e-06 -1.4165608e-06 -16.730754 0 74700 -16.730754 -16.730754 4.8186787e-10 4.6718204e-11 -2.9839539e-10 1.6972808e-09 -16.730754 0 74721 -16.730754 -16.730754 4.6522334e-09 4.5259118e-09 2.6092665e-09 6.8215219e-09 -16.730754 0 Loop time of 0.701395 on 1 procs for 431 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 = -16.730750025 -16.730754248 -16.730754248 Force two-norm initial, final = 0.0140988 5.12782e-12 Force max component initial, final = 0.00901586 4.0112e-12 Final line search alpha, max atom move = 1 4.0112e-12 Iterations, force evaluations = 431 861 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60023 | 0.60023 | 0.60023 | 0.0 | 85.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025846 | 0.025846 | 0.025846 | 0.0 | 3.68 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.07 Other | | 0.07472 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74721 -16.731389 -16.731389 -5.3211676 11.557938 -13.465994 -14.055446 -16.731389 0 74800 -16.731392 -16.731392 -0.00082863345 -0.0036862053 0.0026730686 -0.0014727637 -16.731392 0 74900 -16.731392 -16.731392 -6.348617e-06 -1.5457631e-05 6.1742956e-06 -9.7625158e-06 -16.731392 0 74967 -16.731392 -16.731392 -7.0121609e-06 -2.8905447e-06 -1.1772778e-05 -6.3731598e-06 -16.731392 0 Loop time of 0.415032 on 1 procs for 246 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7313885608 -16.7313921726 -16.7313921726 Force two-norm initial, final = 0.0136807 8.13755e-09 Force max component initial, final = 0.00826463 6.9225e-09 Final line search alpha, max atom move = 1 6.9225e-09 Iterations, force evaluations = 246 491 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35748 | 0.35748 | 0.35748 | 0.0 | 86.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014634 | 0.014634 | 0.014634 | 0.0 | 3.53 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.06 Other | | 0.04259 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74967 -16.731963 -16.731963 -4.7788901 11.836784 -13.542152 -12.631302 -16.731963 0 75000 -16.731965 -16.731965 -0.60615374 -0.76109879 -0.58780693 -0.46955551 -16.731965 0 75100 -16.731965 -16.731965 -0.19449993 -0.19463686 -0.11364325 -0.27521967 -16.731965 0 75200 -16.731965 -16.731965 -0.10198364 -0.11123549 -0.02752984 -0.16718559 -16.731965 0 75300 -16.731965 -16.731965 -0.054349321 -0.039662722 -0.073662531 -0.049722711 -16.731965 0 75400 -16.731966 -16.731966 0.0098511836 0.010291651 -0.0041020538 0.023363954 -16.731966 0 75500 -16.731966 -16.731966 0.00070940074 0.00076088998 0.00077354531 0.00059376694 -16.731966 0 75600 -16.731966 -16.731966 1.7004186e-05 3.6005911e-05 4.9748643e-05 -3.4741996e-05 -16.731966 0 75673 -16.731966 -16.731966 -2.9192205e-09 6.342594e-07 -5.6293002e-07 -8.0087046e-08 -16.731966 0 Loop time of 1.29192 on 1 procs for 706 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 = -16.7319625115 -16.7319655012 -16.7319655012 Force two-norm initial, final = 0.0132315 2.60239e-09 Force max component initial, final = 0.00796263 5.15526e-10 Final line search alpha, max atom move = 0.5 2.57763e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1065 | 1.1065 | 1.1065 | 0.0 | 85.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057133 | 0.057133 | 0.057133 | 0.0 | 4.42 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.06 Other | | 0.1273 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63106 ave 63106 max 63106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63106 Ave neighs/atom = 544.017 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 : 75673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75673 -16.732465 -16.732465 -4.1806664 12.104275 -13.587858 -11.058417 -16.732465 0 75700 -16.732467 -16.732467 0.64004092 0.71457621 0.60795208 0.59759448 -16.732467 0 75800 -16.732467 -16.732467 -0.003297258 0.0084293463 -0.016820371 -0.0015007488 -16.732467 0 75900 -16.732467 -16.732467 -8.183791e-06 5.0578578e-06 -1.9015241e-05 -1.059399e-05 -16.732467 0 76000 -16.732467 -16.732467 7.0953577e-08 1.1100199e-07 9.406696e-07 -8.3881085e-07 -16.732467 0 76053 -16.732467 -16.732467 5.3737585e-09 5.5876342e-09 7.9806413e-09 2.553e-09 -16.732467 0 Loop time of 0.634454 on 1 procs for 380 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 = -16.7324650076 -16.7324673849 -16.7324673849 Force two-norm initial, final = 0.0127653 1.39583e-11 Force max component initial, final = 0.00798934 4.69252e-12 Final line search alpha, max atom move = 0.5 2.34626e-12 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5423 | 0.5423 | 0.5423 | 0.0 | 85.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02317 | 0.02317 | 0.02317 | 0.0 | 3.65 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.06 Other | | 0.06848 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63106 ave 63106 max 63106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63106 Ave neighs/atom = 544.017 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 : 76053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76053 -16.732889 -16.732889 -3.5266212 12.358143 -13.60165 -9.3363566 -16.732889 0 76100 -16.732891 -16.732891 0.7908968 0.52680519 1.2474273 0.59845792 -16.732891 0 76200 -16.732891 -16.732891 -0.015460069 -0.057223933 0.07635061 -0.065506883 -16.732891 0 76300 -16.732891 -16.732891 -0.00067450502 -0.013898231 0.013180443 -0.0013057268 -16.732891 0 76400 -16.732891 -16.732891 0.0038124621 0.00080094503 0.0064789623 0.0041574791 -16.732891 0 76434 -16.732891 -16.732891 -9.9810865e-08 -3.9964699e-06 3.3430342e-06 3.540031e-07 -16.732891 0 Loop time of 0.67599 on 1 procs for 381 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7328891979 -16.7328909958 -16.7328909958 Force two-norm initial, final = 0.0123007 7.77509e-09 Force max component initial, final = 0.0079973 2.34964e-09 Final line search alpha, max atom move = 0.5 1.17482e-09 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58197 | 0.58197 | 0.58197 | 0.0 | 86.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023552 | 0.023552 | 0.023552 | 0.0 | 3.48 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.06 Other | | 0.06994 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63106 ave 63106 max 63106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63106 Ave neighs/atom = 544.017 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 : 76434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76434 -16.733228 -16.733228 -2.8174726 12.595974 -13.58222 -7.4661716 -16.733228 0 76500 -16.73323 -16.73323 -0.01304141 0.090055637 -0.053088778 -0.076091089 -16.73323 0 76600 -16.73323 -16.73323 -1.9040869e-05 -4.9972281e-05 1.8968141e-05 -2.6118466e-05 -16.73323 0 76700 -16.73323 -16.73323 -1.1857888e-07 -1.877032e-08 -2.0067031e-07 -1.3629601e-07 -16.73323 0 76781 -16.73323 -16.73323 -4.76398e-11 -3.2237029e-10 -1.0496522e-11 1.8994741e-10 -16.73323 0 Loop time of 0.70144 on 1 procs for 347 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 = -16.7332283305 -16.7332296086 -16.7332296086 Force two-norm initial, final = 0.0118625 3.0906e-13 Force max component initial, final = 0.00798575 1.89529e-13 Final line search alpha, max atom move = 1 1.89529e-13 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59503 | 0.59503 | 0.59503 | 0.0 | 84.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021667 | 0.021667 | 0.021667 | 0.0 | 3.09 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.06 Other | | 0.08428 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63106 ave 63106 max 63106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63106 Ave neighs/atom = 544.017 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 : 76781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76781 -16.733476 -16.733476 -2.0546303 12.815234 -13.528524 -5.4506004 -16.733476 0 76800 -16.733477 -16.733477 0.052457806 0.12367245 -0.04932967 0.083030636 -16.733477 0 76900 -16.733477 -16.733477 -0.00010343454 -0.00015432663 0.0001363858 -0.00029236279 -16.733477 0 77000 -16.733477 -16.733477 -3.5274868e-07 -1.8534367e-06 1.4395455e-06 -6.4435488e-07 -16.733477 0 77043 -16.733477 -16.733477 -1.1053392e-06 -8.1688055e-07 -1.1807965e-06 -1.3183406e-06 -16.733477 0 Loop time of 0.588451 on 1 procs for 262 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7334758435 -16.7334766898 -16.7334766898 Force two-norm initial, final = 0.0114812 1.36886e-09 Force max component initial, final = 0.00795408 7.7512e-10 Final line search alpha, max atom move = 1 7.7512e-10 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52377 | 0.52377 | 0.52377 | 0.0 | 89.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016119 | 0.016119 | 0.016119 | 0.0 | 2.74 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.05 Other | | 0.04818 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77043 -16.733625 -16.733625 -1.2402446 13.013272 -13.439795 -3.2942104 -16.733625 0 77100 -16.733626 -16.733626 0.0031709951 -0.007162057 -0.011170952 0.027845995 -16.733626 0 77200 -16.733626 -16.733626 -2.6598583e-06 1.6990834e-05 -1.2650028e-05 -1.2320381e-05 -16.733626 0 77300 -16.733626 -16.733626 5.8871355e-08 1.9845863e-08 6.8408573e-08 8.835963e-08 -16.733626 0 77359 -16.733626 -16.733626 -1.5120354e-09 -1.3804892e-08 3.8267547e-09 5.4420316e-09 -16.733626 0 Loop time of 0.630965 on 1 procs for 316 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 = -16.7336254607 -16.7336259936 -16.7336259936 Force two-norm initial, final = 0.0111929 9.24589e-12 Force max component initial, final = 0.00790185 8.11609e-12 Final line search alpha, max atom move = 1 8.11609e-12 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51154 | 0.51154 | 0.51154 | 0.0 | 81.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020548 | 0.020548 | 0.020548 | 0.0 | 3.26 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.06 Other | | 0.09842 | | | 15.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77359 -16.733671 -16.733671 -0.37723828 13.187404 -13.315611 -1.0035081 -16.733671 0 77400 -16.733672 -16.733672 -0.0087892155 -0.040157949 -0.032362965 0.046153267 -16.733672 0 77425 -16.733672 -16.733672 0.00023318172 4.9165163e-05 0.00048398319 0.00016639681 -16.733672 0 Loop time of 0.170222 on 1 procs for 66 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 = -16.7336712931 -16.7336716619 -16.7336716619 Force two-norm initial, final = 0.0110365 1.07497e-06 Force max component initial, final = 0.00782879 2.84566e-07 Final line search alpha, max atom move = 1 2.84566e-07 Iterations, force evaluations = 66 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14163 | 0.14163 | 0.14163 | 0.0 | 83.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041087 | 0.0041087 | 0.0041087 | 0.0 | 2.41 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.01 Modify | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.04 Other | | 0.02439 | | | 14.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63122 ave 63122 max 63122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63122 Ave neighs/atom = 544.155 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:02:31 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.19061 3.19061 3.19061 Created orthogonal box = (0 0 0) to (3.90769 2.25611 106.842) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.21025 4.51221 5.52631 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.2675 ghost atom cutoff = 10.2675 binsize = 5.13377, bins = 1 1 21 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) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -16.413586 -16.413586 2511.6552 -198.23367 -198.23367 7931.4329 -16.413586 0 100 -16.667302 -16.667302 14.9952 14.47683 13.852763 16.656007 -16.667302 0 200 -16.668532 -16.668532 30.999263 9.6007395 64.320746 19.076302 -16.668532 0 300 -16.668828 -16.668828 2.5303587 1.602013 4.3990256 1.5900375 -16.668828 0 400 -16.668833 -16.668833 0.0042835732 -0.0048105305 0.096470028 -0.078808778 -16.668833 0 500 -16.710846 -16.710846 46.083318 -20.569713 63.329841 95.489827 -16.710846 0 600 -16.719705 -16.719705 -44.458993 -5.6307223 -97.770866 -29.97539 -16.719705 0 700 -16.725781 -16.725781 -6.1893866 -5.3074344 0.065203466 -13.325929 -16.725781 0 800 -16.727566 -16.727566 -4.8027325 -1.118271 -4.7396497 -8.5502769 -16.727566 0 900 -16.728203 -16.728203 -27.625123 -37.718592 8.5322795 -53.689058 -16.728203 0 1000 -16.7291 -16.7291 1.3684221 6.3514014 2.7787093 -5.0248445 -16.7291 0 1100 -16.729239 -16.729239 -27.023956 -10.273651 -31.889806 -38.908412 -16.729239 0 1200 -16.729339 -16.729339 0.069278097 -11.019901 10.686774 0.54096212 -16.729339 0 1300 -16.729404 -16.729404 0.80271922 0.64392067 -0.16594944 1.9301864 -16.729404 0 1400 -16.729447 -16.729447 -5.2342129 -2.4649738 -2.4484776 -10.789187 -16.729447 0 1500 -16.729482 -16.729482 -0.55243427 6.333352 -7.00056 -0.99009482 -16.729482 0 1600 -16.729495 -16.729495 -1.4707364 -1.9078553 -1.5927255 -0.91162841 -16.729495 0 1700 -16.729497 -16.729497 0.011696192 0.031708641 0.1447685 -0.14138857 -16.729497 0 1800 -16.729497 -16.729497 -0.018070365 -0.0084224972 -0.02357749 -0.022211107 -16.729497 0 1900 -16.729497 -16.729497 -0.012432908 -0.015516329 -0.017514429 -0.0042679676 -16.729497 0 2000 -16.729497 -16.729497 0.0014588989 0.0016897206 0.0017757657 0.00091121053 -16.729497 0 2100 -16.729497 -16.729497 -0.00096437717 -0.0016072961 -0.00040004643 -0.00088578896 -16.729497 0 2189 -16.729497 -16.729497 5.9666155e-05 -9.627764e-05 0.00019360455 8.1671558e-05 -16.729497 0 Loop time of 4.66295 on 1 procs for 2189 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 = -16.4135858321 -16.7294974085 -16.7294974085 Force two-norm initial, final = 5.30731 1.36404e-07 Force max component initial, final = 4.66297 1.13583e-07 Final line search alpha, max atom move = 1 1.13583e-07 Iterations, force evaluations = 2189 4371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.369 | 3.369 | 3.369 | 0.0 | 72.25 Neigh | 0.6289 | 0.6289 | 0.6289 | 0.0 | 13.49 Comm | 0.18557 | 0.18557 | 0.18557 | 0.0 | 3.98 Output | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4788 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8924 ave 8924 max 8924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 Neighbor list builds = 370 Dangerous builds = 175 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2189 -16.411724 -16.411724 2498.8581 521.20307 -896.71454 7872.0857 -16.411724 0 2200 -16.635671 -16.635671 -254.04878 -376.46134 87.13616 -472.82117 -16.635671 0 2300 -16.662317 -16.662317 -20.107009 4.9347613 -45.641591 -19.614198 -16.662317 0 2400 -16.663825 -16.663825 -32.683211 4.7332215 -124.69071 21.907856 -16.663825 0 2500 -16.713412 -16.713412 59.932717 50.340461 26.231159 103.22653 -16.713412 0 2600 -16.725433 -16.725433 -58.831099 -29.936047 -84.343248 -62.214002 -16.725433 0 2700 -16.728205 -16.728205 3.9001667 11.11292 3.6879795 -3.1003993 -16.728205 0 2800 -16.729261 -16.729261 15.463194 45.94491 -29.503834 29.948506 -16.729261 0 2900 -16.73269 -16.73269 1.6992501 -2.1144493 7.2144204 -0.002220928 -16.73269 0 3000 -16.732863 -16.732863 -9.7282818 -22.449359 -13.337313 6.6018268 -16.732863 0 3100 -16.733005 -16.733005 3.5504342 6.9256433 2.850691 0.87496842 -16.733005 0 3200 -16.733075 -16.733075 1.2937598 0.15513466 2.6141349 1.1120098 -16.733075 0 3300 -16.733176 -16.733176 -1.290723 -4.2307434 -0.92864959 1.287224 -16.733176 0 3400 -16.733246 -16.733246 -0.16208025 -0.95132472 0.5005736 -0.035489651 -16.733246 0 3500 -16.733261 -16.733261 1.050314 1.5321776 0.35180831 1.2669562 -16.733261 0 3600 -16.733275 -16.733275 -0.10621511 -0.15727531 -0.064418775 -0.096951246 -16.733275 0 3700 -16.733276 -16.733276 -0.033261455 -0.018403434 0.014639995 -0.096020928 -16.733276 0 3800 -16.733276 -16.733276 -0.0037642789 -0.012753304 -0.00099484704 0.0024553146 -16.733276 0 3900 -16.733276 -16.733276 -0.0002641804 -0.001568437 0.0012916593 -0.00051576348 -16.733276 0 3974 -16.733276 -16.733276 -4.5759323e-06 -4.6294216e-05 2.8076353e-05 4.4900664e-06 -16.733276 0 Loop time of 3.85685 on 1 procs for 1785 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.4117239292 -16.7332763592 -16.7332763592 Force two-norm initial, final = 5.2928 2.3138e-07 Force max component initial, final = 4.62872 5.16327e-08 Final line search alpha, max atom move = 0.5 2.58164e-08 Iterations, force evaluations = 1785 3564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8744 | 2.8744 | 2.8744 | 0.0 | 74.53 Neigh | 0.44021 | 0.44021 | 0.44021 | 0.0 | 11.41 Comm | 0.17827 | 0.17827 | 0.17827 | 0.0 | 4.62 Output | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3635 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 Neighbor list builds = 308 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 : 3974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3974 -16.694836 -16.694836 332.1819 -386.93093 523.67068 859.80596 -16.694836 0 4000 -16.703133 -16.703133 -15.677856 -131.10898 10.659231 73.416185 -16.703133 0 4100 -16.703811 -16.703811 -0.64235052 1.0978897 -3.1238997 0.098958479 -16.703811 0 4200 -16.703816 -16.703816 -0.078682182 -0.055258728 -0.43069599 0.24990817 -16.703816 0 4300 -16.703816 -16.703816 0.10641125 0.16422662 0.07558306 0.079424073 -16.703816 0 4400 -16.703816 -16.703816 0.0083565405 0.009870339 0.0043300735 0.010869209 -16.703816 0 4500 -16.703816 -16.703816 0.00017750071 -0.00084867421 0.00059733287 0.00078384346 -16.703816 0 4587 -16.703816 -16.703816 -0.0012815328 -0.00043287273 -0.001776428 -0.0016352976 -16.703816 0 Loop time of 1.10275 on 1 procs for 613 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 = -16.694835744 -16.7038161471 -16.7038161471 Force two-norm initial, final = 0.662546 1.46347e-06 Force max component initial, final = 0.505496 1.0448e-06 Final line search alpha, max atom move = 1 1.0448e-06 Iterations, force evaluations = 613 1225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87355 | 0.87355 | 0.87355 | 0.0 | 79.22 Neigh | 0.063041 | 0.063041 | 0.063041 | 0.0 | 5.72 Comm | 0.041385 | 0.041385 | 0.041385 | 0.0 | 3.75 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.07 Other | | 0.1239 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63234 ave 63234 max 63234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63234 Ave neighs/atom = 545.121 Neighbor list builds = 53 Dangerous builds = 23 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4587 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.464 | 3.464 | 3.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4587 -16.703804 -16.703804 0.12063592 -0.086804346 0.12840776 0.32030436 -16.703804 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: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 4587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4587 -16.703804 -16.703804 0.12063592 -0.086804346 0.12840776 0.32030436 -16.703804 0 4600 -16.703804 -16.703804 0.0041003374 -0.0030698 0.01296337 0.0024074425 -16.703804 0 4681 -16.703804 -16.703804 5.771273e-06 1.2374846e-05 9.0250319e-06 -4.0860591e-06 -16.703804 0 Loop time of 0.150134 on 1 procs for 94 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 = -16.7038041999 -16.7038042017 -16.7038042017 Force two-norm initial, final = 0.00022228 8.75409e-08 Force max component initial, final = 0.000188537 1.68384e-08 Final line search alpha, max atom move = 0.5 8.41922e-09 Iterations, force evaluations = 94 188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12766 | 0.12766 | 0.12766 | 0.0 | 85.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055759 | 0.0055759 | 0.0055759 | 0.0 | 3.71 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.07 Other | | 0.01677 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4681 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.464 | 3.464 | 3.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4681 -16.703802 -16.703802 0.034338206 -0.026718135 0.039973986 0.089758768 -16.703802 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: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 4681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4681 -16.703802 -16.703802 0.034338206 -0.026718135 0.039973986 0.089758768 -16.703802 0 4700 -16.703802 -16.703802 -0.00038106169 0.011490291 -0.014191629 0.0015581524 -16.703802 0 4732 -16.703802 -16.703802 -0.00030798354 -0.00027439759 -0.00031128981 -0.00033826323 -16.703802 0 Loop time of 0.0844631 on 1 procs for 51 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 = -16.7038022091 -16.7038022092 -16.7038022092 Force two-norm initial, final = 6.45444e-05 3.39171e-07 Force max component initial, final = 5.28336e-05 1.99108e-07 Final line search alpha, max atom move = 1 1.99108e-07 Iterations, force evaluations = 51 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071647 | 0.071647 | 0.071647 | 0.0 | 84.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031478 | 0.0031478 | 0.0031478 | 0.0 | 3.73 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.04 Modify | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.06 Other | | 0.009586 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4732 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.464 | 3.464 | 3.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4732 -16.70381 -16.70381 -0.053560104 0.032619107 -0.050549038 -0.14275038 -16.70381 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: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 4732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4732 -16.70381 -16.70381 -0.053560104 0.032619107 -0.050549038 -0.14275038 -16.70381 0 4779 -16.70381 -16.70381 -2.2849546e-05 -8.4062742e-05 6.2469281e-05 -4.6955178e-05 -16.70381 0 Loop time of 0.065269 on 1 procs for 47 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 = -16.7038101705 -16.7038101708 -16.7038101708 Force two-norm initial, final = 9.50176e-05 3.02821e-07 Force max component initial, final = 8.40254e-05 7.91806e-08 Final line search alpha, max atom move = 0.5 3.95903e-08 Iterations, force evaluations = 47 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056344 | 0.056344 | 0.056344 | 0.0 | 86.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024021 | 0.0024021 | 0.0024021 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.07 Other | | 0.006477 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4779 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.464 | 3.464 | 3.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4779 -16.703805 -16.703805 0.037553316 -0.023985584 0.036459247 0.10018628 -16.703805 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: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 4779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4779 -16.703805 -16.703805 0.037553316 -0.023985584 0.036459247 0.10018628 -16.703805 0 4800 -16.703805 -16.703805 0.0023272023 -0.0022742831 -0.00046474182 0.0097206318 -16.703805 0 4825 -16.703805 -16.703805 -3.0327415e-05 -2.4709672e-05 -7.8053419e-05 1.1780848e-05 -16.703805 0 Loop time of 0.0871949 on 1 procs for 46 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 = -16.7038049456 -16.7038049458 -16.7038049458 Force two-norm initial, final = 6.72639e-05 2.23159e-07 Force max component initial, final = 5.89714e-05 5.67658e-08 Final line search alpha, max atom move = 0.5 2.83829e-08 Iterations, force evaluations = 46 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07346 | 0.07346 | 0.07346 | 0.0 | 84.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032582 | 0.0032582 | 0.0032582 | 0.0 | 3.74 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.08 Other | | 0.01039 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4825 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.464 | 3.464 | 3.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4825 -16.703802 -16.703802 0.015648866 -0.0090193495 0.013766589 0.042199359 -16.703802 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: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 4825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4825 -16.703802 -16.703802 0.015648866 -0.0090193495 0.013766589 0.042199359 -16.703802 0 4857 -16.703802 -16.703802 0.00033210314 0.0020456721 -0.0018251208 0.00077575807 -16.703802 0 Loop time of 0.0548718 on 1 procs for 32 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7038022092 -16.7038022092 -16.7038022092 Force two-norm initial, final = 2.75839e-05 1.74453e-06 Force max component initial, final = 2.48393e-05 1.20412e-06 Final line search alpha, max atom move = 1 1.20412e-06 Iterations, force evaluations = 32 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046641 | 0.046641 | 0.046641 | 0.0 | 85.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020075 | 0.0020075 | 0.0020075 | 0.0 | 3.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.08 Other | | 0.006182 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4857 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.464 | 3.464 | 3.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4857 -16.703802 -16.703802 -0.0058854174 0.0079571074 -0.010531243 -0.015082116 -16.703802 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: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 4857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4857 -16.703802 -16.703802 -0.0058854174 0.0079571074 -0.010531243 -0.015082116 -16.703802 0 4900 -16.703802 -16.703802 2.6584089e-05 2.8667987e-05 1.7423863e-06 4.9341893e-05 -16.703802 0 4955 -16.703802 -16.703802 -0.00010544521 -0.00031703063 4.110652e-05 -4.0411526e-05 -16.703802 0 Loop time of 0.239659 on 1 procs for 98 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7038019612 -16.7038019612 -16.7038019612 Force two-norm initial, final = 1.31036e-05 1.90693e-07 Force max component initial, final = 8.8776e-06 1.8661e-07 Final line search alpha, max atom move = 1 1.8661e-07 Iterations, force evaluations = 98 195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20951 | 0.20951 | 0.20951 | 0.0 | 87.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007266 | 0.007266 | 0.007266 | 0.0 | 3.03 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.04 Other | | 0.02276 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4955 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.464 | 3.464 | 3.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4955 -16.703804 -16.703804 -0.028217905 0.020500281 -0.031214646 -0.073939351 -16.703804 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: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 4955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4955 -16.703804 -16.703804 -0.028217905 0.020500281 -0.031214646 -0.073939351 -16.703804 0 5000 -16.703804 -16.703804 0.001125339 0.00049297773 0.0016331313 0.0012499078 -16.703804 0 5039 -16.703804 -16.703804 -0.00014649113 0.00052739494 -0.0014246147 0.00045774636 -16.703804 0 Loop time of 0.119889 on 1 procs for 84 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7038042016 -16.7038042017 -16.7038042017 Force two-norm initial, final = 5.2076e-05 9.47871e-07 Force max component initial, final = 4.3522e-05 8.38554e-07 Final line search alpha, max atom move = 1 8.38554e-07 Iterations, force evaluations = 84 167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10291 | 0.10291 | 0.10291 | 0.0 | 85.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043809 | 0.0043809 | 0.0043809 | 0.0 | 3.65 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.07 Other | | 0.0125 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5039 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.464 | 3.464 | 3.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5039 -16.703803 -16.703803 0.016647335 -0.011745178 0.017023005 0.044664178 -16.703803 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: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 5039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5039 -16.703803 -16.703803 0.016647335 -0.011745178 0.017023005 0.044664178 -16.703803 0 5100 -16.703803 -16.703803 -0.00020499623 0.00025775813 -0.00065818872 -0.00021455812 -16.703803 0 5165 -16.703803 -16.703803 -1.9859169e-05 -5.1292881e-05 2.4542994e-06 -1.0738925e-05 -16.703803 0 Loop time of 0.187948 on 1 procs for 126 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7038027704 -16.7038027704 -16.7038027704 Force two-norm initial, final = 3.08993e-05 3.35131e-08 Force max component initial, final = 2.62901e-05 3.01919e-08 Final line search alpha, max atom move = 1 3.01919e-08 Iterations, force evaluations = 126 251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16125 | 0.16125 | 0.16125 | 0.0 | 85.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067887 | 0.0067887 | 0.0067887 | 0.0 | 3.61 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.07 Other | | 0.01976 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5165 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.464 | 3.464 | 3.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5165 -16.703802 -16.703802 0.011300103 -0.0085970183 0.01281222 0.029685108 -16.703802 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: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 5165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5165 -16.703802 -16.703802 0.011300103 -0.0085970183 0.01281222 0.029685108 -16.703802 0 5200 -16.703802 -16.703802 7.1155944e-06 0.00038319446 0.00020281048 -0.00056465815 -16.703802 0 5300 -16.703802 -16.703802 3.8596856e-07 -4.6282703e-06 2.2621876e-06 3.5239884e-06 -16.703802 0 5341 -16.703802 -16.703802 -1.6397741e-07 -4.8442166e-08 -8.4472504e-08 -3.5901757e-07 -16.703802 0 Loop time of 0.285348 on 1 procs for 176 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 = -16.7038019612 -16.7038019612 -16.7038019612 Force two-norm initial, final = 2.10964e-05 2.21839e-10 Force max component initial, final = 1.74732e-05 2.11324e-10 Final line search alpha, max atom move = 1 2.11324e-10 Iterations, force evaluations = 176 351 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24267 | 0.24267 | 0.24267 | 0.0 | 85.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010628 | 0.010628 | 0.010628 | 0.0 | 3.72 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.07 Other | | 0.0318 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5341 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.464 | 3.464 | 3.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5341 -16.703802 -16.703802 0.0058457409 -0.0048190912 0.0071719113 0.015184403 -16.703802 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: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 5341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5341 -16.703802 -16.703802 0.0058457409 -0.0048190912 0.0071719113 0.015184403 -16.703802 0 5400 -16.703802 -16.703802 -4.1242826e-05 -4.1702269e-05 -4.3747279e-05 -3.827893e-05 -16.703802 0 5407 -16.703802 -16.703802 2.282067e-07 5.8420152e-07 3.2378463e-07 -2.2336606e-07 -16.703802 0 Loop time of 0.117327 on 1 procs for 66 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7038017742 -16.7038017742 -16.7038017742 Force two-norm initial, final = 1.11893e-05 1.00925e-08 Force max component initial, final = 8.93781e-06 3.05373e-09 Final line search alpha, max atom move = 0.5 1.52686e-09 Iterations, force evaluations = 66 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099115 | 0.099115 | 0.099115 | 0.0 | 84.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043893 | 0.0043893 | 0.0043893 | 0.0 | 3.74 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.07 Other | | 0.01372 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5407 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.464 | 3.464 | 3.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5407 -16.703802 -16.703802 0.00037196908 -0.0010918964 0.0015346086 0.00067319499 -16.703802 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: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 5407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5407 -16.703802 -16.703802 0.00037196908 -0.0010918964 0.0015346086 0.00067319499 -16.703802 0 5438 -16.703802 -16.703802 6.1114205e-07 -3.4500446e-06 -2.5855833e-06 7.8690541e-06 -16.703802 0 Loop time of 0.0529809 on 1 procs for 31 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 = -16.7038022092 -16.7038022092 -16.7038022092 Force two-norm initial, final = 1.73743e-06 1.06356e-08 Force max component initial, final = 9.03298e-07 4.63187e-09 Final line search alpha, max atom move = 0.5 2.31593e-09 Iterations, force evaluations = 31 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045089 | 0.045089 | 0.045089 | 0.0 | 85.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019567 | 0.0019567 | 0.0019567 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.08 Other | | 0.005892 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5438 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.464 | 3.464 | 3.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5438 -16.703802 -16.703802 0.00049901386 7.6976247e-05 -6.501763e-05 0.0014850829 -16.703802 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: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 5438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5438 -16.703802 -16.703802 0.00049901386 7.6976247e-05 -6.501763e-05 0.0014850829 -16.703802 0 5450 -16.703802 -16.703802 -1.1065878e-05 -1.1999665e-05 -1.075847e-05 -1.04395e-05 -16.703802 0 Loop time of 0.0210822 on 1 procs for 12 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7038019139 -16.7038019139 -16.7038019139 Force two-norm initial, final = 9.18495e-07 3.13853e-08 Force max component initial, final = 8.74146e-07 8.99959e-09 Final line search alpha, max atom move = 0.5 4.49979e-09 Iterations, force evaluations = 12 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017826 | 0.017826 | 0.017826 | 0.0 | 84.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 4.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.08 Other | | 0.002369 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5450 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.464 | 3.464 | 3.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5450 -16.703802 -16.703802 -0.00088120313 0.0010000508 -0.0014826025 -0.0021610577 -16.703802 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: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 5450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5450 -16.703802 -16.703802 -0.00088120313 0.0010000508 -0.0014826025 -0.0021610577 -16.703802 0 5468 -16.703802 -16.703802 6.0720236e-07 5.2294001e-07 5.9735339e-07 7.0131367e-07 -16.703802 0 Loop time of 0.0343652 on 1 procs for 18 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7038017742 -16.7038017742 -16.7038017742 Force two-norm initial, final = 1.94678e-06 2.18361e-08 Force max component initial, final = 1.27204e-06 6.29739e-09 Final line search alpha, max atom move = 0.5 3.1487e-09 Iterations, force evaluations = 18 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028853 | 0.028853 | 0.028853 | 0.0 | 83.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012941 | 0.0012941 | 0.0012941 | 0.0 | 3.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.08 Other | | 0.004191 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5468 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.464 | 3.464 | 3.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5468 -16.703802 -16.703802 -0.0022380552 0.0019442011 -0.0028806521 -0.0057777145 -16.703802 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: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 5468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5468 -16.703802 -16.703802 -0.0022380552 0.0019442011 -0.0028806521 -0.0057777145 -16.703802 0 5482 -16.703802 -16.703802 -0.00070493676 0.00015123435 -0.001666856 -0.00059918867 -16.703802 0 Loop time of 0.0191789 on 1 procs for 14 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 = -16.7038017899 -16.7038017899 -16.7038017899 Force two-norm initial, final = 4.36249e-06 1.05008e-06 Force max component initial, final = 3.40087e-06 9.81141e-07 Final line search alpha, max atom move = 1 9.81141e-07 Iterations, force evaluations = 14 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016573 | 0.016573 | 0.016573 | 0.0 | 86.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.08 Other | | 0.001896 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5482 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.464 | 3.464 | 3.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5482 -16.703802 -16.703802 0.00058546606 -0.00093706354 -5.0046764e-05 0.0027435085 -16.703802 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: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 5482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5482 -16.703802 -16.703802 0.00058546606 -0.00093706354 -5.0046764e-05 0.0027435085 -16.703802 0 5500 -16.703802 -16.703802 3.2720052e-05 -0.00022358421 0.00015024762 0.00017149675 -16.703802 0 5600 -16.703802 -16.703802 7.4151799e-06 8.7525262e-06 2.7333808e-06 1.0759633e-05 -16.703802 0 5700 -16.703802 -16.703802 -8.6302069e-07 -1.5951123e-06 -5.6080363e-07 -4.3314619e-07 -16.703802 0 5800 -16.703802 -16.703802 -3.9167209e-07 -4.0678539e-07 -1.534166e-08 -7.5288922e-07 -16.703802 0 5900 -16.703802 -16.703802 -3.6705089e-08 -1.4256604e-08 -3.8027304e-08 -5.7831361e-08 -16.703802 0 5946 -16.703802 -16.703802 6.4423161e-09 9.0770895e-09 5.4161175e-09 4.8337411e-09 -16.703802 0 Loop time of 0.757342 on 1 procs for 464 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 = -16.7038017626 -16.7038017626 -16.7038017626 Force two-norm initial, final = 1.9798e-06 7.17094e-12 Force max component initial, final = 1.61488e-06 5.34294e-12 Final line search alpha, max atom move = 1 5.34294e-12 Iterations, force evaluations = 464 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66288 | 0.66288 | 0.66288 | 0.0 | 87.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024293 | 0.024293 | 0.024293 | 0.0 | 3.21 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.06 Other | | 0.06957 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5946 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.464 | 3.464 | 3.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5946 -16.703802 -16.703802 0.0009482779 -0.00085537947 0.001264461 0.0024357522 -16.703802 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: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 5946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5946 -16.703802 -16.703802 0.0009482779 -0.00085537947 0.001264461 0.0024357522 -16.703802 0 5969 -16.703802 -16.703802 -4.3295287e-08 -8.3286953e-06 9.2474274e-06 -1.048618e-06 -16.703802 0 Loop time of 0.031554 on 1 procs for 23 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7038017742 -16.7038017742 -16.7038017742 Force two-norm initial, final = 1.8747e-06 3.11133e-08 Force max component initial, final = 1.43373e-06 1.00722e-08 Final line search alpha, max atom move = 0.5 5.03608e-09 Iterations, force evaluations = 23 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027327 | 0.027327 | 0.027327 | 0.0 | 86.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011365 | 0.0011365 | 0.0011365 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.06 Other | | 0.003071 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5969 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.464 | 3.464 | 3.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5969 -16.703802 -16.703802 -0.0004314114 0.00039025126 -0.00057893474 -0.0011055507 -16.703802 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: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 5969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5969 -16.703802 -16.703802 -0.0004314114 0.00039025126 -0.00057893474 -0.0011055507 -16.703802 0 6000 -16.703802 -16.703802 1.3806278e-07 -1.5785953e-05 1.7136755e-06 1.4486466e-05 -16.703802 0 6027 -16.703802 -16.703802 1.3680261e-09 -8.8604274e-09 2.264596e-09 1.069991e-08 -16.703802 0 Loop time of 0.139723 on 1 procs for 58 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7038017635 -16.7038017635 -16.7038017635 Force two-norm initial, final = 8.58431e-07 9.10891e-10 Force max component initial, final = 6.50747e-07 2.55959e-10 Final line search alpha, max atom move = 0.5 1.27979e-10 Iterations, force evaluations = 58 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11225 | 0.11225 | 0.11225 | 0.0 | 80.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037594 | 0.0037594 | 0.0037594 | 0.0 | 2.69 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.01 Modify | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.05 Other | | 0.02363 | | | 16.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6027 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.464 | 3.464 | 3.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6027 -16.703802 -16.703802 -0.00051689958 0.0004567981 -0.000676268 -0.0013312288 -16.703802 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: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 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 : 6027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6027 -16.703802 -16.703802 -0.00051689958 0.0004567981 -0.000676268 -0.0013312288 -16.703802 0 6100 -16.703802 -16.703802 3.8201968e-07 5.9286055e-07 5.8700653e-07 -3.3808051e-08 -16.703802 0 6200 -16.703802 -16.703802 1.4716506e-08 -3.7703926e-09 3.6493345e-08 1.1426566e-08 -16.703802 0 6241 -16.703802 -16.703802 -3.7942023e-10 2.084732e-10 -1.041825e-09 -3.0490891e-10 -16.703802 0 Loop time of 0.436164 on 1 procs for 214 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 = -16.7038017626 -16.7038017626 -16.7038017626 Force two-norm initial, final = 1.01395e-06 1.22805e-12 Force max component initial, final = 7.83585e-07 6.13237e-13 Final line search alpha, max atom move = 1 6.13237e-13 Iterations, force evaluations = 214 427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3746 | 0.3746 | 0.3746 | 0.0 | 85.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01159 | 0.01159 | 0.01159 | 0.0 | 2.66 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.05 Other | | 0.04971 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63186 ave 63186 max 63186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63186 Ave neighs/atom = 544.707 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:12 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.19061 3.19061 3.19061 Created orthogonal box = (0 0 0) to (3.90769 2.25611 106.842) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.21025 4.51221 5.52631 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.2675 ghost atom cutoff = 10.2675 binsize = 5.13377, bins = 1 1 21 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) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -16.413586 -16.413586 2511.6552 -198.23367 -198.23367 7931.4329 -16.413586 0 100 -16.667302 -16.667302 14.9952 14.47683 13.852763 16.656007 -16.667302 0 200 -16.668532 -16.668532 30.999263 9.6007395 64.320746 19.076302 -16.668532 0 300 -16.668828 -16.668828 2.5303587 1.602013 4.3990256 1.5900375 -16.668828 0 400 -16.668833 -16.668833 0.0042835732 -0.0048105305 0.096470028 -0.078808778 -16.668833 0 500 -16.710846 -16.710846 46.083318 -20.569713 63.329841 95.489827 -16.710846 0 600 -16.719705 -16.719705 -44.458993 -5.6307223 -97.770866 -29.97539 -16.719705 0 700 -16.725781 -16.725781 -6.1893866 -5.3074344 0.065203466 -13.325929 -16.725781 0 800 -16.727566 -16.727566 -4.8027325 -1.118271 -4.7396497 -8.5502769 -16.727566 0 900 -16.728203 -16.728203 -27.625123 -37.718592 8.5322795 -53.689058 -16.728203 0 1000 -16.7291 -16.7291 1.3684221 6.3514014 2.7787093 -5.0248445 -16.7291 0 1100 -16.729239 -16.729239 -27.023956 -10.273651 -31.889806 -38.908412 -16.729239 0 1200 -16.729339 -16.729339 0.069278097 -11.019901 10.686774 0.54096212 -16.729339 0 1300 -16.729404 -16.729404 0.80271922 0.64392067 -0.16594944 1.9301864 -16.729404 0 1400 -16.729447 -16.729447 -5.2342129 -2.4649738 -2.4484776 -10.789187 -16.729447 0 1500 -16.729482 -16.729482 -0.55243427 6.333352 -7.00056 -0.99009482 -16.729482 0 1600 -16.729495 -16.729495 -1.4707364 -1.9078553 -1.5927255 -0.91162841 -16.729495 0 1700 -16.729497 -16.729497 0.011696192 0.031708641 0.1447685 -0.14138857 -16.729497 0 1800 -16.729497 -16.729497 -0.018070365 -0.0084224972 -0.02357749 -0.022211107 -16.729497 0 1900 -16.729497 -16.729497 -0.012432908 -0.015516329 -0.017514429 -0.0042679676 -16.729497 0 2000 -16.729497 -16.729497 0.0014588989 0.0016897206 0.0017757657 0.00091121053 -16.729497 0 2100 -16.729497 -16.729497 -0.00096437717 -0.0016072961 -0.00040004643 -0.00088578896 -16.729497 0 2189 -16.729497 -16.729497 5.9666155e-05 -9.627764e-05 0.00019360455 8.1671558e-05 -16.729497 0 Loop time of 4.29443 on 1 procs for 2189 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.4135858321 -16.7294974085 -16.7294974085 Force two-norm initial, final = 5.30731 1.36404e-07 Force max component initial, final = 4.66297 1.13583e-07 Final line search alpha, max atom move = 1 1.13583e-07 Iterations, force evaluations = 2189 4371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2084 | 3.2084 | 3.2084 | 0.0 | 74.71 Neigh | 0.41258 | 0.41258 | 0.41258 | 0.0 | 9.61 Comm | 0.18563 | 0.18563 | 0.18563 | 0.0 | 4.32 Output | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4873 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8924 ave 8924 max 8924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63162 ave 63162 max 63162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63162 Ave neighs/atom = 544.5 Neighbor list builds = 370 Dangerous builds = 175 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2189 -16.411724 -16.411724 2498.8581 521.20307 -896.71454 7872.0857 -16.411724 0 2200 -16.635671 -16.635671 -254.04878 -376.46134 87.13616 -472.82117 -16.635671 0 2300 -16.662317 -16.662317 -20.107009 4.9347613 -45.641591 -19.614198 -16.662317 0 2400 -16.663825 -16.663825 -32.683211 4.7332215 -124.69071 21.907856 -16.663825 0 2500 -16.713412 -16.713412 59.932717 50.340461 26.231159 103.22653 -16.713412 0 2600 -16.725433 -16.725433 -58.831099 -29.936047 -84.343248 -62.214002 -16.725433 0 2700 -16.728205 -16.728205 3.9001667 11.11292 3.6879795 -3.1003993 -16.728205 0 2800 -16.729261 -16.729261 15.463194 45.94491 -29.503834 29.948506 -16.729261 0 2900 -16.73269 -16.73269 1.6992501 -2.1144493 7.2144204 -0.002220928 -16.73269 0 3000 -16.732863 -16.732863 -9.7282818 -22.449359 -13.337313 6.6018268 -16.732863 0 3100 -16.733005 -16.733005 3.5504342 6.9256433 2.850691 0.87496842 -16.733005 0 3200 -16.733075 -16.733075 1.2937598 0.15513466 2.6141349 1.1120098 -16.733075 0 3300 -16.733176 -16.733176 -1.290723 -4.2307434 -0.92864959 1.287224 -16.733176 0 3400 -16.733246 -16.733246 -0.16208025 -0.95132472 0.5005736 -0.035489651 -16.733246 0 3500 -16.733261 -16.733261 1.050314 1.5321776 0.35180831 1.2669562 -16.733261 0 3600 -16.733275 -16.733275 -0.10621511 -0.15727531 -0.064418775 -0.096951246 -16.733275 0 3700 -16.733276 -16.733276 -0.033261455 -0.018403434 0.014639995 -0.096020928 -16.733276 0 3800 -16.733276 -16.733276 -0.0037642789 -0.012753304 -0.00099484704 0.0024553146 -16.733276 0 3900 -16.733276 -16.733276 -0.0002641804 -0.001568437 0.0012916593 -0.00051576348 -16.733276 0 3974 -16.733276 -16.733276 -4.5759323e-06 -4.6294216e-05 2.8076353e-05 4.4900664e-06 -16.733276 0 Loop time of 3.56018 on 1 procs for 1785 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.4117239292 -16.7332763592 -16.7332763592 Force two-norm initial, final = 5.2928 2.3138e-07 Force max component initial, final = 4.62872 5.16327e-08 Final line search alpha, max atom move = 0.5 2.58164e-08 Iterations, force evaluations = 1785 3564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6405 | 2.6405 | 2.6405 | 0.0 | 74.17 Neigh | 0.38894 | 0.38894 | 0.38894 | 0.0 | 10.92 Comm | 0.13949 | 0.13949 | 0.13949 | 0.0 | 3.92 Output | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3908 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63138 ave 63138 max 63138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63138 Ave neighs/atom = 544.293 Neighbor list builds = 308 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 : 3974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3974 -16.733646 -16.733646 3.9418841 5.3251031 5.3357291 1.1648199 -16.733646 0 4000 -16.733646 -16.733646 -0.043106435 -0.068050628 -0.06644449 0.0051758134 -16.733646 0 4100 -16.733646 -16.733646 -2.5379771e-05 -2.467647e-05 -4.9003083e-05 -2.4597604e-06 -16.733646 0 4101 -16.733646 -16.733646 7.9034484e-05 7.2932915e-05 7.107331e-05 9.3097226e-05 -16.733646 0 Loop time of 0.202019 on 1 procs for 127 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 = -16.7336461905 -16.7336462237 -16.7336462237 Force two-norm initial, final = 0.00448516 9.20054e-08 Force max component initial, final = 0.00313698 5.47347e-08 Final line search alpha, max atom move = 1 5.47347e-08 Iterations, force evaluations = 127 253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17265 | 0.17265 | 0.17265 | 0.0 | 85.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074441 | 0.0074441 | 0.0074441 | 0.0 | 3.68 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.03 Modify | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.07 Other | | 0.02172 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63274 ave 63274 max 63274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63274 Ave neighs/atom = 545.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4101 -16.695023 -16.695023 329.25886 -390.43157 520.28425 857.92389 -16.695023 0 4200 -16.703976 -16.703976 -3.1820454 -9.8423046 0.40539759 -0.10922921 -16.703976 0 4300 -16.703995 -16.703995 0.61602718 0.85342565 0.18108597 0.81356991 -16.703995 0 4400 -16.703995 -16.703995 -0.60416278 -0.4857208 -0.9951518 -0.33161573 -16.703995 0 4500 -16.703995 -16.703995 -0.0031018445 -0.007323612 -0.0025182523 0.00053633094 -16.703995 0 4600 -16.703995 -16.703995 -3.3242459e-05 -2.1026994e-05 -2.9802773e-05 -4.889761e-05 -16.703995 0 4700 -16.703995 -16.703995 -4.3821807e-08 -3.9107333e-08 5.5868081e-08 -1.4822617e-07 -16.703995 0 4800 -16.703995 -16.703995 -5.3981766e-09 -6.6237231e-09 -8.6990776e-09 -8.7172902e-10 -16.703995 0 4801 -16.703995 -16.703995 8.2638639e-11 3.7619348e-10 -3.1690243e-10 1.8862486e-10 -16.703995 0 Loop time of 1.17024 on 1 procs for 700 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 = -16.6950229621 -16.7039949924 -16.7039949924 Force two-norm initial, final = 0.661491 6.67517e-13 Force max component initial, final = 0.504398 2.21673e-13 Final line search alpha, max atom move = 1 2.21673e-13 Iterations, force evaluations = 700 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96393 | 0.96393 | 0.96393 | 0.0 | 82.37 Neigh | 0.030697 | 0.030697 | 0.030697 | 0.0 | 2.62 Comm | 0.044663 | 0.044663 | 0.044663 | 0.0 | 3.82 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.07 Other | | 0.13 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63098 ave 63098 max 63098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63098 Ave neighs/atom = 543.948 Neighbor list builds = 27 Dangerous builds = 12 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4801 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.464 | 3.464 | 3.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4801 -16.703981 -16.703981 0.12963168 -0.088576793 0.1336668 0.34380503 -16.703981 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: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 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 : 4801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4801 -16.703981 -16.703981 0.12963168 -0.088576793 0.1336668 0.34380503 -16.703981 0 4862 -16.703981 -16.703981 -8.8653263e-06 1.965772e-06 -3.5692326e-05 7.1305751e-06 -16.703981 0 Loop time of 0.0990031 on 1 procs for 61 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 = -16.703980553 -16.7039805549 -16.7039805549 Force two-norm initial, final = 0.000235801 5.00486e-08 Force max component initial, final = 0.000202372 2.10094e-08 Final line search alpha, max atom move = 0.5 1.05047e-08 Iterations, force evaluations = 61 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084146 | 0.084146 | 0.084146 | 0.0 | 84.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003695 | 0.003695 | 0.003695 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.06 Other | | 0.0111 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4862 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.464 | 3.464 | 3.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4862 -16.703976 -16.703976 0.042067761 -0.028959196 0.043452424 0.11171005 -16.703976 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: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 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 : 4862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4862 -16.703976 -16.703976 0.042067761 -0.028959196 0.043452424 0.11171005 -16.703976 0 4897 -16.703976 -16.703976 7.2045395e-06 0.00026099025 -0.00035136148 0.00011198485 -16.703976 0 Loop time of 0.0491531 on 1 procs for 35 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 = -16.7039760676 -16.7039760678 -16.7039760678 Force two-norm initial, final = 7.68465e-05 1.07649e-06 Force max component initial, final = 6.57552e-05 3.59274e-07 Final line search alpha, max atom move = 0.5 1.79637e-07 Iterations, force evaluations = 35 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042372 | 0.042372 | 0.042372 | 0.0 | 86.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017693 | 0.0017693 | 0.0017693 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.06 Other | | 0.004982 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4897 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.464 | 3.464 | 3.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4897 -16.703982 -16.703982 -0.045469636 0.030899938 -0.047023748 -0.1202851 -16.703982 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: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 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 : 4897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4897 -16.703982 -16.703982 -0.045469636 0.030899938 -0.047023748 -0.1202851 -16.703982 0 4900 -16.703982 -16.703982 0.0069160276 -0.06746304 0.15515784 -0.066946718 -16.703982 0 5000 -16.703982 -16.703982 1.0928436e-06 -2.9759363e-06 3.8601759e-06 2.3942911e-06 -16.703982 0 5100 -16.703982 -16.703982 3.3626332e-06 1.6613999e-06 5.4022346e-06 3.024265e-06 -16.703982 0 5200 -16.703982 -16.703982 2.5208794e-08 1.8663446e-07 -1.8574251e-07 7.4734437e-08 -16.703982 0 5263 -16.703982 -16.703982 1.8512982e-09 -2.4838023e-08 2.183442e-08 8.557498e-09 -16.703982 0 Loop time of 0.550969 on 1 procs for 366 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 = -16.7039815319 -16.7039815321 -16.7039815321 Force two-norm initial, final = 8.22011e-05 3.05633e-11 Force max component initial, final = 7.08027e-05 1.46203e-11 Final line search alpha, max atom move = 0.5 7.31013e-12 Iterations, force evaluations = 366 731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47076 | 0.47076 | 0.47076 | 0.0 | 85.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020788 | 0.020788 | 0.020788 | 0.0 | 3.77 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.07 Other | | 0.05896 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5263 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.464 | 3.464 | 3.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5263 -16.703978 -16.703978 0.03368428 -0.022771035 0.034608517 0.089215358 -16.703978 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: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 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 : 5263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5263 -16.703978 -16.703978 0.03368428 -0.022771035 0.034608517 0.089215358 -16.703978 0 5300 -16.703978 -16.703978 0.0048621251 0.0011774897 0.0054318086 0.0079770772 -16.703978 0 5376 -16.703978 -16.703978 -3.4699496e-07 -1.1864012e-06 -9.7669521e-07 1.1221115e-06 -16.703978 0 Loop time of 0.385209 on 1 procs for 113 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 = -16.7039775559 -16.703977556 -16.703977556 Force two-norm initial, final = 6.09515e-05 2.27891e-09 Force max component initial, final = 5.25143e-05 6.98344e-10 Final line search alpha, max atom move = 1 6.98344e-10 Iterations, force evaluations = 113 225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32445 | 0.32445 | 0.32445 | 0.0 | 84.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072119 | 0.0072119 | 0.0072119 | 0.0 | 1.87 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.04 Other | | 0.05336 | | | 13.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5376 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.464 | 3.464 | 3.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5376 -16.703976 -16.703976 0.011795044 -0.0078713216 0.012066264 0.031190189 -16.703976 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: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 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 : 5376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5376 -16.703976 -16.703976 0.011795044 -0.0078713216 0.012066264 0.031190189 -16.703976 0 5400 -16.703976 -16.703976 0.00010742826 0.00030310067 -0.00019751659 0.00021670071 -16.703976 0 5500 -16.703976 -16.703976 1.6507023e-06 5.3520944e-06 -1.4025508e-06 1.0025632e-06 -16.703976 0 5600 -16.703976 -16.703976 -9.4186451e-12 2.1572994e-10 1.1221116e-10 -3.5619704e-10 -16.703976 0 Loop time of 0.354645 on 1 procs for 224 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 = -16.7039760678 -16.7039760678 -16.7039760678 Force two-norm initial, final = 2.12235e-05 4.84602e-13 Force max component initial, final = 1.83593e-05 2.09666e-13 Final line search alpha, max atom move = 1 2.09666e-13 Iterations, force evaluations = 224 447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30643 | 0.30643 | 0.30643 | 0.0 | 86.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012353 | 0.012353 | 0.012353 | 0.0 | 3.48 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.01 Modify | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.07 Other | | 0.03558 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5600 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.464 | 3.464 | 3.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5600 -16.703977 -16.703977 -0.010093367 0.0070297472 -0.01047284 -0.02683701 -16.703977 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: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 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 : 5600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5600 -16.703977 -16.703977 -0.010093367 0.0070297472 -0.01047284 -0.02683701 -16.703977 0 5636 -16.703977 -16.703977 1.1421893e-05 8.6229433e-05 -2.6779371e-05 -2.5184382e-05 -16.703977 0 Loop time of 0.0558641 on 1 procs for 36 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 = -16.7039770674 -16.7039770674 -16.7039770674 Force two-norm initial, final = 1.85627e-05 2.35226e-07 Force max component initial, final = 1.57969e-05 8.27399e-08 Final line search alpha, max atom move = 0.5 4.137e-08 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047706 | 0.047706 | 0.047706 | 0.0 | 85.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020995 | 0.0020995 | 0.0020995 | 0.0 | 3.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 0.07 Other | | 0.00602 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5636 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.464 | 3.464 | 3.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5636 -16.703976 -16.703976 0.007794297 -0.0052912196 0.0080272802 0.02064683 -16.703976 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: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 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 : 5636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5636 -16.703976 -16.703976 0.007794297 -0.0052912196 0.0080272802 0.02064683 -16.703976 0 5700 -16.703976 -16.703976 -2.2463871e-06 -2.2437868e-05 -6.1540707e-07 1.6314113e-05 -16.703976 0 5800 -16.703976 -16.703976 -1.3291822e-05 -1.9622575e-06 -1.956284e-05 -1.8350369e-05 -16.703976 0 5900 -16.703976 -16.703976 1.5352343e-07 2.0732373e-06 1.0676814e-06 -2.6803484e-06 -16.703976 0 6000 -16.703976 -16.703976 -1.7086067e-08 -9.7974767e-08 -7.855321e-08 1.2526978e-07 -16.703976 0 6086 -16.703976 -16.703976 6.0731958e-11 2.6944342e-10 3.0843812e-10 -3.9568566e-10 -16.703976 0 Loop time of 0.704941 on 1 procs for 450 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7039762566 -16.7039762566 -16.7039762566 Force two-norm initial, final = 1.42166e-05 5.51224e-13 Force max component initial, final = 1.21532e-05 2.3291e-13 Final line search alpha, max atom move = 1 2.3291e-13 Iterations, force evaluations = 450 899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60064 | 0.60064 | 0.60064 | 0.0 | 85.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026161 | 0.026161 | 0.026161 | 0.0 | 3.71 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.07 Other | | 0.07756 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6086 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.464 | 3.464 | 3.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6086 -16.703976 -16.703976 0.0023106613 -0.0016524311 0.0024189793 0.0061654357 -16.703976 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: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 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 : 6086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6086 -16.703976 -16.703976 0.0023106613 -0.0016524311 0.0024189793 0.0061654357 -16.703976 0 6100 -16.703976 -16.703976 -0.00022482562 -0.00064569748 0.00025651757 -0.00028529696 -16.703976 0 6200 -16.703976 -16.703976 -7.3518515e-07 1.652383e-06 1.2599189e-06 -5.1178573e-06 -16.703976 0 6208 -16.703976 -16.703976 -5.4474296e-07 -1.2733805e-06 -1.1742858e-06 8.1343748e-07 -16.703976 0 Loop time of 0.191634 on 1 procs for 122 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 = -16.7039760678 -16.7039760678 -16.7039760678 Force two-norm initial, final = 4.32731e-06 2.07129e-09 Force max component initial, final = 3.62912e-06 7.49543e-10 Final line search alpha, max atom move = 1 7.49543e-10 Iterations, force evaluations = 122 243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16295 | 0.16295 | 0.16295 | 0.0 | 85.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071597 | 0.0071597 | 0.0071597 | 0.0 | 3.74 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.03 Modify | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.08 Other | | 0.02133 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6208 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.464 | 3.464 | 3.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6208 -16.703977 -16.703977 -0.0031620935 0.0020712541 -0.0032172079 -0.0083403267 -16.703977 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: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 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 : 6208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6208 -16.703977 -16.703977 -0.0031620935 0.0020712541 -0.0032172079 -0.0083403267 -16.703977 0 6237 -16.703977 -16.703977 -9.6821998e-07 -5.6741256e-06 5.4404932e-06 -2.6710276e-06 -16.703977 0 Loop time of 0.052376 on 1 procs for 29 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 = -16.7039765009 -16.7039765009 -16.7039765009 Force two-norm initial, final = 5.65246e-06 8.29302e-08 Force max component initial, final = 4.90932e-06 2.89187e-08 Final line search alpha, max atom move = 0.5 1.44594e-08 Iterations, force evaluations = 29 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044441 | 0.044441 | 0.044441 | 0.0 | 84.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019555 | 0.0019555 | 0.0019555 | 0.0 | 3.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6478e-05 | 3.6478e-05 | 3.6478e-05 | 0.0 | 0.07 Other | | 0.005944 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6237 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.464 | 3.464 | 3.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6237 -16.703976 -16.703976 0.0022638395 -0.0015075643 0.0023178431 0.0059812399 -16.703976 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: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 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 : 6237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6237 -16.703976 -16.703976 0.0022638395 -0.0015075643 0.0023178431 0.0059812399 -16.703976 0 6262 -16.703976 -16.703976 -4.3732297e-06 -1.3881522e-05 -1.0721176e-05 1.1483009e-05 -16.703976 0 Loop time of 0.0417879 on 1 procs for 25 steps with 116 atoms 105.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7039762066 -16.7039762066 -16.7039762066 Force two-norm initial, final = 4.06654e-06 4.41954e-08 Force max component initial, final = 3.5207e-06 1.48715e-08 Final line search alpha, max atom move = 0.5 7.43573e-09 Iterations, force evaluations = 25 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035613 | 0.035613 | 0.035613 | 0.0 | 85.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015385 | 0.0015385 | 0.0015385 | 0.0 | 3.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.07 Other | | 0.004607 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6262 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.464 | 3.464 | 3.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6262 -16.703976 -16.703976 0.00089237967 -0.00058452845 0.00089292343 0.002368744 -16.703976 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: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 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 : 6262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6262 -16.703976 -16.703976 0.00089237967 -0.00058452845 0.00089292343 0.002368744 -16.703976 0 6300 -16.703976 -16.703976 -2.0556461e-05 2.3377727e-05 -6.6021802e-05 -1.9025307e-05 -16.703976 0 6400 -16.703976 -16.703976 -2.5500426e-05 1.0117543e-05 -4.4906377e-05 -4.1712443e-05 -16.703976 0 6442 -16.703976 -16.703976 -2.7097162e-05 -4.1611609e-05 3.5649935e-06 -4.324487e-05 -16.703976 0 Loop time of 0.305603 on 1 procs for 180 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16.7039760678 -16.7039760678 -16.7039760678 Force two-norm initial, final = 1.59803e-06 3.60579e-08 Force max component initial, final = 1.3943e-06 2.5455e-08 Final line search alpha, max atom move = 1 2.5455e-08 Iterations, force evaluations = 180 359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26743 | 0.26743 | 0.26743 | 0.0 | 87.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097246 | 0.0097246 | 0.0097246 | 0.0 | 3.18 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.06 Other | | 0.02821 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6442 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.464 | 3.464 | 3.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6442 -16.703976 -16.703976 -0.00049839867 0.00031898089 -0.00050154379 -0.0013126331 -16.703976 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: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 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 : 6442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6442 -16.703976 -16.703976 -0.00049839867 0.00031898089 -0.00050154379 -0.0013126331 -16.703976 0 6500 -16.703976 -16.703976 1.1215225e-05 -1.132685e-06 4.2202916e-06 3.0558069e-05 -16.703976 0 6600 -16.703976 -16.703976 1.6950923e-07 -3.1715424e-07 -1.5326263e-07 9.7894457e-07 -16.703976 0 6687 -16.703976 -16.703976 -7.1779377e-10 -4.666738e-10 -5.95121e-10 -1.0915865e-09 -16.703976 0 Loop time of 0.451342 on 1 procs for 245 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 = -16.7039760845 -16.7039760845 -16.7039760845 Force two-norm initial, final = 9.51702e-07 9.48506e-13 Force max component initial, final = 7.72648e-07 6.42534e-13 Final line search alpha, max atom move = 1 6.42534e-13 Iterations, force evaluations = 245 489 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39251 | 0.39251 | 0.39251 | 0.0 | 86.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014702 | 0.014702 | 0.014702 | 0.0 | 3.26 Output | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.01 Modify | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.07 Other | | 0.04378 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6687 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.464 | 3.464 | 3.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6687 -16.703976 -16.703976 0.00040665715 -0.000296702 0.00042864833 0.0010880251 -16.703976 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: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 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 : 6687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6687 -16.703976 -16.703976 0.00040665715 -0.000296702 0.00042864833 0.0010880251 -16.703976 0 6700 -16.703976 -16.703976 -6.467996e-09 -3.581185e-05 -2.342288e-05 5.9215325e-05 -16.703976 0 6800 -16.703976 -16.703976 9.644568e-08 8.843392e-08 9.6757386e-08 1.0414573e-07 -16.703976 0 6900 -16.703976 -16.703976 3.300684e-10 2.3324602e-10 3.3035006e-10 4.2660914e-10 -16.703976 0 6917 -16.703976 -16.703976 -2.2842192e-10 -1.549304e-10 -4.8088144e-10 -4.945391e-11 -16.703976 0 Loop time of 0.374909 on 1 procs for 230 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 = -16.7039760567 -16.7039760567 -16.7039760567 Force two-norm initial, final = 7.73878e-07 4.80525e-13 Force max component initial, final = 6.40438e-07 2.83058e-13 Final line search alpha, max atom move = 1 2.83058e-13 Iterations, force evaluations = 230 459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31275 | 0.31275 | 0.31275 | 0.0 | 83.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012663 | 0.012663 | 0.012663 | 0.0 | 3.38 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.06 Other | | 0.04918 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6917 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.464 | 3.464 | 3.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6917 -16.703976 -16.703976 6.4644033e-05 -6.3891707e-05 7.6459971e-05 0.00018136383 -16.703976 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: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 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 : 6917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6917 -16.703976 -16.703976 6.4644033e-05 -6.3891707e-05 7.6459971e-05 0.00018136383 -16.703976 0 6936 -16.703976 -16.703976 1.2840353e-07 1.0881802e-07 1.4890834e-07 1.2748423e-07 -16.703976 0 Loop time of 0.0308039 on 1 procs for 19 steps with 116 atoms 103.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -16.7039760678 -16.7039760678 -16.7039760678 Force two-norm initial, final = 1.85387e-07 3.95488e-09 Force max component initial, final = 1.06755e-07 1.13976e-09 Final line search alpha, max atom move = 0.5 5.6988e-10 Iterations, force evaluations = 19 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026337 | 0.026337 | 0.026337 | 0.0 | 85.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011539 | 0.0011539 | 0.0011539 | 0.0 | 3.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.08 Other | | 0.003289 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6936 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.464 | 3.464 | 3.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6936 -16.703976 -16.703976 1.0557986e-05 2.9533472e-06 5.9422104e-06 2.2778402e-05 -16.703976 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: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 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 : 6936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6936 -16.703976 -16.703976 1.0557986e-05 2.9533472e-06 5.9422104e-06 2.2778402e-05 -16.703976 0 7000 -16.703976 -16.703976 6.6208866e-07 1.3529604e-06 1.0346607e-06 -4.0135506e-07 -16.703976 0 7099 -16.703976 -16.703976 -1.3884096e-08 -2.0275408e-08 -2.1399571e-08 2.2691418e-11 -16.703976 0 Loop time of 0.286793 on 1 procs for 163 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 = -16.7039760574 -16.7039760574 -16.7039760574 Force two-norm initial, final = 5.87723e-08 1.98717e-11 Force max component initial, final = 2.06831e-08 1.25963e-11 Final line search alpha, max atom move = 1 1.25963e-11 Iterations, force evaluations = 163 325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24732 | 0.24732 | 0.24732 | 0.0 | 86.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097861 | 0.0097861 | 0.0097861 | 0.0 | 3.41 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.01 Modify | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.06 Other | | 0.02949 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7099 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.464 | 3.464 | 3.464 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7099 -16.703976 -16.703976 -7.5087689e-05 6.1026677e-05 -8.2275133e-05 -0.00020401461 -16.703976 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: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 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 : 7099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7099 -16.703976 -16.703976 -7.5087689e-05 6.1026677e-05 -8.2275133e-05 -0.00020401461 -16.703976 0 7100 -16.703976 -16.703976 8.4053919e-05 7.9356054e-05 6.902961e-05 0.00010377609 -16.703976 0 7190 -16.703976 -16.703976 2.0205417e-07 1.2195537e-06 1.0685687e-06 -1.68196e-06 -16.703976 0 Loop time of 0.142047 on 1 procs for 91 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 = -16.7039760567 -16.7039760567 -16.7039760567 Force two-norm initial, final = 1.60625e-07 1.38919e-09 Force max component initial, final = 1.20088e-07 9.90042e-10 Final line search alpha, max atom move = 1 9.90042e-10 Iterations, force evaluations = 91 181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1221 | 0.1221 | 0.1221 | 0.0 | 85.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050139 | 0.0050139 | 0.0050139 | 0.0 | 3.53 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.02 Modify | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.06 Other | | 0.01481 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8832 ave 8832 max 8832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63082 ave 63082 max 63082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63082 Ave neighs/atom = 543.81 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:13 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 ***********************************************************